lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(N)P(=O)(O)O
InChIKey: CCYLOQJVEOHSGI-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 140.08, ALogP -1.59, HBA 3, HBD 4, PSA 109.57, QED 0.35
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)O
InChIKey: FCNVXOHFLIBILW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 222.22, ALogP 0.37, HBA 3, HBD 4, PSA 95.58, QED 0.52
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)O
InChIKey: PTRBOGHDUIAFRB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 236.25, ALogP 0.76, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): NC(CNCC1CCNCC1)P(=O)(O)O
InChIKey: URLVWQSQTPWELN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.24, ALogP -0.96, HBA 4, HBD 5, PSA 107.61, QED 0.39
Compound (SMILES): NC(CNCCN1CCNCC1)P(=O)(O)O
InChIKey: URXWEUUHBUFBRN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 252.25, ALogP -2.06, HBA 5, HBD 5, PSA 110.85, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: QNKKKMQBKFURKO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 286.31, ALogP 1.54, HBA 3, HBD 4, PSA 95.58, QED 0.62
Compound (SMILES): Nc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: ZMOXZXZELGWRBL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.22, ALogP -0.18, HBA 4, HBD 5, PSA 121.6, QED 0.36
Compound (SMILES): COc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: VWNDRFCIOOHIKL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 260.23, ALogP 0.25, HBA 4, HBD 4, PSA 104.81, QED 0.55
Compound (SMILES): NCc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: PRJZGAQJDFCWMW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 259.25, ALogP -0.3, HBA 4, HBD 5, PSA 121.6, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)O)cc1
InChIKey: HFIVLLBFACNAFN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 274.26, ALogP 0.29, HBA 4, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: AGQYESULXBATKV-MNDYBZJGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 568.64, ALogP 4.86, HBA 10, HBD 2, PSA 145.47, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: XWVIXWVXOLKNKR-AQLQTECXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: RALXQSUJFFLQBR-AQLQTECXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 14.31 nM (pChEMBL 7.840000152587891)
Descriptors: MW 647.54, ALogP 5.63, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: MZRQMAIBNDXWEQ-BVMLUPFRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.67, ALogP 5.17, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: AKHXOIJBMVXWSJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 617.11, ALogP 5.82, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: PPHITHNLCOUDOY-LPEPFOFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 661.56, ALogP 5.93, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XWDGSSYFCBMVEA-BVMLUPFRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 598.67, ALogP 4.87, HBA 11, HBD 2, PSA 154.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: KHDZTPNMZCTKCJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.56 nM (pChEMBL 7.610000133514404)
Descriptors: MW 633.11, ALogP 5.52, HBA 11, HBD 2, PSA 154.7, QED 0.13
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: UUCGFRNSTWGDKJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.42 nM (pChEMBL 7.420000076293945)
Descriptors: MW 677.56, ALogP 5.63, HBA 11, HBD 2, PSA 154.7, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CATQJVYULSTQBK-KOQODJNWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 897.1, ALogP -2.18, HBA 12, HBD 16, PSA 404.89, QED 0.02
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 3 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 3 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)O)c2)NC(=O)N1
InChIKey: SJWYJDDFSFWNTR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.38, ALogP 2.67, HBA 4, HBD 5, PSA 136.21, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: GDCBQWYGIXMEOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 422.42, ALogP 2.33, HBA 4, HBD 5, PSA 128.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccc3)c2)NC(=O)N1
InChIKey: JNVSJVSIHCPPTE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.52, ALogP 3.9, HBA 4, HBD 5, PSA 128.01, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cccc(F)c3)c2)NC(=O)N1
InChIKey: BXTYCBBDHNQJNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.51, ALogP 4.04, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1
InChIKey: YJQKIQOVJOGHMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.5, ALogP 4.18, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ASPDMKGCEMLVBM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1
InChIKey: IZSJBHQHSUTYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.48, ALogP 3.73, HBA 5, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: HIMCDCBIIUKINL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.51, ALogP 4.04, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: YVDQCMBKHJXCJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 445.5, ALogP 3.74, HBA 6, HBD 2, PSA 115.89, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DRGYSZXRUDJHLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.47, ALogP 3.87, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIKey: QLQWEADMFLXRFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 590.74, ALogP 6.81, HBA 4, HBD 3, PSA 97.11, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: XXSKJMYJASNWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.92, ALogP 4.38, HBA 5, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: ABCWZPHDNAKJOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 494.37, ALogP 4.49, HBA 5, HBD 2, PSA 106.66, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: LYBBVPLEWYRNSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.43, ALogP 5.39, HBA 3, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: SCOOEICZZQAXBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.29, ALogP 5.85, HBA 3, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CC3CC(NC(=O)c4ccc(F)cc4)C3)ccc2nc1N
InChIKey: PSZHCLIOXMDYSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 590.74, ALogP 6.67, HBA 4, HBD 3, PSA 97.11, QED 0.2
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: LXBIVXKQYPZTSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 613.74, ALogP 7.16, HBA 5, HBD 3, PSA 110, QED 0.16
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: RTOUKFMBOVMEOT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 617.77, ALogP 7.54, HBA 5, HBD 3, PSA 110, QED 0.14
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [14C]-AEA hydrolysis in mouse N18TG2 cell membrane incubated for 30 mins by scintillation counting
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin after 30 to 60 mins
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1
InChIKey: WGGSXHRZQATNAN-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.47, ALogP 4.92, HBA 8, HBD 2, PSA 107.1, QED 0.41
Compound (SMILES): O=C1N=C(C(=O)c2c[nH]c3ccccc23)N/C1=C\c1c[nH]c2cc(O)ccc12
InChIKey: DOCOAQYXWJFYRB-WSVATBPTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbbeta2 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.37, ALogP 3.11, HBA 4, HBD 4, PSA 110.34, QED 0.33
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Mixed type inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 assessed as enzyme/inhibitor complex using 3-O-methylfluorescein phosphate as substrate at 10 uM incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega, proliferation in H1703 cell line)) EUB0000147b AXL
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIKey: AREYWCZYVPSHGS-NVMNQCDNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.51, ALogP 2.54, HBA 6, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL in human HeLa cells after 1 hr by ELISA
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIKey: YPVDEDXOCCSSBO-KGLIPLIRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-VPUGGFGBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 939.13, ALogP -2, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1603.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
InChIKey: MNKUBDFRBLXMFB-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.44, ALogP 2.66, HBA 6, HBD 3, PSA 117.72, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
InChIKey: VUOPYQGECFTBJV-PMACEKPBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.5, ALogP 0.99, HBA 5, HBD 5, PSA 137.31, QED 0.34
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: GKLFRECPDGZABT-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of recombinant mouse SphK2 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human M5 receptor expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1
InChIKey: LLGIDGFELHHCJD-GJZUVCINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 4.73, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OLQQTKIYHCRMPQ-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3Cl)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OXJXBBSJYVUZFL-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3C(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: CPYFFHNQEQJLOD-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.44, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3OC(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: KJXARCLVFDMEMR-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCC(CN(C)C)C2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: GRXACSZEXPOWKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.45, ALogP 3.54, HBA 7, HBD 3, PSA 112.9, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Induction of HA-tagged human APJ receptor internalization expressed in HEK-293 cells after 30 mins by ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1533.83
Compound (SMILES): Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1
InChIKey: VQGGQIGYLGHRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction. Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 μM. A reference compound was included on each assay plate in order to validate that plate; on one plate of every assay run, two additional reference compounds were included. The final buffer conditions were as follows: 60 mM Hepes, pH 7.0, 0.05% BSA, 2 mM DTT. Incubations were carried out at RT (22° C.) for 2 h for Pim-1, 1 hour and 30 min for Pim-3, and 45 min for Pim-2. The reaction was stopped by the addition of 3 mM EDTA, and fluorescence was measured by an HTRF® Rubystar microplate reader.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.43, ALogP 3.96, HBA 4, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): CCCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIKey: QTIQZQUAJDJRAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction. Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 μM. A reference compound was included on each assay plate in order to validate that plate; on one plate of every assay run, two additional reference compounds were included. The final buffer conditions were as follows: 60 mM Hepes, pH 7.0, 0.05% BSA, 2 mM DTT. Incubations were carried out at RT (22° C.) for 2 h for Pim-1, 1 hour and 30 min for Pim-3, and 45 min for Pim-2. The reaction was stopped by the addition of 3 mM EDTA, and fluorescence was measured by an HTRF® Rubystar microplate reader.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 335.41, ALogP 3.04, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-VHSXEESVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HZPDHXFCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human SF-His6-tagged histamine H4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated response incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-JKSUJKDBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KITWVDOAAQWOFA-IAPPQJPRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 645.51, ALogP 3.75, HBA 8, HBD 3, PSA 159.23, QED 0.19
Compound (SMILES): N#C[C@H](Cc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIVUPFVOZFGDGY-AHWVRZQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 601.46, ALogP 3.38, HBA 7, HBD 3, PSA 150, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation in human HeLa cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of 1 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of 1 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: GDCBQWYGIXMEOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays were performed with the ADP-Glo system using 0.1 μg ROCK1 and 1 μg S6K substrate, and 100 μM ATP for 60 min prior to addition of ADP-GLO Reagent, and allowed to incubate for an additional 40 min prior to the addition of the Kinase Detection Reagent and imaging on a PHERASTAR system.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.42, ALogP 2.33, HBA 4, HBD 5, PSA 128.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1
InChIKey: YJQKIQOVJOGHMP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.5, ALogP 4.18, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33