lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(S(C)(=O)=O)CC1
InChIKey: YGCLZBSXHNGAIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.55, ALogP 2.94, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: BKDNDBILDOURLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 376.46, ALogP 3.55, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: WSOGWKHXEPNCKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 403.44, ALogP 3.9, HBA 5, HBD 2, PSA 93.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCSCC1
InChIKey: YAGLTDOTGUWDOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 392.52, ALogP 4.27, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCS(=O)(=O)CC1
InChIKey: CAFLYADBHMSVLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 424.52, ALogP 2.95, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)[C@]21CC[C@@H](O)CC1
InChIKey: LZMWFPIUZDOPGD-OWWJJEGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)[C@]21CC[C@H](O)CC1
InChIKey: LZMWFPIUZDOPGD-XZMJRDFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: AFIBQAJPKHFDSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.46, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: IRPKJXGDXVWWFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 437.45, ALogP 5.3, HBA 4, HBD 2, PSA 84.23, QED 0.58
Compound (SMILES): Cc1ncc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: GQCZMPRUQSHVSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(n1)NC(=O)C21CCCC1
InChIKey: QQOGVBYJBNUFEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2c(cn1)C1(CCCC1)C(=O)N2
InChIKey: GQMZOGFWLDFTKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCCC1
InChIKey: PXHGZEDOCKTIJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCOCC1
InChIKey: PMWBLCWHEYJAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.44, ALogP 2.95, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: RXPMNVHJGHHMJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 411.45, ALogP 4.35, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C2(C)C
InChIKey: JSZCUWBTIHIMPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.41, ALogP 3.18, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ncc2c(n1)NC(=O)C21CCCC1
InChIKey: YNPIYVILSOBZHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.43, ALogP 3.11, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCN1CCCC1CNCCCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl
InChIKey: SSKWJFYCGDGNIT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.6, ALogP 4.6, HBA 5, HBD 3, PSA 56.08, QED 0.27
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2nc(O)ccc2n1-c1ccccc1
InChIKey: WJJKEGAJQNHCKY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: UZSXKOWARFWPQC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: UBQLPSKXNJWLLR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: NQBASSXPLSDNHE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 426.52, ALogP 4.48, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: HIIDOAANXPFOOE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.51, ALogP 4.62, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2cnccc12)N1CCNCC1
InChIKey: PJTHHBAJMUYYSM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: SBBODXSOBKNATM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): COc1cc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2cn1
InChIKey: CFRKCYMVFQIVSH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIKey: UJEJPGBJIHYJAE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.93, ALogP 4.96, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CCc1nccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c12
InChIKey: QNQPVTCRZJQXTB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.54, ALogP 4.87, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
InChIKey: UIBPLELQTBSRIZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.61, ALogP 5.9, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIKey: SMTNTLWNYFUJFU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.97, ALogP 5.13, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): Cc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12
InChIKey: HRNAWJYGEYBSRZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.65, ALogP 6.15, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): N#Cc1cnoc1-c1cccc(F)c1F
InChIKey: MMVDATSNUGTRTI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.15, ALogP 2.49, HBA 3, HBD 0, PSA 49.82, QED 0.72
Compound (SMILES): CC(=O)NNS(=O)(=O)c1ccccc1
InChIKey: VQDMTENBULPUOR-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 214.25, ALogP 0.02, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): C#CCSc1nnc(-c2cccs2)o1
InChIKey: FFDHBSUQDMPZIP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 105000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 222.29, ALogP 2.52, HBA 5, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): CN(C)/C=N/NS(=O)(=O)c1ccccc1
InChIKey: XGXZGTOFLKZQHB-CSKARUKUSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 227.29, ALogP 0.47, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): N#Cc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: XIEMAVCUQMWZPA-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 360000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 247.26, ALogP 2.26, HBA 4, HBD 0, PSA 58.68, QED 0.66
Compound (SMILES): N#Cc1nn(-c2ccccc2)c(=O)cc1Cl
InChIKey: PUGMNRLWSAYJMI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 650000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 231.64, ALogP 1.76, HBA 4, HBD 0, PSA 58.68, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccccc1)C(=O)NO
InChIKey: VOODIHXYCJVUOE-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA substrate incubated for 10 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 342.35, ALogP 1.34, HBA 5, HBD 5, PSA 118.89, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: XJFXPWICKZLUQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc(-c3ccccc3)c2)c2ccccc21
InChIKey: NDZOLXJQXWOFRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21
InChIKey: MQCJOLBKKYPKTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): COCCn1cc(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CNLLGAKPEJMWKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)c2cccc(-c3ccccc3)c2)c2ccccc21
InChIKey: XCUFQBJXWVZXBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21
InChIKey: SMKPOZPKVRWRFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: GWCQNKRMTGVYIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
InChIKey: LKGPFICOQRIBQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: UXUZJUVHUCEQEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): COCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
InChIKey: IGSRZAQANYOPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: IMGJLJWXTHYHIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: DXGSMGNKLUGXSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: POTYSOHJWQONMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: UPQGJGUWDNSFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cnccc21
InChIKey: FAZGGKLCXUKDNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): C=CCc1ccc(OCCCCC(=O)O)c(OC)c1
InChIKey: XMNHSOLMSYKKEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.32, ALogP 3.06, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): C=CCc1ccc(OCCCC(C)(C)C(=O)O)c(OC)c1
InChIKey: NDTUOCYUAMWQHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 292.38, ALogP 3.69, HBA 3, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): O=C(O)CCCCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: RDDWSPQQHUIGAG-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.37, ALogP 4.49, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CC(C)(CCCOc1ccc(/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: VGNDLTSULCNHGL-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 5.13, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CC(C)(CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: VRODXMLUAWDDNZ-NTEUORMPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.43, ALogP 4.85, HBA 3, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): O=C(O)CCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: VUJRVDDYNPBLRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.34, ALogP 3.55, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): CC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: WKDYWFYYJXEQNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 314.38, ALogP 4.75, HBA 3, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): O=C(O)CCCCOc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: ZQCXLKSWQURCHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.37, ALogP 3.96, HBA 3, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CC(C)(CCCOc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIKey: OPDJXWIVOBMQMQ-QZQOTICOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.4, ALogP 5.37, HBA 4, HBD 1, PSA 71.25, QED 0.52
Compound (SMILES): CC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1
InChIKey: POOCWJBLXSCRRR-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.49, ALogP 6.38, HBA 3, HBD 2, PSA 24.06, QED 0.56
Compound (SMILES): O=C1COc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIKey: HFGGSMNALYNWRU-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.44, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CSc1[nH]c2ccccc2c1CN1CCCCC1
InChIKey: RLUSXHNRANXXDK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.41, ALogP 3.88, HBA 2, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1CC2(CCCCC2)NCc2ccccc21
InChIKey: LRJMQASJCMVYKC-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 229.37, ALogP 3.99, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCN(CC)Cc1csc2ccc(Cl)cc12
InChIKey: MLYNHINPZHOPFX-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.8, ALogP 4.4, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CCC(c2noc3ccccc23)CC1
InChIKey: OVRZIEZGJIVDFK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.28, ALogP 2.64, HBA 3, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): CC(Cc1ccccc1)NC1CN2CCC1CC2
InChIKey: SDICWGCMDSZILV-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 244.38, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): COCCN(c1ccc(/C=C2\S/C(=N\c3ccccc3)N(C(C)C(=O)O)C2=O)cc1)c1ccccc1OC
InChIKey: ONJWOPOIHSHOAZ-NPLUKTODSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant microsomal PGES-1 expressed in freestyle 293-f cells assessed as conversion of PGH2 to PGE2 after 15 mins by enzyme immunoassay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.63, ALogP 5.56, HBA 7, HBD 1, PSA 91.67, QED 0.34
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C/C(=O)O)cc1
InChIKey: FUZVBDMKIZZNFS-RUDMXATFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant microsomal PGES-1 expressed in freestyle 293-f cells assessed as conversion of PGH2 to PGE2 after 15 mins by enzyme immunoassay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.35, ALogP 4.15, HBA 4, HBD 1, PSA 80.44, QED 0.51
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1
InChIKey: WGUUIXDGODOOAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.32, ALogP 0.6, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: XYXQCXCTBGBGLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.35, ALogP 0.91, HBA 7, HBD 1, PSA 124.2, QED 0.64
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: AWTAJVRCTGKUAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.31, ALogP 0.74, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKEVYIWMMZTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.76, ALogP 1.26, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: AFIJGEFBZOCXKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.21, ALogP 1.37, HBA 7, HBD 1, PSA 124.2, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIKey: DELBGJJGZCXRER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 293.32, ALogP 1.87, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: WJWDSZSWGLMXLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.35, ALogP 2.18, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: AVZLAUUPFXMAEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.31, ALogP 2.01, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BAGAPPYMHWWPRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.76, ALogP 2.53, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UPTLDQNYFPKNGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
InChIKey: NLUWZXLRLCWBRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.77, ALogP 2.39, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: KARUNYWUPUPXDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 323.8, ALogP 2.7, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: BIOWMBMJKQEQBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.76, ALogP 2.53, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: OSILTYUNNGSKAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 344.22, ALogP 3.04, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: VAJPYTMPGMTMKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
InChIKey: IVYRMPKFFMKMCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 354.23, ALogP 2.5, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: ZFSARQGLTKFTDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 368.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: ONQVMCPUHNXZRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 14530 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BYFAOQDSQYRKMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: XPIMFGVJMFQULC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 433.12, ALogP 3.26, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: PQQWXVQKTIBKQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 305.36, ALogP 1.74, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SAGXYHNKKZAQHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 38520 nM (pChEMBL 4.409999847412109)
Descriptors: MW 319.38, ALogP 2.05, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PBQPETHNIUHIBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 21840 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.35, ALogP 1.88, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DQZBJDMUMWNFRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.8, ALogP 2.4, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: LOLCZXRSTYWMQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 24150 nM (pChEMBL 4.619999885559082)
Descriptors: MW 384.25, ALogP 2.51, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIKey: OAOGBJWKVMFJCR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.39, ALogP 5.76, HBA 6, HBD 0, PSA 49.17, QED 0.34
Compound (SMILES): CCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: LHRKSJNQWAPZEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.86, ALogP 4.74, HBA 6, HBD 2, PSA 63.48, QED 0.64
Compound (SMILES): CCC(CC)Nc1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: CMCQLMAKXNFWSL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.89, ALogP 5.04, HBA 6, HBD 2, PSA 63.48, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: STEOLTYMZVBFJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.89, ALogP 4.76, HBA 6, HBD 1, PSA 54.69, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: BITPGBVYMGUDFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.92, ALogP 5.07, HBA 6, HBD 1, PSA 54.69, QED 0.58
Compound (SMILES): CCCN(CCC)c1c(CC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: SPPKGJMZQQTJDS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 401.94, ALogP 5.32, HBA 6, HBD 1, PSA 54.69, QED 0.53
Compound (SMILES): CCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC
InChIKey: QAVGICKBKCGFIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.97, ALogP 5.71, HBA 6, HBD 1, PSA 54.69, QED 0.46
Compound (SMILES): CCCN(CCC)c1c(C(C)C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: QTXKJGGSBVGJTE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.97, ALogP 5.88, HBA 6, HBD 1, PSA 54.69, QED 0.47
Compound (SMILES): CCCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC
InChIKey: KHVAQLWJZHQVAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430, ALogP 6.1, HBA 6, HBD 1, PSA 54.69, QED 0.4
Compound (SMILES): CCCN(CCC)c1c(C2CCCC2)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: JBEUTXLYRIKNHE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.01, ALogP 6.42, HBA 6, HBD 1, PSA 54.69, QED 0.41
Compound (SMILES): CCCN(CCC)c1c(OC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: SRVOXYMGPZGQQZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.91, ALogP 4.77, HBA 7, HBD 1, PSA 63.92, QED 0.55
Compound (SMILES): CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: AIKJHLATPFIHMV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.92, ALogP 4.79, HBA 6, HBD 0, PSA 45.9, QED 0.56
Compound (SMILES): CCCN(CCC)c1cc(N(CC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: MLIOXGQBPYIGQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 401.94, ALogP 5.18, HBA 6, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): CCCN(CCC)c1cc(N(CCC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: TYRNCUHSSUEMJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.97, ALogP 5.57, HBA 6, HBD 0, PSA 45.9, QED 0.43