lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: FRYYMRSAZOXGSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: GTYOZBBDZYFUBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.43, ALogP 2.78, HBA 4, HBD 3, PSA 117.69, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: PFJSFJUTXSUOTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: CKFJOVKBQUDQTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.4, ALogP 3.14, HBA 5, HBD 1, PSA 120.37, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: ZQPGYUAIEBRJDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.41, ALogP 2.99, HBA 5, HBD 2, PSA 123.53, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: XKYITFDJLMPWLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 368.41, ALogP 3.5, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: XKAQFZLONLOUSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): Nc1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: OAKZJHWEHHAVPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): COc1ccc2nc3c(c(NCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: LVWDYJONVHLIIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.64, ALogP 5.07, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: JMDGGQINMCLMOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 517.67, ALogP 5.46, HBA 6, HBD 3, PSA 92.71, QED 0.36
Compound (SMILES): COc1ccc2nc3c(c(NCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: MGRHULYUJRQSQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 531.7, ALogP 5.85, HBA 6, HBD 3, PSA 92.71, QED 0.32
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: UHRMTCOEBUUBLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 545.72, ALogP 6.24, HBA 6, HBD 3, PSA 92.71, QED 0.28
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: VVKDAPKAJJSSNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 559.75, ALogP 6.63, HBA 6, HBD 3, PSA 92.71, QED 0.24
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: LVNDSHVRALPGHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 573.78, ALogP 7.02, HBA 6, HBD 3, PSA 92.71, QED 0.21
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIKey: CSLMOZNRVLKZJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 587.81, ALogP 7.41, HBA 6, HBD 3, PSA 92.71, QED 0.19
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@]24C)O3)cc1
InChIKey: XKDGQMPLQPRTCS-HHPVDLARSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.55, ALogP 4.55, HBA 6, HBD 1, PSA 85.97, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: LHKWCVMCNOROFZ-MCPFUKIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.6, ALogP 4.02, HBA 8, HBD 2, PSA 115.43, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)[C@H](O)CC[C@]24C)O3)cc1
InChIKey: GECAUTUYQKKNPV-XIVUVDIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.56, ALogP 4.34, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)O3)cc1
InChIKey: ZAYVSCMOIFKFEU-KCXTWHPGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 5.22, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]2(C)O3)cc1
InChIKey: YKIBSZXLXSOWFC-HXABMTEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.55, ALogP 5.43, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@@H](O)C[C@@H](OC(C)=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: IEHWJHMZQDRWLL-SAQJKEKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.6, ALogP 2.99, HBA 9, HBD 3, PSA 135.66, QED 0.51
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1O
InChIKey: FTTNXWIFPFEOQT-JUDWXZBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 512.56, ALogP 3.15, HBA 9, HBD 3, PSA 135.66, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CBVCZFGXHXORBI-UVMOQAHJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease assessed as cleavage of Lys-Ala-Arg-Val-Nle-NphGlu-Ala-Nle-NH2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)[C@H](F)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KFBCFYNJFLJDPD-BDMNMGLZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease assessed as cleavage of Lys-Ala-Arg-Val-Nle-NphGlu-Ala-Nle-NH2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.79, ALogP 2.81, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)[C@@H](F)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KFBCFYNJFLJDPD-WRPZGQSPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease assessed as cleavage of Lys-Ala-Arg-Val-Nle-NphGlu-Ala-Nle-NH2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 631.79, ALogP 2.81, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](O)[C@@H](F)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KFBCFYNJFLJDPD-DNCBKPDFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease assessed as cleavage of Lys-Ala-Arg-Val-Nle-NphGlu-Ala-Nle-NH2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.79, ALogP 2.81, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](O)[C@H](F)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KFBCFYNJFLJDPD-CTGDMVBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease assessed as cleavage of Lys-Ala-Arg-Val-Nle-NphGlu-Ala-Nle-NH2
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 631.79, ALogP 2.81, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MWPYFGLASMUYAV-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: MJBNFAWLBDDEBY-KATARQTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 227.28, ALogP 0.82, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIKey: MJBNFAWLBDDEBY-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.28, ALogP 0.82, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIKey: FGXCQYPLGGTWJZ-VGMNWLOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 245.27, ALogP 1.12, HBA 3, HBD 1, PSA 70.12, QED 0.81
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C3CCCN32)cc1
InChIKey: IXPXEQZTDJHQOU-IUVRKTCKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.47, ALogP 2.29, HBA 4, HBD 2, PSA 90.49, QED 0.48
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3C3CCCN32)cc1
InChIKey: ZKYXGGOBGFQKGN-IUVRKTCKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CCCN32)cc1
InChIKey: OSFKGAFBVLQRLH-IUVRKTCKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cc(F)cc(F)c4)C(=O)[C@H]3C3CCCN32)cc1
InChIKey: YOSZEUOKWNYEEM-IUVRKTCKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 424.45, ALogP 2.57, HBA 4, HBD 2, PSA 90.49, QED 0.45
Compound (SMILES): CC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C(=N)N)cc3)[C@H]2C(=O)N1Cc1ccccc1
InChIKey: NJCFDWCZYXNKMR-ILBZXIDRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition measured every 10 secs for 60 secs by spectrophotometric analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.57, ALogP 3.79, HBA 3, HBD 2, PSA 73.42, QED 0.58
Compound (SMILES): CC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C(=N)N)cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1
InChIKey: TUXQJCGZSSXZQA-ILBZXIDRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition measured every 10 secs for 60 secs by spectrophotometric analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.56, ALogP 3.93, HBA 3, HBD 2, PSA 73.42, QED 0.55
Compound (SMILES): CC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C(=N)N)cc3)[C@H]2C(=O)N1Cc1ccc(Cl)cc1
InChIKey: LVAIBFBNGXNDPW-ILBZXIDRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition measured every 10 secs for 60 secs by spectrophotometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.01, ALogP 4.44, HBA 3, HBD 2, PSA 73.42, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)[C@H]3[C@H](C4CCCN4[C@H]3c3ccc(C(=N)N)cc3)[C@H]2C(C)C)cc1
InChIKey: XETNTDPUFDNJKX-UJYXNCKDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition measured every 10 secs for 60 secs by spectrophotometric analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.6, ALogP 3.8, HBA 4, HBD 2, PSA 82.65, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: IJHKSKJRRNOZMS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using N-methylsulfonyl-D-phe-gly-arg-p-nitroaniline as substrate assessed as release of p-nitroaniline after 60 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.52, ALogP 4.46, HBA 3, HBD 4, PSA 91, QED 0.32
Compound (SMILES): CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DDNHMWFOTGZHOR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 584.67, ALogP 4.42, HBA 8, HBD 1, PSA 128.31, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
InChIKey: OQIWZBQSWOIZFA-IEZRXWCASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1422.49
Compound (SMILES): O=C(Cn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GCWXIEBVWMNMSQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 847.91, ALogP 5.74, HBA 12, HBD 5, PSA 245.45, QED 0.08
Compound (SMILES): O=C(CCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: MLGRLAGIJBRFMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 861.93, ALogP 6.13, HBA 12, HBD 5, PSA 245.45, QED 0.07
Compound (SMILES): O=C(CCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: UGJHXZNKONCOKX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 875.96, ALogP 6.52, HBA 12, HBD 5, PSA 245.45, QED 0.07
Compound (SMILES): CC/C(=C(/CC)c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIKey: UJJYWQMRLMGNIU-QURGRASLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at full length human PXR transfected in human HepG2 cells assessed as reduction in rifaximin-induced receptor transactivation after 18 hrs by luciferase reporter assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 356.46, ALogP 4.16, HBA 4, HBD 2, PSA 58.92, QED 0.63
Compound (SMILES): Cc1cc(-c2onc(C)c2C(=O)Sc2ccccc2)no1
InChIKey: DVFCSRCPPGGKJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at PXR (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.34, ALogP 3.88, HBA 6, HBD 0, PSA 69.13, QED 0.68
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO
InChIKey: JIXNEPDMGSNJOM-AUBQSUGRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 572.83, ALogP 5.57, HBA 6, HBD 4, PSA 107.22, QED 0.2
Compound (SMILES): C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: GHJSMGTZWLBPHU-DSAUVPRUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 484.68, ALogP 4.99, HBA 5, HBD 2, PSA 91.67, QED 0.57
Compound (SMILES): C=C(C)[C@@H](O)[C@@H](O)C[C@@H](C)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: MPDDCFALNXXKHF-AJFHEMKZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.68, ALogP 5.58, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): CC(=O)O[C@@H](C[C@@H](C)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H](O)C(C)(C)O
InChIKey: QFRHSOZLXIIAOY-SUQVKKFHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 33410 nM (pChEMBL 4.480000019073486)
Descriptors: MW 528.73, ALogP 5.35, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC(=O)[C@]3(C)[C@@]2(C)CC1=O
InChIKey: MERCJFBNQLQGLG-BFAYCBBUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 500.68, ALogP 3.96, HBA 6, HBD 3, PSA 111.9, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: SSNKUHZPKQIDOG-BPUIFRPTSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 502.69, ALogP 4.13, HBA 6, HBD 3, PSA 107.36, QED 0.5
Compound (SMILES): CCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: QVVRXENOONWNGX-IPAXGOGQSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 518.78, ALogP 5.84, HBA 5, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): C=C(C)[C@@H](O)[C@@H](O)C[C@@H](C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: KSXSGXZOFUHSPA-HQQZCOGHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 456.71, ALogP 6.63, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)C=C1
InChIKey: OVJNKAWWCRMIMP-UNPOXIGHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 488.71, ALogP 4.57, HBA 5, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C1=CC=C1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: OKSOIVLQNAAMNU-QXGHGRIXSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.71, ALogP 6.63, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): C[C@@H]1CC(=O)[C@@H](C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C=C[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIKey: TZUCUQTWDXYCLJ-WXECSZRISA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 58790 nM (pChEMBL 4.230000019073486)
Descriptors: MW 468.68, ALogP 5.82, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@@H](O)CC2=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)CC[C@@]21C
InChIKey: DCYOPZMJKBYLCO-QJDZRUNDSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.68, ALogP 4.32, HBA 5, HBD 4, PSA 97.99, QED 0.44
Compound (SMILES): CC(=O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: REQFSBZCSAVEMZ-HYUJZPPJSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 71590 nM (pChEMBL 4.139999866485596)
Descriptors: MW 368.52, ALogP 4.85, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CC(=O)O[C@@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O
InChIKey: WXHUQVMHWUQNTG-GLHMJAHESA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 532.76, ALogP 5.37, HBA 6, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: PGQUPZCFLHXEHV-KPYCMCGFSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 22740 nM (pChEMBL 4.639999866485596)
Descriptors: MW 486.69, ALogP 4.78, HBA 5, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: CXFVPKAJKNKSNF-DNRQRXMOSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.73, ALogP 5.82, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O[C@@H]1C(C)(C)O
InChIKey: QJQGTCCCAJRIPR-QRPPABIJSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 41140 nM (pChEMBL 4.389999866485596)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C=C[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIKey: ZQFQEWOYCZTQFY-OZBSICFQSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 17270 nM (pChEMBL 4.760000228881836)
Descriptors: MW 470.69, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C=C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIKey: YDONEKYGVGENMF-XEDHJYNPSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 512.73, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): C=C(C)[C@H](O)[C@@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1
InChIKey: MRBFVJVQQIVGMY-CDJAXXMBSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.69, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@@H]3OC(=O)C[C@@]4(C)[C@H](C(C)(C)C(=O)O)CC[C@@](C)([C@@H]34)[C@@]2(C)CC1
InChIKey: KKXUNIAWSGXCIU-BFUVOVAVSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 20850 nM (pChEMBL 4.679999828338623)
Descriptors: MW 520.71, ALogP 4.47, HBA 6, HBD 4, PSA 124.29, QED 0.29
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: CYPPDOFLICANMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.64, ALogP 5.45, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: KSTZJULPHDWERN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.06, ALogP 5.71, HBA 5, HBD 3, PSA 83.48, QED 0.39
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UORVVOCXCLCVTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.09, ALogP 6.1, HBA 5, HBD 3, PSA 83.48, QED 0.34
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: DUACEZNSYNKOQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.12, ALogP 6.49, HBA 5, HBD 3, PSA 83.48, QED 0.3
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UGEBTJZBDCKUJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.14, ALogP 6.88, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: LQLZUORNIXSABC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.17, ALogP 7.27, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: CFKPVXGCGGKCOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 578.2, ALogP 7.66, HBA 5, HBD 3, PSA 83.48, QED 0.22
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: MATYDNFWBAVIBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.22, ALogP 8.05, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)c1ccc[nH]1)C(=O)O
InChIKey: SNWUMHOWSUMZMA-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 2.26, HBA 5, HBD 3, PSA 117.08, QED 0.52
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O
InChIKey: SADZWVPFPGZCGW-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 2.06, HBA 5, HBD 2, PSA 104.53, QED 0.74
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)N1CCCCCC1)C(=O)O
InChIKey: YHDOFDDLYBMZPS-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.45, HBA 5, HBD 2, PSA 104.53, QED 0.73
Compound (SMILES): CC1CCCN(C(=O)CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)C1
InChIKey: DIVAEWJIJWMPTG-OMOCHNIRSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 412.49, ALogP 2.31, HBA 5, HBD 2, PSA 104.53, QED 0.73
Compound (SMILES): CC1CCN(C(=O)CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)CC1
InChIKey: BCNHJTGWDLZYHG-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.31, HBA 5, HBD 2, PSA 104.53, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: NWFVILXYDWDSCL-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 0.91, HBA 6, HBD 2, PSA 113.76, QED 0.71
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC1CCCC1)C(=O)O
InChIKey: HDFXGRBTUXFJFU-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 2.11, HBA 5, HBD 3, PSA 113.32, QED 0.63
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC1CCCCC1)C(=O)O
InChIKey: YSINJGWKWOYEQD-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 412.49, ALogP 2.5, HBA 5, HBD 3, PSA 113.32, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC1CCCCCC1)C(=O)O
InChIKey: JHLGTMSGLDNSFZ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 2.89, HBA 5, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: YSCVTBPUXMGFJY-NFRJURENSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.57, ALogP 3.14, HBA 5, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)N1CCCC1)C(=O)O
InChIKey: ZFGZKSSBPVNDNG-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 1.28, HBA 5, HBD 2, PSA 104.53, QED 0.8
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)N1CCCCC1)C(=O)O
InChIKey: ODLKOZHXDGHXDN-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 1.67, HBA 5, HBD 2, PSA 104.53, QED 0.79
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)N1CCCCCC1)C(=O)O
InChIKey: NUYZXVGQLNHQLC-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 2.06, HBA 5, HBD 2, PSA 104.53, QED 0.78
Compound (SMILES): CC1CCCN(C(=O)C[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)C1
InChIKey: GMERWGASSGOMOQ-FBMWCMRBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 1.92, HBA 5, HBD 2, PSA 104.53, QED 0.77
Compound (SMILES): CC1CCN(C(=O)C[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)CC1
InChIKey: TWKIUQUXGJSZJC-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 398.46, ALogP 1.92, HBA 5, HBD 2, PSA 104.53, QED 0.77
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)N1CCOCC1)C(=O)O
InChIKey: JPMCYXYCSMHFPC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 0.52, HBA 6, HBD 2, PSA 113.76, QED 0.75
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC1CCCC1)C(=O)O
InChIKey: PKMABHQZPQWTFV-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 1.72, HBA 5, HBD 3, PSA 113.32, QED 0.67
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC1CCCCC1)C(=O)O
InChIKey: DAEVUDSYZMJUKO-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.46, ALogP 2.11, HBA 5, HBD 3, PSA 113.32, QED 0.66
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC1CCCCCC1)C(=O)O
InChIKey: LOLPMGAIJIBOEU-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 412.49, ALogP 2.5, HBA 5, HBD 3, PSA 113.32, QED 0.6
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: ZAOZIQLYJYHRLB-XVPJOVGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 450.54, ALogP 2.75, HBA 5, HBD 3, PSA 113.32, QED 0.6
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O
InChIKey: VKQVQSJCBBIJFN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.45, ALogP 3.67, HBA 4, HBD 2, PSA 84.22, QED 0.52
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCOCC1)C(=O)O)c1ccc2ccccc2c1
InChIKey: HPSGGBAMUDXLNK-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 370.4, ALogP 1.66, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCOCC1)C(=O)O)c1cc2ccccc2o1
InChIKey: FYGFWCARSYSHJQ-CYBMUJFWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 360.37, ALogP 1.25, HBA 5, HBD 2, PSA 109.08, QED 0.8