lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: FVOPVLMOSPEWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.42, ALogP -0.09, HBA 5, HBD 2, PSA 95.74, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCOCC2)s1
InChIKey: CEVFZHVZMHZPRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 307.36, ALogP -1.54, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): CC1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YPZSGGRHSBFMRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 319.41, ALogP -0.14, HBA 7, HBD 2, PSA 118.28, QED 0.75
Compound (SMILES): NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: LRAJHSGWEBRKIH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.2, HBA 5, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)ccc2n1Cc1ccccc1
InChIKey: WWFSEKYXWVUKSB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 588.56, ALogP 5.51, HBA 5, HBD 3, PSA 105.12, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCOCC2)cc1
InChIKey: XUMGJDGDGUQHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.38, ALogP -0.01, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: TWKVITUONQBAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.52, ALogP 1.48, HBA 5, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: HYKBWCOBEOHSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.5, ALogP -0.06, HBA 8, HBD 2, PSA 121.52, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JHXPEEIJZNPINP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 538.65, ALogP 4.77, HBA 6, HBD 2, PSA 102.32, QED 0.32
Compound (SMILES): CN1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: BXZSQERBAIEVJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 320.4, ALogP -1.63, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c(c2)nc(CCNC(=O)NC(C)(C)C)n3Cc2ccccc2)cc1
InChIKey: RSUHQYDTZUCNTK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 549.7, ALogP 4.21, HBA 6, HBD 3, PSA 114.35, QED 0.27
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to recombinant PPARbeta-LBD (254 to 441 residues) (unknown origin) expressed in Escherichia coli Rosetta2 cells by isothermal titration calorimetry
Measurement: Kd = 27620 nM (pChEMBL 4.559999942779541)
Descriptors: MW 418.44, ALogP 3.21, HBA 8, HBD 2, PSA 95.84, QED 0.74
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: JXKWIINSAIDBMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 325.43, ALogP 1.39, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: GYMZSAGPGBSTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 401.53, ALogP 2.62, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): CN1CCN(CCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YIITVSJYXKOOBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 334.43, ALogP -1.24, HBA 8, HBD 2, PSA 121.52, QED 0.65
Compound (SMILES): CC(C)(C)CC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JOVBZGLMNXAXTG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 536.67, ALogP 4.8, HBA 5, HBD 2, PSA 93.09, QED 0.3
Compound (SMILES): CC(C)(COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: ZTMDXFVSRFQNLX-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1
InChIKey: ZKUIDNFBWWVULC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 299.35, ALogP -0.4, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1
InChIKey: HDRGXDCWQGZPJQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.52, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): CC(C)[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: YMMHAHMATMOTRF-MXUAVAHLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.65, ALogP 6.42, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)OC(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: DSOGYBQXIUXXBY-YYGZZXRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity for Acetylcholinesterase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.55, ALogP 3.39, HBA 8, HBD 2, PSA 115.43, QED 0.62
Compound (SMILES): CC1CCN(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: WKAFHOCLSQSSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.46, ALogP 1.78, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCN2CCOCC2)cc1
InChIKey: AZYDHFZTNIEVFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 327.41, ALogP 0.38, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): C[C@@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: TXYRLWYXGWLWIJ-RHLLTPQKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@H]1C
InChIKey: COJFASLRENZFLP-FNZLKOBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C2CCCCC2)s1
InChIKey: KVOPMRICDIBARO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.53, ALogP 6.42, HBA 5, HBD 1, PSA 79.73, QED 0.4
Compound (SMILES): C[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: WLGDFYOOSGHIPS-RHLLTPQKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(C)[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: KRKRBIVNILCKBI-OWPQXHQJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.65, ALogP 6.56, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cc1ccc(/C(=N\N=C(\N)S)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: FNELUHSZTXLTQN-XMHGGMMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.26, ALogP 4.3, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CC1c1ccccc1
InChIKey: DIOJIFYCWQBZFF-PGMHBOJBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.3, ALogP 4.75, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): CC[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: MYPYUWTXZVADBB-KHWNGSORSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: SHANKUTWRXLKIV-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CC(C)[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: KRKRBIVNILCKBI-QUFBTCJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.65, ALogP 6.56, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): N/C(S)=N/N=C(\COc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: FIJYOQYJGIYCIK-XMHGGMMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.26, ALogP 4.02, HBA 3, HBD 2, PSA 59.97, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(\CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VXWORSGAIFVSON-HMMYKYKNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.29, ALogP 4.57, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): CC[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: NWKCPPJDKLUHDY-KEKPKEOLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CC1(C)CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: ZFDWXHMWRIPYFL-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CC[C@@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: NWKCPPJDKLUHDY-MXSCXNJPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: WLGDFYOOSGHIPS-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): CCCC/C(=N\NC(N)=S)c1ccc(Cl)c(Cl)c1
InChIKey: ZFWBXQAVLYJGIL-LFIBNONCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 304.25, ALogP 3.72, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): CC(C)(C)/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: FRTMXXHOLKYEJU-YBEGLDIGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.25, ALogP 3.99, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: MUJPWSPVNZGJOW-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory concentration of the compound was determined against neuraminidase B (B/Memphis/3/89) of Influenza virus
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 301.34, ALogP 0.57, HBA 5, HBD 2, PSA 101.93, QED 0.7
Compound (SMILES): C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C
InChIKey: COJFASLRENZFLP-WZZYAGEBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: JVZKLBBWGMIYNM-CDGCEXEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase A (A/Tokyo/3/67) of Influenza virus
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.37, ALogP 1.29, HBA 4, HBD 3, PSA 104.31, QED 0.73
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: HWVNPMGPQVXXSC-QGOAFFKASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.28, ALogP 4.52, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cocn2)o1
InChIKey: YNORESTXLAAJLQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): CC[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UOZGUWHPVZIRDP-AOLGGSBGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): N/C(S)=N/N=C(\C=C\c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: YCDLIADNLQNFRV-NSHOPTMOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.27, ALogP 4.66, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): C[C@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C
InChIKey: COJFASLRENZFLP-UXHLOXSISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): N/C(S)=N/N=C(\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: NOWCNBDPTWLOJL-XMHGGMMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.26, ALogP 4.18, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): CC[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UOZGUWHPVZIRDP-YNOBPPCASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncn2C)nc1
InChIKey: DZXNOBGIMAGUSX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.48, ALogP 5.47, HBA 7, HBD 0, PSA 90.03, QED 0.31
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: CLEXPFRKZBZIKK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 558.56, ALogP 5.12, HBA 8, HBD 1, PSA 110.99, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of di-arylpropionitrile by luciferase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OVHHNUWVHOKUKE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.47, ALogP 6.16, HBA 5, HBD 0, PSA 74.63, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: WRKNSZOZSIBSSM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 599.62, ALogP 5.22, HBA 8, HBD 0, PSA 111.07, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(Cl)c(Cl)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: UHRAFDSLBQHPNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.35, ALogP 7.59, HBA 4, HBD 0, PSA 50.84, QED 0.27
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NO
InChIKey: GNDJOJQVOFQQBM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Binding affinity towards aminopeptidase N
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 233.29, ALogP 2.44, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration for 50% inhibition of human melanocortin-5 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): COC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: NQMORFTYVLNGOV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.5, ALogP 4.08, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1
InChIKey: NSEVAJAIYPKQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.48, ALogP 4.95, HBA 6, HBD 0, PSA 91.7, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): COC(=O)C1C2C=CC(CC2)C1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: RJLHDHQCZVMFRU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.32, HBA 6, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1
InChIKey: VLRNWUFGTCSJDO-GGWOSOGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 5 mins by cAMP-competition binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1
InChIKey: GZLGCYSBOHBCCK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.5, ALogP 4.63, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)O)c1
InChIKey: QFDVATDDSQALHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 4.83, HBA 6, HBD 1, PSA 111.93, QED 0.43
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1
InChIKey: PSLCBYNYWOWMGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: HQIHZXMANDEWIH-GSGOWXKQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FVSFZNKZAWLBHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 530.73, ALogP 5.33, HBA 4, HBD 0, PSA 57.69, QED 0.31
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: UGLIOSUKEZPTCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: MQFKIDUREUWWAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory concentration against human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 547.77, ALogP 5.01, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FBCOMGDKGBJAAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.72, ALogP 5.17, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): CN(C(=O)Cc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: HTMHLBGJBTZBCX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.6, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YQBDDKXLWVVVHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 530.73, ALogP 5.31, HBA 4, HBD 0, PSA 57.69, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Competitive inhibition of PIM1 in presence of ATP
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1coc2ccc(C(=N)N)cc12
InChIKey: ALQRDVOSAXNUHX-VWRAKTAISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.56, ALogP 4.28, HBA 5, HBD 3, PSA 118.41, QED 0.26
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-IDJHTKJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: DRPLNMFPBUMNGK-GMAHTHKFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.52, ALogP 3.17, HBA 7, HBD 5, PSA 145.99, QED 0.2
Compound (SMILES): CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
InChIKey: AWUASRQQAQTHGV-ULNHQPMUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.36, ALogP 1.88, HBA 5, HBD 0, PSA 100.83, QED 0.34
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: LKOJGSWUMISDOF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: IXFMMIUGPTXQNZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.62, ALogP 6.94, HBA 4, HBD 3, PSA 88.2, QED 0.16
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: STRWSSNCXNGKII-VXKWHMMOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: XYYMPRGTRMYUFW-QDXAHCSKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 477.63, ALogP 4.75, HBA 5, HBD 3, PSA 105.27, QED 0.25
Compound (SMILES): O=c1[nH]c2c(Cc3ccccc3)coc2c(=O)n1O
InChIKey: ZTYGZYOHPCUUJF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 258.23, ALogP 1.11, HBA 5, HBD 2, PSA 88.23, QED 0.67
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NNC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-YRJFWPOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21
InChIKey: IJAUZAZYLHIGKV-VWRAKTAISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 509.63, ALogP 3.2, HBA 6, HBD 3, PSA 139.41, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@H](O)NC[C@H](O)COc2ccccc2)cc1
InChIKey: KHTYUEYHICYTDU-GMAHTHKFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 5, PSA 102.85, QED 0.32
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: SRWVIUSCTTYZOM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 537.65, ALogP 4.73, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: QISGVPCJJWFECQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.64, ALogP 6.49, HBA 5, HBD 3, PSA 96.79, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.O=C(O)C(F)(F)F
InChIKey: YWNOODZEZGUOTR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: DGHKJGUWJOJKFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.66, ALogP 6.07, HBA 6, HBD 4, PSA 122.81, QED 0.11
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2c(=O)n1O
InChIKey: WOBAHOOLQNKVID-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.101 nM (pChEMBL 10)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1csc2[nH]c(=O)n(O)c(=O)c12
InChIKey: VCPLNXWOFQOPTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 198.2, ALogP 0.3, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AMPFAWSAQNNVDP-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): CCNC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: OFVMHNDEZFVMQX-QDXAHCSKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.65, ALogP 4.32, HBA 4, HBD 4, PSA 108.07, QED 0.29
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)NCC(N)=O)c2c1.O=C(O)C(F)(F)F
InChIKey: FZNXFSNOQJDNET-YRJFWPOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.64, ALogP 2.79, HBA 5, HBD 5, PSA 151.16, QED 0.22