lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1
InChIKey: YVHUVIOZANOSIW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.54, ALogP 3.17, HBA 6, HBD 0, PSA 65.8, QED 0.6
Compound (SMILES): CSc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: HXVNLBDKDPCJNH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.57, ALogP 3.35, HBA 6, HBD 0, PSA 56.57, QED 0.5
Compound (SMILES): CNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: AMKWVRGTVQDBBV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.51, ALogP 2.67, HBA 6, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: BMJBXQDRLLTLTR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.56, ALogP 2.03, HBA 7, HBD 0, PSA 90.71, QED 0.59
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(NCCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: NFKACFNEFTYTHG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.22, ALogP 2.93, HBA 4, HBD 4, PSA 81.59, QED 0.46
Compound (SMILES): O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: REMYZOSCCVDLDL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 393.1, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCC1
InChIKey: YVSXASJEPXDDQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.18, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)C1
InChIKey: COACPTNNJAFVAN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.18, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: GLTAPZSWBNABCW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 477.22, ALogP 2.6, HBA 4, HBD 3, PSA 78.59, QED 0.59
Compound (SMILES): CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: KDQMGKLTDPLARQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.21, ALogP 3.66, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CO)C1
InChIKey: OQQZKLZIDXLDLJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.21, ALogP 2.63, HBA 4, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): NC(=O)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: GFXDMBPHZFCKLA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.21, ALogP 2.12, HBA 4, HBD 3, PSA 95.66, QED 0.57
Compound (SMILES): CCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: CJUVOUSLWUAKSP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 505.28, ALogP 3.25, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): CC(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: PIZSULWGRRPCLE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.31, ALogP 3.64, HBA 4, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): CC(C)(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: VNNQIPQHGQKABG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 533.33, ALogP 4.03, HBA 4, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): CN(C)CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: HUUPFBKNECWODN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 505.28, ALogP 3.2, HBA 4, HBD 2, PSA 55.81, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CN2CCCC2)C1
InChIKey: RSECRMOYVYYDGW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 531.32, ALogP 3.73, HBA 4, HBD 2, PSA 55.81, QED 0.58
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CN2CCOCC2)C1
InChIKey: RWVYUXIOUYZPHM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.32, ALogP 2.97, HBA 5, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): C[C@H](N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: ROZUZKLWYFJFQI-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.25, ALogP 2.99, HBA 4, HBD 3, PSA 78.59, QED 0.58
Compound (SMILES): C[C@@H](N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: ROZUZKLWYFJFQI-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.25, ALogP 2.99, HBA 4, HBD 3, PSA 78.59, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-n1c(C)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: MTVGGNSDBDOGRH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.5, ALogP 5.69, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha expressed in human Cos1 cells after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C(=O)O)c1
InChIKey: CFXOUQXGRQXUSE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human recombinant GPR81 transfected in african green monkey COS-7 cells after 20 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human recombinant GPR81 transfected in african green monkey COS-7 cells after 20 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1
InChIKey: KQJKZLUDTONJRT-UHFFFAOYSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.36, ALogP 2.86, HBA 8, HBD 0, PSA 81.75, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1
InChIKey: XISNPTZRKCCEDL-UCQKPKSFSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.04, ALogP 6.26, HBA 6, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]
InChIKey: ICGNRFIGLNACTQ-UHFFFAOYSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.41, ALogP 4.03, HBA 9, HBD 1, PSA 137.19, QED 0.27
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1
InChIKey: WFJFMBKYNHGIHZ-ZSRFADKLSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.26, ALogP 1.55, HBA 5, HBD 3, PSA 106.21, QED 0.54
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(F)cc2)cc1)n1ccnc1
InChIKey: JCSZGGFDFBJQKT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.42, ALogP 4.55, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1
InChIKey: JGIMFOWISCTLTQ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.88, ALogP 5.07, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C)cc2)cc1)n1ccnc1
InChIKey: DZTMMWMGGGEBAA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.46, ALogP 4.72, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)n1ccnc1
InChIKey: OHMKSXJKGQBWMU-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.43, ALogP 5.43, HBA 5, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
InChIKey: GJBWPNJVLXAJOM-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.46, ALogP 4.42, HBA 6, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C#N)cc2)cc1)n1ccnc1
InChIKey: FWYKDSDFSZVULP-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.44, ALogP 4.29, HBA 6, HBD 1, PSA 79.94, QED 0.65
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1)n1ccnc1
InChIKey: YRVOVVWXWHDPBJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 4.32, HBA 7, HBD 1, PSA 99.29, QED 0.36
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1ccnc1
InChIKey: SFBZZBVJJZCPGW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.51, ALogP 4.44, HBA 8, HBD 1, PSA 83.84, QED 0.49
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2cc(C)c(OC)c(C)c2)cc1)n1ccnc1
InChIKey: YIOUDVTUQSYHDS-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.51, ALogP 5.04, HBA 6, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Br)nc2)cc1)n1ccnc1
InChIKey: JQSWLMPVRLFMRL-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.32, ALogP 4.57, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): O=C(O)c1cc(O)cc(F)c1
InChIKey: PYZWGHVZOQTMCW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human recombinant GPR81 transfected in african green monkey COS-7 cells after 20 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 156.11, ALogP 1.23, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): OB(O)c1cccc(O)c1
InChIKey: WFWQWTPAPNEOFE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 137.93
Compound (SMILES): O=C(Cc1cccc(F)c1)NO
InChIKey: VFSOLOWNRZXMRH-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 169.15, ALogP 0.87, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccc(F)c(F)c2)cc1
InChIKey: FWABFNOPMJQOMS-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.4, ALogP 5.23, HBA 3, HBD 1, PSA 25.16, QED 0.66
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: ADMYHGDTTYDOIN-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 1, PSA 43.62, QED 0.7
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: QTZMEXZPYFUXGG-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.41, ALogP 5.09, HBA 3, HBD 1, PSA 25.16, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(Cn3ccc(=S)c(O)c3C)cc2)cc1
InChIKey: SDUXGJIFGACPBA-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.45, ALogP 5.26, HBA 3, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccc(=S)c(O)c3C)cc2)cc1
InChIKey: UCDNZIDTIQVGNQ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.44, ALogP 4.96, HBA 4, HBD 1, PSA 34.39, QED 0.68
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PRDFWGWFGFRZIH-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 341.86, ALogP 5.6, HBA 3, HBD 1, PSA 25.16, QED 0.63
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3ncccc23)c1
InChIKey: CRMHIMZHDACTSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 340.39, ALogP 3.81, HBA 5, HBD 2, PSA 90.28, QED 0.59
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(F)ccc23)c1
InChIKey: ZBSBZEVAXLBBKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.38, ALogP 3.95, HBA 5, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1
InChIKey: BDFDDNBUMMBWBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 355.41, ALogP 3.39, HBA 6, HBD 3, PSA 116.3, QED 0.52
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
InChIKey: JWUZWZAUNFHKOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 399.89, ALogP 5.58, HBA 4, HBD 2, PSA 77.39, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)[nH]n2)c1
InChIKey: OLMXTAAQPGWESS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.43, ALogP 4.33, HBA 5, HBD 2, PSA 90.28, QED 0.55
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccn3)c2Cl)c1
InChIKey: ZATRYYVNXSDBII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.87, ALogP 4.98, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(OC(F)(F)F)cc1
InChIKey: ZPWMAOSJDRLCFE-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.38, ALogP 4.67, HBA 5, HBD 1, PSA 68.52, QED 0.7
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(F)cc1
InChIKey: PPOGGVLGMKLLBA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.38, ALogP 3.91, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O
InChIKey: RZLUSKXGVPPJDQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.55, ALogP 3.5, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1
InChIKey: OGGOWHOQMIINAZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.45, HBA 5, HBD 0, PSA 79.81, QED 0.58
Compound (SMILES): O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cnccc5c4)cc3)CC2)CN1C1CC1
InChIKey: VHEFCIONPXNYGE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.59, ALogP 3.45, HBA 5, HBD 0, PSA 79.81, QED 0.58
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1ccccn1
InChIKey: WDKLQTCTEXQEBO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cnccn1
InChIKey: PWNBMSMZAGANKS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cccc(C(F)(F)F)n1
InChIKey: HHNYTYCFMNXBSW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.34, ALogP 4.81, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cccc(F)n1
InChIKey: PAFBEEOMXLKLKS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.33, ALogP 3.93, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1ncc(F)cc1F
InChIKey: KBRJKZIKCCIAFN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.32, ALogP 4.07, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1ccncn1
InChIKey: QTMZENQIGWHGFS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1ccncc1
InChIKey: PLGGFCHPEADAOI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC#N
InChIKey: LGIFLSIUYAIIAH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 248.29, ALogP 2.93, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2C1CC1
InChIKey: NTAYCISWXHBATA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 249.32, ALogP 3.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): FC(F)(F)Cn1cnc2c(-c3cnccc3Cl)cccc21
InChIKey: KKTWOTWJWKXLRY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.69, ALogP 4.31, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Nc1ncncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: CQUNHUMZSYHQDE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.25, ALogP 2.64, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CCOc1ncncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: MYGRSEGEONREBO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 322.29, ALogP 3.45, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): Nc1ncncc1-c1cccc2c1ncn2-c1ccc(F)cc1F
InChIKey: UAWBRNLGWHLMBA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.31, ALogP 3.34, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cccc(Cl)c2)c2cc(C(=O)O)ccc21
InChIKey: LERYPPXCOKZJPC-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c3ccc(C(=O)O)cc3n(C)c(=O)c21.Cl
InChIKey: KGDAXUDPYVIRNM-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 463.51, ALogP 3.01, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cl.N[C@@H]1CCCN(c2nc3c4ccccc4[nH]c(=O)c3n2Cc2ccccc2Cl)C1
InChIKey: SNVONXJNGUSJSV-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Bos taurus
UniProt: P81425
Assay: Inhibition of bovine DPP4 by HTS assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 407.91, ALogP 3.51, HBA 5, HBD 2, PSA 79.94, QED 0.54
Compound (SMILES): Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIKey: YLPWEWRLERYKEK-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 2.87, HBA 7, HBD 2, PSA 106.38, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIKey: IJGKOMGXIMRKJP-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.52, ALogP 2.57, HBA 8, HBD 2, PSA 115.61, QED 0.47
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2F)c2cc(C(=O)O)ccc21
InChIKey: YDGNMEDHICRQEJ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.49, ALogP 2.7, HBA 7, HBD 2, PSA 106.38, QED 0.5
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccc(Cl)cc2)c2cc(C(=O)O)ccc21
InChIKey: ANVDOPZATVELOT-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(N3CCC[C@@H](N)C3)nc3c4cc(C(=O)O)ccc4n(C)c(=O)c32)c1.Cl
InChIKey: QHKVSTPZWUHXPA-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.52, ALogP 2.57, HBA 8, HBD 2, PSA 115.61, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(N3CCC[C@@H](N)C3)nc3c4cc(C(=O)O)ccc4n(C)c(=O)c32)cc1.Cl
InChIKey: MFZQPMPGNKSJAR-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.52, ALogP 2.57, HBA 8, HBD 2, PSA 115.61, QED 0.47
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CCc2ccccc2Cl)c2cc(C(=O)O)ccc21
InChIKey: KQNLIQRQAYNZAT-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.97, ALogP 3.41, HBA 7, HBD 2, PSA 106.38, QED 0.45
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CC2CCCCC2)c2cc(C(=O)O)ccc21
InChIKey: CYXNOOPPRLEZIE-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.54, ALogP 3.09, HBA 7, HBD 2, PSA 106.38, QED 0.65
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: GDBZFBSFHRVCHG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C[C@H](Nc1nc(-c2ccccn2)nnc1-c1ccccc1)C1CCCCC1
InChIKey: SWSOEWNFYYVHKJ-INIZCTEOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 63.59, QED 0.7
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: YEVHELZKHHPYFG-SQHAQQRYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4304 nM (pChEMBL 5.366000175476074)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: DHFYOKSFSFVCLE-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  5432 nM (pChEMBL 5.264999866485596)
Descriptors: MW 509.52, ALogP 4.66, HBA 8, HBD 1, PSA 104.82, QED 0.35
Compound (SMILES): Nc1cc(N)cc(C(=O)c2ccccc2)c1
InChIKey: HUCYRCXEUARBKY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 212.25, ALogP 2.08, HBA 3, HBD 2, PSA 69.11, QED 0.59
Compound (SMILES): c1ccc2c(-c3ccc4nncn4c3)cncc2c1
InChIKey: BMZZFOUWJMGDQC-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CCc1nc2c(OCc3ccc(Cl)cc3)cccn2c1N(C=O)Cc1ccc(OC)cc1
InChIKey: MPGRSWVCKCECHY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9840 nM (pChEMBL 5.006999969482422)
Descriptors: MW 449.94, ALogP 5.3, HBA 5, HBD 0, PSA 56.07, QED 0.33
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CSc1ccc(CN2C(=O)C(F)(F)Oc3c(C(C)=O)cccc32)cc1
InChIKey: NKVWQGIWGCXDNK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.39, ALogP 4.13, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(NCCCN(C)C)n(C)c(=O)c3s2)cc1OC
InChIKey: KPBUEYYXPMFKKK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.52, ALogP 3.04, HBA 8, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: SRFVVMRHYFJDPF-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8860 nM (pChEMBL 5.052999973297119)
Descriptors: MW 419.52, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: HBYYHTMFRLFKDG-RDGATRHJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 423.94, ALogP 5.23, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)nc1O
InChIKey: DLGLIIKOLUNDGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 316.38, ALogP 2.52, HBA 5, HBD 1, PSA 52.49, QED 0.94
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: GSQXGAXXHHRXFW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2350 nM (pChEMBL 5.629000186920166)
Descriptors: MW 477.54, ALogP 5.16, HBA 5, HBD 0, PSA 53.74, QED 0.36
Compound (SMILES): CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIKey: ZTZQJSHNMZMNTG-QFBILLFUSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3487 nM (pChEMBL 5.458000183105469)
Descriptors: MW 430.35, ALogP 4.25, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Cc1cc(N2CCN(C(C(=O)NC3CCCC3)c3ccc(-c4ccccc4)cc3)CC2)c2ccccc2n1
InChIKey: NQPUPOVUVGQHQG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 504.68, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.34