lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: BYSASSLHMUBEAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 5.14, HBA 3, HBD 2, PSA 67.11, QED 0.49
Compound (SMILES): NC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIKey: UTOUZRCPKJQTHW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.28, ALogP 2.49, HBA 5, HBD 3, PSA 103.69, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]c(=O)[nH]c34)CC2)cc1
InChIKey: CENSOIHHGQYIKW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.5, ALogP 2.48, HBA 5, HBD 3, PSA 103.69, QED 0.65
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIKey: VOFMVALFVCCIBZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.86, ALogP 0.91, HBA 6, HBD 4, PSA 132.79, QED 0.51
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ncc23)CC1
InChIKey: ZFVMFXQNRBEZFM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ccnc4[nH]ncc34)CC2)cc1
InChIKey: ZSPYHLIIAPFXSZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: PGQNLABOVUNFPI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.6, ALogP 6.11, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: GADOLFXSPRLHPQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 485.56, ALogP 6.6, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4)cc3)sc2c1
InChIKey: FQBCDMZKEPXERC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 4.99, HBA 4, HBD 1, PSA 65.21, QED 0.55
Compound (SMILES): NCCNc1ccc(Oc2ccc(-c3nc4ccc(C5=NCCN5)cc4s3)cc2)cc1
InChIKey: RQDBGTJEKDXXGV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 429.55, ALogP 4.48, HBA 7, HBD 3, PSA 84.56, QED 0.4
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.89, ALogP 5.59, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
InChIKey: LZMQBRWLXTUHPE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 633.88, ALogP 5.5, HBA 6, HBD 7, PSA 152.5, QED 0.04
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD1 kinase domain
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(OC(C)C)cc1)nc(=O)n2C(C)C
InChIKey: YWBFSXVCNYSYAV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.43, ALogP 4.44, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(OC)cc23)cc1
InChIKey: IXKAKFWEQZXNCD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.39, ALogP 3.44, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)nc(=O)n2C(C)C
InChIKey: NAAWQOHVQWCIPP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.36, ALogP 3.35, HBA 5, HBD 1, PSA 81.42, QED 0.79
Compound (SMILES): CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1
InChIKey: OFKNILXLOVIKRS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: NRPKPAYBJWZZMX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.46, ALogP 5.17, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIKey: YZTUSPHKCBTOSQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: DLMXCAVYRXOLRT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(Cl)cc1
InChIKey: FADNAZBPTQVMPQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: DOTIWNYTQPDMBR-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: JRLYNJLTUMIKJZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: QNVKMRYWPVDPHU-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: UGOLTQIWMDMFNL-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: AUNJSZUSKBJRIJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1)CC(=O)O
InChIKey: QAVBBYAGLRFROJ-OICBGKIFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.64, ALogP 2.85, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(=O)O
InChIKey: AOPITLRPPVSGCD-SZJUTTIESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 548.64, ALogP 2.55, HBA 6, HBD 6, PSA 156.86, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1F)CC(=O)O
InChIKey: BKUADPGKPZDACY-SZJUTTIESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.63, ALogP 2.99, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIKey: MHOMPCLEQJHILA-PRULPYPASA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.34, ALogP 0.35, HBA 9, HBD 0, PSA 93.93, QED 0.72
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: ZSKICKWULFPVRO-QBPKDAKJSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.4, ALogP 1.75, HBA 8, HBD 0, PSA 76.86, QED 0.78
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(C3(O)CCCCC3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: KEDSMYNZCHZVNL-NMFUWQPSSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.42, ALogP 1.32, HBA 8, HBD 1, PSA 87.86, QED 0.87
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: AQOBTKMEQOANSS-FEZSWGLMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 524.75, ALogP 7.42, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YEUHJVFRRWHHMS-INKHBPHZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.76, ALogP 7.57, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1
InChIKey: STKWHFCTVARGLF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 503.64, ALogP 4.77, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(N2CCOCC2)cc1
InChIKey: SMQNEHDHBSQJON-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 592.7, ALogP 4.35, HBA 6, HBD 1, PSA 102.08, QED 0.31
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: KKQIWKODOXXCJI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 543.67, ALogP 4.65, HBA 5, HBD 1, PSA 98.84, QED 0.42
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3cccs3)C(=O)C(Cc3n[nH]c4ccccc34)(OC)C2=O)C(C)C)cc1
InChIKey: YINXUGPZVQSKQV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 587.7, ALogP 4.34, HBA 7, HBD 1, PSA 108.07, QED 0.28
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: AOCBNSDOVIQENU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 551.65, ALogP 4.51, HBA 5, HBD 1, PSA 98.84, QED 0.31
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: RKCGKGZDKXIAPI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 591.59, ALogP 5.41, HBA 5, HBD 1, PSA 98.84, QED 0.28
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)(OC)C2=O)C(C)C)cc1
InChIKey: LAGRAGJZLSWLKI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 567.65, ALogP 4.29, HBA 6, HBD 1, PSA 108.07, QED 0.3
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: UVSHWKRQDMGGAD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 620.6, ALogP 5.99, HBA 7, HBD 1, PSA 121.9, QED 0.14
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3nn(C)c4ccccc34)C2=O)C(C)C)cc1
InChIKey: YXQLOHYTKQLTJV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 551.65, ALogP 4.53, HBA 6, HBD 0, PSA 87.98, QED 0.3
Compound (SMILES): CCn1nc(CC2(OC)C(=O)N(CC(=O)N(c3ccc(OC)cc3)C(C)C)C=CN(c3ccccc3)C2=O)c2ccccc21
InChIKey: FFWIQHGRRNUGOH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 595.7, ALogP 4.78, HBA 7, HBD 0, PSA 97.21, QED 0.24
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(O)Oc1ccccc1
InChIKey: DXZTZNNCHFMHHH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 544.5, ALogP 3.9, HBA 6, HBD 2, PSA 132.9, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(F)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: AYYTYTSEOGHOJH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CNRIQWRNOWTUBN-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat CD39 expressed in CHO cells using ATP as substrate incubated for 10 mins by UV absorbance method
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc(C(=O)O)ccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FYFRVQPLZUYTGQ-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 488.48, ALogP 3.89, HBA 7, HBD 4, PSA 163.86, QED 0.22
Compound (SMILES): O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)c2[nH]1
InChIKey: JZFWIQBFJMBMKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.41, ALogP 4.35, HBA 5, HBD 3, PSA 113.28, QED 0.39
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccccc4)c3)c2[nH]1
InChIKey: NMEXSFUPMAPOEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 381.41, ALogP 3.45, HBA 4, HBD 3, PSA 104.05, QED 0.49
Compound (SMILES): O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2[nH]1
InChIKey: RIDPFECWCBUCLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.41, ALogP 3.45, HBA 4, HBD 3, PSA 104.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ORZMVLZHBVHGDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.8, ALogP 5.57, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): Cc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1NC(=O)c1cccc(OC(F)(F)F)c1
InChIKey: NHRBNQIZLLAJSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: PBJLOIPTAUEAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cccc(OC(F)(F)F)c2)cccc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: OKLYULRKCDNCCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)ccc1Cl)c1cccc(OC(F)(F)F)c1
InChIKey: UWERFBMELUFIDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): CN(C)C1=NN(c2ccccc2)CN(c2ccccc2Cl)C1=O
InChIKey: ZOKILOMEEBRGQB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to HSA after 30 mins assessed as quenching of intrinsic HSA fluorescence emission by spectrofluorimetric assay
Measurement: Kd = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.8, ALogP 3.03, HBA 4, HBD 0, PSA 39.15, QED 0.85
Compound (SMILES): CN(C)C1=NN(c2ccc(Cl)cc2)CN(c2ccccc2Cl)C1=O
InChIKey: WZEXHQSBEZNUMN-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to HSA after 30 mins assessed as quenching of intrinsic HSA fluorescence emission by spectrofluorimetric assay
Measurement: Kd = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 363.25, ALogP 3.68, HBA 4, HBD 0, PSA 39.15, QED 0.82
Compound (SMILES): O=C1C(N2CCCC2)=NN(c2ccccc2)CN1c1ccccc1Cl
InChIKey: HBCPUSFRVYENPS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to HSA after 30 mins assessed as quenching of intrinsic HSA fluorescence emission by spectrofluorimetric assay
Measurement: Kd = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 354.84, ALogP 3.56, HBA 4, HBD 0, PSA 39.15, QED 0.83
Compound (SMILES): O=C1C(N2CCCC2)=NN(c2ccc(Cl)cc2)CN1c1ccccc1Cl
InChIKey: IKVKEBMXTYFNJL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to HSA after 30 mins assessed as quenching of intrinsic HSA fluorescence emission by spectrofluorimetric assay
Measurement: Kd = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.29, ALogP 4.21, HBA 4, HBD 0, PSA 39.15, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.05, ALogP 6.76, HBA 5, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3OC)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: ZTFDLSMPEOAERU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 501.56, ALogP 6.22, HBA 6, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3cccc(OC)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: GIRZHGMPJCCFHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 501.56, ALogP 6.22, HBA 6, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(OC)cc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: RKLNQHWYOSBKDH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.56, ALogP 6.22, HBA 6, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
InChIKey: CYCGGKILBWERDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.64, ALogP 5.63, HBA 6, HBD 3, PSA 87.38, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: XJVMUDHCGJXMHI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.49, ALogP 5.56, HBA 4, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: GSYNLOXVHRSZGO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.49, ALogP 5.56, HBA 4, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): CCCCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: HYRFQIMRRACMCU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.52, ALogP 5.95, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): C=CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: HIPBWCDJXUTHQU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.47, ALogP 5.33, HBA 4, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): C=CCCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: WYDMHZLLXAXGLZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.5, ALogP 5.72, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: FFFKIGGQAODEPS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: QJZQFVRFJCGDKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: FMLJGBDOSCBJBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-LLVKDONJSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)n1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: ZJUNSPZQENPTOE-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: GNHBLPQCXVRFDT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): COc1ccccc1CNC[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C
InChIKey: CJTOCGFALOWPMY-ATZAZFCXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.67, ALogP 2.86, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc(O)cc1)CC(=O)O
InChIKey: NWIWQPJELYDZQJ-SZJUTTIESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 548.64, ALogP 2.55, HBA 6, HBD 6, PSA 156.86, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc(C(N)=O)cc1)CC(=O)O
InChIKey: HTAIJZRUOVQXCI-BYGVMDBSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 575.67, ALogP 1.95, HBA 6, HBD 6, PSA 179.72, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2c(c1)OCO2)CC(=O)O
InChIKey: IWFCJEWGFKFPGV-LLIYUYTPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.65, ALogP 2.58, HBA 7, HBD 5, PSA 155.09, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNC1CCCCC1)CC(=O)O
InChIKey: FQZLVFLHUHELAJ-YLORPAJWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 524.66, ALogP 2.98, HBA 5, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(COC3CCCCO3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: KBTPWTVSTNXJID-SLWHIKPQSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 369.42, ALogP 1.21, HBA 9, HBD 0, PSA 86.09, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccccc1
InChIKey: LEDNYRRCZWUKLX-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.48, ALogP 2.87, HBA 6, HBD 3, PSA 117.2, QED 0.49
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccccc1)C2)NO
InChIKey: NAHJRXITPYWVQI-NTISSMGPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.37, ALogP 1.22, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)NCc1ccccc1
InChIKey: DBTBGJYMRFOLNN-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.51, ALogP 2.55, HBA 6, HBD 3, PSA 117.2, QED 0.46
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)NCc1ccccc1)C2)NO
InChIKey: YBEMFJVZQSJWGC-LMOVPXPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.39, ALogP 0.9, HBA 5, HBD 4, PSA 99.69, QED 0.46
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(C)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1
InChIKey: OGIZWUHTFWKBOP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.5, ALogP 3.21, HBA 4, HBD 1, PSA 89.61, QED 0.55
Compound (SMILES): [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WBNGHUVHRVWRPJ-AGVJRWMFSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 549.1
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: MHVKIRZYGQHIKG-QBVJLQLXSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 926.61, ALogP -0.89, HBA 26, HBD 10, PSA 424.74, QED 0.04
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZCTGJDSLYNLUNE-QBVJLQLXSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 926.61, ALogP -0.89, HBA 26, HBD 10, PSA 424.74, QED 0.04
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DSYSALVZZZNDFY-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by dual-excitation spectrofluorimetric analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.3, ALogP -0.8, HBA 14, HBD 7, PSA 269.9, QED 0.11
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YFKPIPRCPCDQAK-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3c(S(=O)(=O)[O-])cccc23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: WEJLGSMOQYVLBS-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 524.53, ALogP 3.43, HBA 8, HBD 4, PSA 180.93, QED 0.2
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cc(S(=O)(=O)[O-])ccc23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: ZAFWDMAFMHFRBH-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 524.53, ALogP 3.43, HBA 8, HBD 4, PSA 180.93, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CXYOIGZTRITQQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.8, ALogP 5.57, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(Br)c1
InChIKey: OBXNSUXPNPNSNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 424.25, ALogP 4.66, HBA 3, HBD 3, PSA 86.98, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)c1ccc(Br)cc1
InChIKey: RMNPUMHZRWQEPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.25, ALogP 4.66, HBA 3, HBD 3, PSA 86.98, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccccc1
InChIKey: HWHMWMCLCOSYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 3.9, HBA 3, HBD 3, PSA 86.98, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)c1ccccc1
InChIKey: VWKVGJQAFYMILK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 3.9, HBA 3, HBD 3, PSA 86.98, QED 0.52
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(Cl)cc1Cl)c1cccc(OC(F)(F)F)c1
InChIKey: NZCBMTZWCOBWME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.24, ALogP 6.11, HBA 4, HBD 3, PSA 96.21, QED 0.31
Compound (SMILES): O=C(Nc1cc(Cl)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: TUILKRHZBUDDMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: MXKWLXQIJWVMIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.38, ALogP 4.81, HBA 5, HBD 3, PSA 105.44, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2cccc(OC(F)(F)F)c2)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: ASLZGBXBAIETNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 459.38, ALogP 4.81, HBA 5, HBD 3, PSA 105.44, QED 0.38
Compound (SMILES): Cc1cccc(NC(=S)N2N=C(c3ccc(O)cc3)CC2c2cccs2)c1
InChIKey: PBZSTDUOROGWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.54, ALogP 5.31, HBA 4, HBD 2, PSA 47.86, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)cc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: IKWFRDNKEPFJSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.52, ALogP 6.35, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.97, ALogP 7, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): CC(C)OC(=O)c1c(-c2cccc(-c3ccccc3)c2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CNBXQHBCTHXZJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 485.56, ALogP 6.6, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)Cn2c(NCCCO)nc3cc(C)c(C)cc32)cc1C(C)(C)C
InChIKey: BXRPBINJKFNMDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated hydroxylation of testosterone in human liver microsomes in NADPH co-factor system by RP-HPLC
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 479.67, ALogP 5.93, HBA 6, HBD 2, PSA 76.38, QED 0.31
Compound (SMILES): COCCCNc1nc2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: OCJFISAERVJZBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated hydroxylation of testosterone in human liver microsomes in NADPH co-factor system by RP-HPLC
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 479.67, ALogP 6.29, HBA 6, HBD 2, PSA 76.38, QED 0.29
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: RXVZJHDMMKTKDR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.46, ALogP 4.78, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: QJLNDOGFEHMGMZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.48, ALogP 5.17, HBA 4, HBD 0, PSA 44.12, QED 0.58