lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant N-terminal GST-tagged CDC25A (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 2 hrs
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant Plk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VACYSOBRJYAGAW-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to Grb7-SH2 domain (unknown origin) using 100 mM phosphate buffer by SPR analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1417.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PCZJPLQNPZHTJQ-BVCATKTLSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM Tris/1 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1459.56
Compound (SMILES): CC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: JAVDJDQEDRNTQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 206.17, ALogP 2.21, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: GIGJIIJGHXYZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 220.19, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: QWJQWXDSWXGISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: YYGHBQVPXHKCRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)(F)F
InChIKey: VSAZMHWIUAZWGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 232.21, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIKey: OUPUWBKBRTXEIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.19, ALogP 2.28, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)F)c1
InChIKey: ACIBUVSZJSBTER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 212.24, ALogP 3.43, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: FFMMFXZONQYESO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 188.18, ALogP 1.91, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: KIPNKBSUTXPLGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 202.2, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: QYQDDTYKNXOHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)F)cn1
InChIKey: OMWCMVDBFIANLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)F
InChIKey: LCJHAMFHXGMYLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 214.21, ALogP 2.45, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)F)cn1
InChIKey: SJSTZEWGUCLUTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 202.2, ALogP 1.99, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)(C)c1cccc(C(=O)CF)c1
InChIKey: GQBFKBBDGKNSLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 194.25, ALogP 3.14, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)CF)cn1
InChIKey: FBYSAQUXVSAHSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 170.19, ALogP 1.62, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(C)n1cc(C(=O)CF)cn1
InChIKey: MKFBTCMZCVVDQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 184.21, ALogP 2.01, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCC(C)n1cc(C(=O)CF)cn1
InChIKey: GKQNVTASUWRGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(CC)n1cc(C(=O)CF)cn1
InChIKey: NWHBKNONEOGQEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CF)c1cnn(C2CCCC2)c1
InChIKey: IUCANLAVDXMGCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 196.22, ALogP 2.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(C)Cn1cc(C(=O)CF)cn1
InChIKey: ICORYXMUVRLABT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.21, ALogP 1.69, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain (unknown origin) assessed as dissociation constant at 25 degreeC by isothermal titration calorimetric analysis
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Competitive fluorescence polarization binding assay (FKBP1B)
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XELJYZITRZHXDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: GBCKRVFSRNVEOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N)cc1
InChIKey: XEQZESLQIKOUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(N)c1
InChIKey: NNPCSBWURCGCBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZGQHZEDUFBEHQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: OVBJXRKEFCLDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HZUPRCMKJDIJCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JDGBESBPGDFPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)c(C)c1
InChIKey: FJATVDRILQFLBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUYBPZKYWPNHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: QNDZXOJKFBMSKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: SGPJHCHZBWEFLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: XIELCZGHLSBOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: NMRVFRYIFBTSLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)c(C)c1
InChIKey: NFJDQICJUMRGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: NQZUDRUZBFMADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(F)c4)nn3)cc2o1
InChIKey: FPAYGZSFDMDGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIKey: MCWLIUONRNBVEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 353.76, ALogP 3.61, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Br)c4)nn3)cc2o1
InChIKey: SUNCOTOCUZJYSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.22, ALogP 3.72, HBA 6, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GMEVNZGJRMYVKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.35, ALogP 2.96, HBA 7, HBD 0, PSA 79.38, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc2o1
InChIKey: GSHZAVMULBGMCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIKey: GTDVHWNQTPBKAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 387.32, ALogP 3.97, HBA 6, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(O)cc4)nn3)cc2o1
InChIKey: ZSCKAXRHIRDYSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.32, ALogP 2.66, HBA 7, HBD 1, PSA 90.38, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: BTZBYLGUPBBXFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 363.33, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WIUDCHLBGORNGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 398.4, ALogP 1.6, HBA 8, HBD 1, PSA 130.31, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: YHJCJMURBWECJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.38, ALogP 3.37, HBA 8, HBD 0, PSA 100.36, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIKey: GSYHUWGTCOWOMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.35, ALogP 3.26, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIKey: YVLSMICQQJATAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 349.42, ALogP 3.97, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CNc4ccccc4)nn3)ccc12
InChIKey: SFUZCYOWOKPQLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 332.36, ALogP 3.29, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: AOSAIHVVLGCXQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(S(F)(F)(F)(F)F)c2)c1
InChIKey: FFUYABNKRZIFBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIKey: RBZKHEAQINDUAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: CUMCDOPLRDLUMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: PJWRVDWTVAOOQV-JWCAMHMTSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1452.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZXLZUCADFTVDHK-WUNQXOFZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1453.63
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4043 nM (pChEMBL 5.389999866485596)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WIAXFFNFTIOWHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 518.6, ALogP 5.67, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of low 45 degC heat -induced activation
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP present during reaction by FRET assay
Measurement: Ki = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1006.27
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: HATXMKFRRQUAFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O
InChIKey: WMBBZVHMQPQPSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BRKUTQGSVAOCPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: FQFLDBKSBBCIMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: QZVULTBRCJQMMO-BTFLMBNSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 531.44, ALogP 3.07, HBA 7, HBD 4, PSA 121.08, QED 0.39
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: INHHPEGPWFCJLB-WHLCUDGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545.47, ALogP 3.46, HBA 7, HBD 4, PSA 121.08, QED 0.37
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: HCUHNHRIBFNJKR-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 547.49, ALogP 3.68, HBA 7, HBD 4, PSA 121.08, QED 0.4
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: XAPZEJASZMKPEN-ZGVNINRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 559.5, ALogP 3.85, HBA 7, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIKey: YXXQUJGFZPLXJV-AIBWQOBZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 740.67, ALogP 3.7, HBA 15, HBD 7, PSA 242.88, QED 0.08
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O
InChIKey: IFLHDGGEJKVLAF-FEMPFSAESA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 824.74, ALogP 4.84, HBA 17, HBD 5, PSA 255.02, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCNC(=O)N1CCN(C)CC1
InChIKey: JNGRMEMVULIXBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23