lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C(F)(F)F)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: QAWQNXXSPFROGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Nc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: OGCUEJPUMKMXND-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 15521 nM (pChEMBL 4.809999942779541)
Descriptors: MW 269.26, ALogP 1.38, HBA 6, HBD 3, PSA 101.37, QED 0.58
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: WELNOLGZOJEAHM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 9635 nM (pChEMBL 5.019999980926514)
Descriptors: MW 268.27, ALogP 2.11, HBA 5, HBD 2, PSA 75.35, QED 0.71
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1
InChIKey: ARDGKRAEEBANRD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 287.3, ALogP 2.27, HBA 7, HBD 3, PSA 91.4, QED 0.59
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: WPLABUPGUVWYRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.59, ALogP 4.19, HBA 5, HBD 2, PSA 73.39, QED 0.54
Compound (SMILES): CC(C)CN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XGAXOXNDFFELKW-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B from human brain
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.5, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LUSGQYPAKJPYRG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 467.6, ALogP 3.81, HBA 8, HBD 3, PSA 133.22, QED 0.32
Compound (SMILES): CN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1
InChIKey: ZVQNYKZBGIWMBC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.62, ALogP 3.96, HBA 8, HBD 3, PSA 127.23, QED 0.34
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: UFUIWSCEKYYNSU-AHWVRZQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 599.15, ALogP 6.65, HBA 7, HBD 2, PSA 96.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1
InChIKey: CECGPGIRCUPABU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.6, ALogP 8.21, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CC(C)CC(C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FQUZKOFMRJWANS-BGERDNNASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B from human brain
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.47, ALogP 3.32, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CCl
InChIKey: XTUJPBGFAFIANJ-IMHHWWNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.12, ALogP 7.26, HBA 3, HBD 2, PSA 66.4, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CCl
InChIKey: XTUJPBGFAFIANJ-RASRKNKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.12, ALogP 7.26, HBA 3, HBD 2, PSA 66.4, QED 0.12
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: VHVWQYNOEGPBOE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.4, ALogP 4.61, HBA 3, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccco3)cc2)cc1
InChIKey: HPVNCPWBFIDQCW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.56, ALogP 3.63, HBA 9, HBD 3, PSA 146.36, QED 0.33
Compound (SMILES): Cc1ccc(COCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)o1
InChIKey: HYBYPWBBEUMDOZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.59, ALogP 3.94, HBA 9, HBD 3, PSA 146.36, QED 0.32
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: LQPANVKWJKDPIF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.44, ALogP 6.99, HBA 3, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccccc2C(=O)C1=O
InChIKey: BUICHKDLXVBEPZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.3, ALogP 5.37, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3cccnc3)cc2)cc1
InChIKey: LDMGQTMXBXGVDJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.59, ALogP 3.44, HBA 9, HBD 3, PSA 146.11, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNC3CCCC3)cc2)cc1
InChIKey: ILTZJBWIYYDRAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.61, ALogP 3.36, HBA 8, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: AEYWOOIGXQPBHS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 408.54, ALogP 6.36, HBA 3, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(C)C1=C(c2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: DFBADKDMIJKZMI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 358.48, ALogP 5.52, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCC3CCCC3)cc2)cc1
InChIKey: OBDUDEIQRJXAIR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 480.64, ALogP 3.6, HBA 8, HBD 4, PSA 136.02, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNc3ccccc3)cc2)cc1
InChIKey: PKWHPZLQHOJBJW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.59, ALogP 3.94, HBA 8, HBD 4, PSA 136.02, QED 0.3
Compound (SMILES): CC(C)C1=C(c2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: ZMFOKOSZYNMITK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.33, ALogP 3.91, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in baculovirus infected sf9 cells assessed as increase in calcium flux measured every 1 sec for 60 secs by Calcium plus dye based FLIPR assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=c1c2c(O)c(I)c(O)c(I)c2ncn1-c1ccc(O)cc1
InChIKey: MEXVQMNBNLSCCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 522.04, ALogP 2.71, HBA 6, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ICWNTBUEKRQPME-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.04, ALogP 5.39, HBA 6, HBD 3, PSA 107.7, QED 0.31
Compound (SMILES): CCc1ccc(CC(O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)cc1
InChIKey: HGNFVFHSIKQWQB-XJDOXCRVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.58, ALogP 4.32, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CI
InChIKey: PQFPUMUNFLHBGN-IMHHWWNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.57, ALogP 7.46, HBA 3, HBD 2, PSA 66.4, QED 0.07
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1ccccc1
InChIKey: WMEUGWYECRHASZ-OYKVQYDMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.48, ALogP 3.4, HBA 3, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cccc(C(F)(F)F)c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: NWNDKLAEZZBIHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: AJGPMMOCRYQLNY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.09, ALogP 2.45, HBA 3, HBD 3, PSA 98.07, QED 0.32
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ABGCTQYLJZGMBM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.11, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIKey: DQLDMXGXNPDHDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 395.5, ALogP 3.69, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZZXVDSCUNRLYPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 520.64, ALogP 4.93, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)cc1
InChIKey: BEUFUKHUURWENE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCCC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: FGUAFUHOYLNTRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.6, ALogP 4.79, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: YNFROJBIFZUSFU-FPOVZHCZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.46, ALogP 4.17, HBA 4, HBD 2, PSA 81.99, QED 0.46
Compound (SMILES): C=CCC1(N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21
InChIKey: JETADCIDVOPMFX-SXUHKEFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.7, ALogP 3.83, HBA 7, HBD 3, PSA 109.36, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1
InChIKey: DYGWDUYHDIXIJY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.98, ALogP 6.54, HBA 4, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C#N)c3cc(C(=O)O)ccc32)cc1
InChIKey: CBXHHCBCHPWQAO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.55, ALogP 5.76, HBA 5, HBD 1, PSA 92.32, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: VPOFGSXFQMDGLT-LOSJGSFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.58, ALogP 5.06, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: JPGAELIQPGNZNB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.59, ALogP 6.51, HBA 5, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(-c3ccccc3)c2)cc1
InChIKey: FBSYWZQEXIMEQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.6, ALogP 5.36, HBA 3, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: SWEULPXWCJTJIE-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.48, ALogP 4.29, HBA 4, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: CRNNORZZZWLJSM-NQCNTLBGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 453.58, ALogP 5.19, HBA 4, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: SDEZJSYVFCHZOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.6, ALogP 5.48, HBA 4, HBD 2, PSA 87.07, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: YQNDWHKGOQHVNT-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.4, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: FADJIPFJANIADX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 513.61, ALogP 5.22, HBA 6, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): COc1cccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIKey: LMYNSVJAWVGIBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 467.54, ALogP 3.57, HBA 7, HBD 0, PSA 63.49, QED 0.58
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: ABFWFUAKPRLLAW-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 359.43, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIKey: LTSCYVQPSBMCFH-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 432.47, ALogP 5.94, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): Cc1cccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIKey: LWSZJTQQUMNMOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: VJPBVQZEPQLKCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.62, ALogP 4.24, HBA 5, HBD 2, PSA 73.39, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1
InChIKey: OICMTYRVBGKDDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.64, ALogP 4.57, HBA 5, HBD 2, PSA 73.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZRMVCTOEWAWOLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 458.57, ALogP 3.75, HBA 5, HBD 1, PSA 64.6, QED 0.6
Compound (SMILES): O=C(CCCCCCC/C=C\CCOC(=O)c1ccccc1)N[C@H](CO)Cc1ccc(O)cc1
InChIKey: SKVDFCMNTDMWJH-RSXIBPCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.61, ALogP 4.95, HBA 5, HBD 3, PSA 95.86, QED 0.18
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccccc2)s1
InChIKey: YGVZBXDRZZDCFJ-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.53, ALogP 3.75, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ZWWMPCBWNHQSJR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.55, ALogP 5.7, HBA 5, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)OCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIKey: IIBAMQCLXUXRTK-DADDIACRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 634.51, ALogP 6.49, HBA 6, HBD 3, PSA 144.62, QED 0.03
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1
InChIKey: APXHYSJSTXRVDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 429.94, ALogP 4.35, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc3ccccc3c2)s1
InChIKey: XMZZINOBVHKJPS-HMTLIYDFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.59, ALogP 4.91, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ISKXPUZPVCCNMQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.57, ALogP 6.09, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: NESDMEUWISZOKC-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccccc2-c2ccccc2)s1
InChIKey: PJXYETJBFXBRRJ-NQCNTLBGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): COCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: QRTTXLQPQIUZPS-LEWJYISDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 405.54, ALogP 3.54, HBA 4, HBD 2, PSA 87.07, QED 0.46
Compound (SMILES): COCCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: SHDNMDIQJRONIG-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.56, ALogP 3.59, HBA 4, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: FQZHBMQEEUCQNE-HOTGVXAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.47, ALogP 4.06, HBA 5, HBD 2, PSA 77.81, QED 0.64
Compound (SMILES): Cc1noc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)n1
InChIKey: RRDLPMSKDHTLFS-HOTGVXAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 409.41, ALogP 3.29, HBA 6, HBD 2, PSA 103.84, QED 0.65
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: UAXLYVRHOALTNF-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.33, ALogP -0.77, HBA 8, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CC(C)C(C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NUSBJDDBONBCBS-XJDOXCRVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B from human brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.45, ALogP 2.93, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O
InChIKey: AUOKOTNIRWRURV-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.26, ALogP -1.24, HBA 8, HBD 3, PSA 157.76, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1
InChIKey: MOBWPWFLKIDCCI-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.49, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.42
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNc3ccc(F)cc3)cc2)cc1
InChIKey: UKXCKIILKMJVFF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.58, ALogP 4.07, HBA 8, HBD 4, PSA 136.02, QED 0.29
Compound (SMILES): CC(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RHUXJBWYAVILLW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.53, ALogP 3.45, HBA 7, HBD 3, PSA 123.99, QED 0.57
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptors
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCc1nc(N)nc(NCC(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DBRMYPICDAFVBO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 453.61, ALogP 4.37, HBA 7, HBD 3, PSA 110, QED 0.44
Compound (SMILES): CCc1nc(N)nc(NCCO)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VSIYWZCDHWQCFF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.56, ALogP 2.71, HBA 8, HBD 4, PSA 130.23, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCc3ccccc3)cc2)cc1
InChIKey: VXFFYUQBOHHCAS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.62, ALogP 3.61, HBA 8, HBD 4, PSA 136.02, QED 0.28
Compound (SMILES): CCc1nc(N)nc(NC2CC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CQLONWSTSZOCKY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 3.88, HBA 7, HBD 3, PSA 110, QED 0.49
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)c1=O)C(=O)O
InChIKey: GLDOLXHQGHKSAD-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.36, ALogP -1.28, HBA 8, HBD 3, PSA 161.69, QED 0.53
Compound (SMILES): CCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CUPOAFCUPQVFSP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.56, ALogP 3.67, HBA 7, HBD 3, PSA 123.99, QED 0.5
Compound (SMILES): CC(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NRBARWDAWHLLSP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.56, ALogP 3.52, HBA 7, HBD 3, PSA 123.99, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccc(F)cc2)cc1
InChIKey: ZSPAEDJDADQTKU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 413.49, ALogP 3.83, HBA 3, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JIAJPIQRIJHHAB-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.42, ALogP 3.39, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: TVZIAMLRFHJDFH-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.49, ALogP 5.08, HBA 3, HBD 3, PSA 80.71, QED 0.43
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: MQVPDECTVKAJFG-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.44, ALogP 4, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GNPSTHRVAFKOMP-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.48, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(C)(N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)C(=O)N2
InChIKey: JTWDROYVKFPRKK-ONDWPURDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 567.68, ALogP 3.28, HBA 8, HBD 3, PSA 118.59, QED 0.38
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RVRXXNHDJPRNIP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.59, ALogP 4.06, HBA 7, HBD 3, PSA 123.99, QED 0.43
Compound (SMILES): N#Cc1cc(Cl)nc(OCc2ccnc(Cl)c2)c1
InChIKey: MNMWRNWFNYWLKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of mGlu5 receptor by FLIPR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.11, ALogP 3.23, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: YYDWMUXZSMHCTN-DGPALRBDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 570.71, ALogP 6.48, HBA 6, HBD 2, PSA 79.63, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: IXWGPRBQGAIZSF-KKUMVYOXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.67, ALogP 9.19, HBA 5, HBD 2, PSA 92.7, QED 0.08
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTXPMDYAPLGEGF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.61, ALogP 4.45, HBA 7, HBD 3, PSA 123.99, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Cc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1
InChIKey: FGVQBPLDXHZOLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.71, ALogP 4.19, HBA 8, HBD 4, PSA 153.09, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CCC(=O)NCc3cccc(Cl)c3)cc2)cc1
InChIKey: YFQQMWDYCMFAGS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 565.1, ALogP 4.23, HBA 8, HBD 4, PSA 153.09, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN)cc2)cc1
InChIKey: IDRUGBOYXBWVAA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.49, ALogP 1.78, HBA 8, HBD 4, PSA 150.01, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: MUGNRMBEMZIHHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.45, ALogP 4.57, HBA 4, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)C1=C(Nc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: SGQQVIJPBSJORP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 5.55, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KTCILTCRKRTEHY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.52, ALogP 2.04, HBA 8, HBD 4, PSA 136.02, QED 0.46
Compound (SMILES): CC(C)C1=C(Nc2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: HHIYZEJIOLXXOB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.35, ALogP 3.93, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NC(C)C)cc1
InChIKey: BZBFVTWEYHYWAY-RTWAWAEBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.56, ALogP 6.38, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: IXWGPRBQGAIZSF-HWNQJZBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.67, ALogP 9.19, HBA 5, HBD 2, PSA 92.7, QED 0.08
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: UJBOQYCZTOTBAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 363.34, ALogP 5.29, HBA 3, HBD 0, PSA 38.67, QED 0.5
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccccc4F)c3)ccc2F)c(F)c1
InChIKey: CMRJVDJLBFKXKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: BKAMPSRSQOUJKP-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.4, QED 0.51
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: FLQPTDVBDVSSED-MBSDFSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 5.29, HBA 5, HBD 2, PSA 70.4, QED 0.47
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N21
InChIKey: PKOPGQYFQBKBPB-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.68