lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZZSMAQLIEZGUAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 604.8, ALogP 7.88, HBA 5, HBD 2, PSA 88.39, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Q30H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Q30H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12
InChIKey: HWOSBFKYMJKNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.42, ALogP 4.59, HBA 6, HBD 0, PSA 68.71, QED 0.43
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: SMMSWOMXOZLOPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.49, ALogP 5.06, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cccc12
InChIKey: GRUKVISAMVIBMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.91, HBA 6, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(Cl)cc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: GMMUXNMEUKQUDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.81, ALogP 3.35, HBA 6, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)cc(Cl)cc12
InChIKey: GADZGPRXMCMYKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 3.41, HBA 6, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cc(Cl)cc12
InChIKey: ATZIOAQUXHMXMB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.87, ALogP 4.56, HBA 6, HBD 0, PSA 55.57, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cc(Cl)cc12
InChIKey: WFCPIPPRQIESHF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 448.93, ALogP 5.71, HBA 6, HBD 0, PSA 55.57, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: SSKYDZFFVVWHKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: DWEFAHAEADDLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: SODLEAQKNKUJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Br)cccc3c2=O)cc1
InChIKey: JRTQRCLIQIVFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: SPHGSSZXWVOCPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Br)cc3c2=O)cc1
InChIKey: UHTUNNFNQFDVPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1
InChIKey: HRPSKYKWKISKFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(F)cccc3c2=O)cc1
InChIKey: JHVZOVZWIJWSKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: BLCZLXARXRTELN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cccc(C)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: JUDSHLVIXVXGCS-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.37, ALogP 2.35, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: ISOSJSYJSANOPI-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.42, ALogP 2.85, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)NO
InChIKey: NGOVNMCXCFCRIG-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.48, ALogP 3.98, HBA 3, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1c(F)cccc1F)C(=O)NO
InChIKey: KRVHVJXEUOXCTL-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.29, ALogP 2.01, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): Cc1cc(C)c(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c(C)c1
InChIKey: YGJKVSWFTZLAGW-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.39, ALogP 2.65, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c(C)c1
InChIKey: NCRKWMXPKPAAQF-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.37, ALogP 2.35, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(F)cc1F)C(=O)NO
InChIKey: NVIUWXLGDPUJQC-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.29, ALogP 2.01, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)NO
InChIKey: LSNONHDFECMSFP-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 334.2, ALogP 3.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c(OC)c1
InChIKey: ATGLEOCFRCGDJZ-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.37, ALogP 1.75, HBA 5, HBD 4, PSA 108.92, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1F
InChIKey: RYAXDOAZOPQNCK-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.33, ALogP 1.88, HBA 4, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl
InChIKey: GQZGLBVLOYTYEW-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 313.79, ALogP 2.69, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1c(F)cccc1F)C(=O)NO
InChIKey: VEJSSYFWDHHNKZ-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.32, ALogP 1.68, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1c(Cl)cccc1Cl)C(=O)NO
InChIKey: LOBIHFKSYAUUMB-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.23, ALogP 2.71, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
InChIKey: IJLRZCJOVWWKMB-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.32, ALogP 1.68, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c(OC)c1
InChIKey: DJGQDCCMNVKPNA-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.39, ALogP 1.42, HBA 5, HBD 4, PSA 108.92, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(F)c(F)c1)C(=O)NO
InChIKey: QXRUCDCVGUHGRF-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 315.32, ALogP 1.68, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1C
InChIKey: OPDKYCNMBLFHGN-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.39, ALogP 2.02, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): O=C(O)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: HDCGSENWVPTNKR-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition incubated for 2 mins by ELISA
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 272.26, ALogP 2.67, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): COC(=O)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: NPNITAUBTSROKF-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition incubated for 2 mins by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.28, ALogP 2.76, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVFCCRJSBNUDDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 233.29, ALogP 2, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YPAQIAZVIPIPPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 3499 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): CC(C)c1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IRABTZHXKCTBRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 275.37, ALogP 3.12, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: KOIRVGHETLIDBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 283.35, ALogP 3.15, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1
InChIKey: JBAOMUKVIWMCLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 261.3, ALogP 1.81, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): COC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: TUJHMQXKPBPYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 6965 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BJLAHYUZLVYPAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LPESBVCEXRGQGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 258.3, ALogP 1.87, HBA 3, HBD 1, PSA 83.95, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1
InChIKey: ISHVKZQPCLEIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 6966 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): COc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GUHMJKPMFNHUCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 9516 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 87.85, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIKey: WFCHDBICEJFHQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.29, ALogP 4.43, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: BBRAYSOSKRWLLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BZWJFXUXQSIAML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FGJNMMSBSNRDFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 234.28, ALogP 1.4, HBA 3, HBD 1, PSA 73.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIKey: HGZKFXIUXSUJHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 284.34, ALogP 2.55, HBA 3, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NPDJZKBPXMHAGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: LXRKXXNMJMUGLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.3, ALogP 1.73, HBA 4, HBD 1, PSA 78.62, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: CDICELDQWHDLPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIKey: DJUZPQGODHKWNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: FQMXYEJYLSYDSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc2c1
InChIKey: NFQHLBXPDUBZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 2645 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.36, ALogP 2.49, HBA 3, HBD 2, PSA 85.18, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: WFRSMRFJLFEYKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 184.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 273.31, ALogP 2.75, HBA 3, HBD 1, PSA 73.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3s2)cc1
InChIKey: DJCAHYJNGAOVQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 370.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.38, ALogP 3.22, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: IGMVWRILYKDKTP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 502, ALogP 5.85, HBA 8, HBD 1, PSA 103.73, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: PHKFROGFEMALBY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.99, ALogP 5.88, HBA 9, HBD 1, PSA 123.08, QED 0.17
Compound (SMILES): CCOC(=O)c1sc(NCc2cn(Cc3ccc(C#N)cc3)cn2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: OCIAXDFXJLRUGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 502, ALogP 5.85, HBA 8, HBD 1, PSA 103.73, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: ZABYRPJDECIZCI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 602.12, ALogP 7.18, HBA 9, HBD 0, PSA 121.24, QED 0.2
Compound (SMILES): CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: DFXRNQLHOUWLNW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 622.1, ALogP 7.21, HBA 10, HBD 0, PSA 140.59, QED 0.11
Compound (SMILES): CCOC(=O)c1sc(N(Cc2cn(Cc3ccc(C#N)cc3)cn2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: YWCUUZWIODXZPK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 602.12, ALogP 7.18, HBA 9, HBD 0, PSA 121.24, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)c1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: XRIYELGXTNWKPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 574.06, ALogP 6.7, HBA 8, HBD 1, PSA 132.24, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1cncn1Cc1ccc([N+](=O)[O-])cc1)c1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: HPHGMOYDIRLTCA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 594.05, ALogP 6.73, HBA 9, HBD 1, PSA 151.59, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1cn(Cc2ccc(C#N)cc2)cn1)c1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: GTSDCDBHALJEJN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.06, ALogP 6.7, HBA 8, HBD 1, PSA 132.24, QED 0.26
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNc2scc(-c3ccc(Cl)cc3)c2C#N)cc1
InChIKey: OJPCADPVISIEDM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.94, ALogP 5.67, HBA 6, HBD 1, PSA 77.43, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)csc1NCc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: BVDBXZCOEACWLX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.92, ALogP 5.71, HBA 7, HBD 1, PSA 96.78, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cnc(CNc3scc(-c4ccc(Cl)cc4)c3C#N)c2)cc1
InChIKey: GTWJDPOBPWEGMS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.94, ALogP 5.67, HBA 6, HBD 1, PSA 77.43, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)Cc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: VSZUAPYSZPDEHJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 697.22, ALogP 7.56, HBA 11, HBD 0, PSA 136.55, QED 0.12
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cc2c[nH]cn2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: OQGKNOILXLDTOX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.87, ALogP 4.02, HBA 6, HBD 2, PSA 107.87, QED 0.59
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1-c1ccc2c(C(C)C)c(O)c(O)c(C(=O)O)c2c1
InChIKey: LADXGVMILJCEHE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.54, ALogP 6.43, HBA 6, HBD 6, PSA 155.52, QED 0.17
Compound (SMILES): Cc1ccccc1-c1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C
InChIKey: DAMBWURSQGQZJS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.41, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1cccc(-c2cc3c(C(=O)O)c(O)c(O)c(C(C)C)c3cc2C)c1
InChIKey: QVOXDJSYAIGWRG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.41, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c(C(=O)O)c(O)c(O)c(C(C)C)c3cc2C)cc1
InChIKey: CECXNCSIHSXTFC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.41, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(Cl)cc1
InChIKey: UVJCQLZLLZFFKA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 384.86, ALogP 5.63, HBA 3, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): O=C1Cc2cc(O)c(=O)oc2-c2c1cc(O)c(O)c2O
InChIKey: XDPPFYIKPNDQEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 meaured for 3 mins in presence of NADH by fluorescence analysis
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 276.2, ALogP 0.87, HBA 7, HBD 4, PSA 128.2, QED 0.53
Compound (SMILES): O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YBXGCNSFQUQFHL-YRIDSSQKSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 incubated for 15 mins in presence of NADH by fluorescence analysis
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 483.4, ALogP 1.25, HBA 8, HBD 5, PSA 141.61, QED 0.37
Compound (SMILES): O=C(O)CCCCn1cc(CCCCn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)nn1
InChIKey: RFXQOOPGZYPPLZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 550.62, ALogP 4.56, HBA 7, HBD 3, PSA 134.9, QED 0.15
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C(C)C(C)C)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIKey: XKKNUBKQASRZCH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.57, ALogP 5.01, HBA 8, HBD 3, PSA 149.55, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1
InChIKey: PKVCAQKGXZUIDA-ZTJJKMQJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shift assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 534.98, ALogP 5.99, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC
InChIKey: OELHXJQUNXVIPN-SQUITACLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 595.03, ALogP 6.01, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): c1cnc2[nH]cc(CCn3cc(-c4c[nH]c5ncccc45)nn3)c2c1
InChIKey: WFWWJSRBUFKYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): c1ccc(-c2cn(CCc3c[nH]c4ncccc34)nn2)cc1
InChIKey: UXNUPQDTPWKSKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 3.06, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(Cn1cc(-c2c[nH]c3ncccc23)nn1)c1c[nH]c2ncccc12
InChIKey: YBWKNCSMTABEKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)c1c[nH]c2ncccc12
InChIKey: SQPXTVBSHRRFRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.33, ALogP 2.7, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): c1cnc2[nH]cc(CCCn3cc(-c4c[nH]c5ncccc45)nn3)c2c1
InChIKey: LHTZITFSNCFCEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1cc(-c2c[nH]c3ncccc23)nn1)c1c[nH]c2ncccc12
InChIKey: DXYKCEZXJRYHBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3c[nH]c4ncccc34)nn2)c2cccnc21
InChIKey: LIBPWVWLVFQSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 455.5, ALogP 3.46, HBA 8, HBD 1, PSA 111.35, QED 0.43
Compound (SMILES): c1cnc2[nH]c(Cn3cc(-c4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: JVHCULKFMKKVRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 315.34, ALogP 2.75, HBA 5, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)n1c(-c2cn(CCc3c[nH]c4ncccc34)nn2)cc2cccnc21
InChIKey: WHJNGVXOXIXVAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 469.53, ALogP 3.65, HBA 8, HBD 1, PSA 111.35, QED 0.4
Compound (SMILES): c1cnc2[nH]c(-c3cn(CCc4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: JTKUHNAZLNVMAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1cc(-c2cc3cccnc3[nH]2)nn1)c1c[nH]c2ncccc12
InChIKey: FLPBDCQBEZGBFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)n1c(-c2cn(CCCc3c[nH]c4ncccc34)nn2)cc2cccnc21
InChIKey: YZULZZBARCLHJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 483.56, ALogP 4.04, HBA 8, HBD 1, PSA 111.35, QED 0.37
Compound (SMILES): c1cnc2[nH]c(-c3cn(CCCc4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: UVONKOCPIBQBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1cc(-c2cc3cccnc3[nH]2)nn1)c1c[nH]c2ncccc12
InChIKey: VLBPOGZUYDPDIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3cc4cccnc4[nH]3)nn2)c2cccnc21
InChIKey: NFVLYONPIXFBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.5, ALogP 3.46, HBA 8, HBD 1, PSA 111.35, QED 0.43
Compound (SMILES): c1cnc2[nH]c(Cn3cc(-c4cc5cccnc5[nH]4)nn3)cc2c1
InChIKey: AUIXWRGNKGACOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.34, ALogP 2.75, HBA 5, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): c1cnc2[nH]cc(CCn3nncc3-c3c[nH]c4ncccc34)c2c1
InChIKey: DFSMTQHGYHRWDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1nncc1-c1c[nH]c2ncccc12)c1c[nH]c2ncccc12
InChIKey: HWMJWLWDQRNHGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): c1cnc2[nH]cc(CCCn3nncc3-c3c[nH]c4ncccc34)c2c1
InChIKey: WBEVWUSUHHBDCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1nncc1-c1c[nH]c2ncccc12)c1c[nH]c2ncccc12
InChIKey: LAKFSEDRMBDVPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCc3c[nH]c4ncccc34)cc2c1
InChIKey: YBFYSUDUYIDEEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1nncc1-c1cc2cccnc2[nH]1)c1c[nH]c2ncccc12
InChIKey: MQCYBPXAXLKJLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49