lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged CDK3/full-length human N-terminal GST-tagged Cyclin E expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human C-terminal His6-tagged full length CDK7/untagged recombinant full length human Cyclin H/N-terminal GST-tagged recombinant full length human MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 peptide as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) assessed as inhibition constant
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human C-terminal His6-tagged full length CDK7/untagged recombinant full length human Cyclin H/N-terminal GST-tagged recombinant full length human MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 peptide as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) assessed as inhibition constant
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QBIRJKIKHWVOEU-KTKRTIGZSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 582.66, ALogP 10.61, HBA 3, HBD 1, PSA 46.92, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: PJTGDFJEROSRTK-UHFFFAOYSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.18, ALogP 9.4, HBA 3, HBD 1, PSA 46.92, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: MQDLWAZVZNQKMP-UHFFFAOYSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.62, ALogP 10.06, HBA 3, HBD 1, PSA 46.92, QED 0.16
Compound (SMILES): O=C(O)CNC(=O)c1ccc(O)cc1
InChIKey: ZMHLUFWWWPBTIU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing OK cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN1C(=O)CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: OMJFFUVBASUCJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 288.35, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: BBIRVEDVKRWBOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 240.33, ALogP 3.43, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1
InChIKey: AQLMIGZDTMWOIW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 274.78, ALogP 4.09, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): O=C1CSc2cc(-c3cccnc3)ccc2N1
InChIKey: QVFBOIKMDDLOQP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 242.3, ALogP 2.79, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: SYZSHYVQKXQTTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki > 37850 nM (pChEMBL 4.421999931335449)
Descriptors: MW 454.33, ALogP 6.46, HBA 3, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: VDORHAPUWSRGAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.43, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: JHRWVWRGDXJRFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 375.43, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COC(=O)c1ccc(C2(C)SC(N[C@@H](C)c3ccc(F)cc3)=NC2=O)cc1
InChIKey: XGZFRGZBEHDKKL-SVZXGPMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.45, ALogP 3.81, HBA 5, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(F)cc2)S1)c1ccc(F)cc1
InChIKey: MIGKHDFDKUOWGG-FAQQKDIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.4, ALogP 4.16, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(C)(C)C(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: UVZADTRPDLJMNV-JHAYDQECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.52, ALogP 3.78, HBA 4, HBD 2, PSA 84.55, QED 0.78
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CCC(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: KCQNICPFVADGBN-JRTLGTJJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.49, ALogP 3.44, HBA 4, HBD 2, PSA 84.55, QED 0.78
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C3(C(N)=O)CC3)cc2)S1)c1ccc(F)cc1
InChIKey: XZVYHDOKKMKZAQ-JRTLGTJJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.5, ALogP 3.54, HBA 4, HBD 2, PSA 84.55, QED 0.79
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(C)(C)O)cc2)S1)c1ccc(F)cc1
InChIKey: FBIIPVOHBFGZJK-JRTLGTJJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.49, ALogP 4.25, HBA 4, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CCO)cc2)S1)c1ccc(F)cc1
InChIKey: QQTAFRHJQHHJSE-SZQRVLIRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.47, ALogP 3.56, HBA 4, HBD 2, PSA 61.69, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIKey: ASVIRPJBVKLRRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 326.4, ALogP 3.29, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: GFWSBYBQNHQKCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)c3)nn2)CC1
InChIKey: GPAJUPZSYHOYEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(C)c1=O
InChIKey: BAABOJCRZGIFMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.37, ALogP 0.34, HBA 7, HBD 2, PSA 114.16, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccccc3)n2O)n(CCC)c1=O
InChIKey: NTJBOGQCZMKEIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.38, ALogP 2.69, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(CCC)c1=O
InChIKey: WMMQZUWLDBUPNK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 327.38, ALogP 2.68, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C)cc3)cc2n(CCC)c1=O
InChIKey: IGLCQZYYKLFMKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.41, ALogP 3.29, HBA 4, HBD 1, PSA 59.79, QED 0.78
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(C)cc3)n2O)n(CCC)c1=O
InChIKey: RDEZSVZHKUMXND-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.41, ALogP 3, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(N)=O
InChIKey: CNFSECYQPQMLEG-DOFZRALJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.54, ALogP 6.4, HBA 1, HBD 1, PSA 43.09, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: MWGUEQHRWXAZQG-KTKRTIGZSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 617.11, ALogP 11.27, HBA 3, HBD 1, PSA 46.92, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: NKEFVSDMFBNDPK-KHPPLWFESA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 631.13, ALogP 11.58, HBA 3, HBD 1, PSA 46.92, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: MYQBDEHSVXOBHO-UHFFFAOYSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.07, ALogP 10.71, HBA 3, HBD 1, PSA 46.92, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: SELCMUBIMDJGAZ-UHFFFAOYSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.09, ALogP 11.02, HBA 3, HBD 1, PSA 46.92, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCNC(=O)CCO
InChIKey: MEHNYYNESVPJPE-KTKRTIGZSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(Cl)=C(/C=N/NC(=N)N)CC2
InChIKey: WVFYFBFQAAFKRL-REZTVBANSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 278.74, ALogP 2.06, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/NC(=N)N)=C2Cl
InChIKey: BJMWPRRFAIGLLQ-REZTVBANSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.74, ALogP 2.06, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(c1)C(Cl)=C(/C=N/NC(=N)N)CC2
InChIKey: OJWYODOHMLXEBK-CNHKJKLMSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.77, ALogP 2.67, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): CC1CC(/C=N/NC(=N)N)=C(Cl)c2ccccc21
InChIKey: WNEXOQJQUPAFLN-REZTVBANSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.74, ALogP 2.61, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2C1
InChIKey: OYRANEHEWBHSDB-GIDUJCDVSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.69, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CCC1
InChIKey: GQGNCDWOCROBBL-CAOOACKPSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 262.74, ALogP 2.44, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C1=C(Br)c2ccccc2CC1
InChIKey: DZDKQRKYPDECHO-FRKPEAEDSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 293.17, ALogP 2.21, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): COC1=C(/C=N/NC(=N)N)CCc2ccccc21
InChIKey: HJRUQCVPHRPUOK-LZYBPNLTSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 244.3, ALogP 1.46, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CO)cc2)S1)c1ccc(F)cc1
InChIKey: WJJRVEFWXPKMQE-HSLMYDHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 358.44, ALogP 3.51, HBA 4, HBD 2, PSA 61.69, QED 0.88
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(CC(C)(C)O)S1)c1ccc(F)cc1
InChIKey: UWEKJVSDSPQIOU-VQVVDHBBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.42, ALogP 3.03, HBA 4, HBD 2, PSA 61.69, QED 0.89
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCC2)S1)c1ccc(F)cc1
InChIKey: ITBTWAJBZMDXOD-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.41, ALogP 2.78, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCCC2)S1)c1ccc(F)cc1
InChIKey: WWOQHILNLFODCY-CHPOKUKFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 2, PSA 61.69, QED 0.89
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(C#N)cc1
InChIKey: IKSONMUBGCYHJA-VQVVDHBBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.41, ALogP 2.37, HBA 5, HBD 2, PSA 85.48, QED 0.89
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c1)c1ccccc1
InChIKey: YPDLBVCPCFRNSB-LAUBAEHRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.47, ALogP 4.73, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cccc(C(C)(C)C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1
InChIKey: KALCNQQOYMSHHC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.47, ALogP 3.33, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: KSSMUDDDTIMETC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: JMIBSVABGHKOBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.43, ALogP 3.6, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): COc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: YFCBVJGIYXXZBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.43, ALogP 3.3, HBA 6, HBD 0, PSA 69.48, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: VOFZVGRAKOZVJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.41, ALogP 3, HBA 4, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: WZEYRRLDGJKLKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.42, ALogP 3.46, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C)cc3)c(O)c2n(CCC)c1=O
InChIKey: BNELMEAZEDYOSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.41, ALogP 2.99, HBA 5, HBD 2, PSA 80.02, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)cc2n(CCC)c1=O
InChIKey: RMSSXSBXRYYMDR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.4, ALogP 2.56, HBA 5, HBD 2, PSA 85.81, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(N)cc3)n2O)n(CCC)c1=O
InChIKey: FWQLXYWLYBRNKT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.4, ALogP 2.27, HBA 7, HBD 2, PSA 95.18, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)c(O)c2n(CCC)c1=O
InChIKey: CONRYLOMRLYYJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.4, ALogP 2.27, HBA 6, HBD 3, PSA 106.04, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)cc2n(CCC)c1=O
InChIKey: XWRHBZNLOGEVRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 327.38, ALogP 2.68, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: BBJDKAQNUQEOHQ-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 578.4, ALogP 6.04, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): N=C(N)N/N=C/C1=C(Oc2ccccc2)c2ccccc2CC1
InChIKey: QBFQCTGYUBNAND-CIAFOILYSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.37, ALogP 2.89, HBA 3, HBD 3, PSA 83.49, QED 0.46
Compound (SMILES): N=C(N)N/N=C/C1=C(C(F)(F)F)c2ccccc2CC1
InChIKey: QKXZJJXCYLGEGH-FBCYGCLPSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.27, ALogP 2.42, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C=C(\Cl)c1ccccc1
InChIKey: SKTBDZTXCXMFAZ-WLZNRRLWSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 222.68, ALogP 1.74, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CC(/C=N/NC(=N)N)=C(/Cl)c1ccccc1
InChIKey: VCLKKKYMLVHJES-SRTZDBFQSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.71, ALogP 2.13, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): N=C(N)N/N=C/C=C(\Cl)c1cccc2ccccc12
InChIKey: CEYAJPAEDXAJRR-ZOVJZTDSSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 2.89, HBA 2, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): C/C(=N\NC(=N)N)C1=C(Cl)c2ccccc2CC1
InChIKey: KJCSVPUXPQZTHX-CAOOACKPSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.74, ALogP 2.44, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): O=C1Cc2ccc([N+](=O)[O-])cc2C(=O)N1O
InChIKey: RJQMLDUFSQRGAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 222.16, ALogP 0.51, HBA 5, HBD 1, PSA 100.75, QED 0.32
Compound (SMILES): O=C1Cc2ccc(Cl)cc2C(=O)N1O
InChIKey: QSTHQJKUPYALJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.6, ALogP 1.25, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): O=C1Cc2ccc(Br)cc2C(=O)N1O
InChIKey: STSCKBWRFHBKND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 256.06, ALogP 1.36, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=C1Cc2ccc(I)cc2C(=O)N1O
InChIKey: AKNVKGUOSMMAAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 303.06, ALogP 1.21, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): O=C1Cc2ccc(O)cc2C(=O)N1O
InChIKey: WWIFJYDZSCMFQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 193.16, ALogP 0.31, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: NOCSCBFRHAMUBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 234.21, ALogP 0.56, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: MHBGJGVGZMBNMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 276.29, ALogP 1.73, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccn3)nn2)CC1
InChIKey: GTQLSJCVKBHBDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3)nn2)CC1
InChIKey: BZAKDBCUMWDPGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1
InChIKey: YZMQBHNRNAXMLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1
InChIKey: RKNNQMRATSYLMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.38, ALogP 2.83, HBA 6, HBD 0, PSA 73.14, QED 0.84
Compound (SMILES): Cc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F
InChIKey: INXYUZGZBZNQGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.41, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.82
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(O)cc3)n2O)n(CCC)c1=O
InChIKey: ZJZZCFUGJJVKFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 343.38, ALogP 2.39, HBA 7, HBD 2, PSA 89.39, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)c(O)c2n(CCC)c1=O
InChIKey: GIJJQIHNYYXMID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 3, PSA 100.25, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)cc2n(CCC)c1=O
InChIKey: SERGQABLLZFSEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.41, ALogP 2.99, HBA 5, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(OC)cc3)n2O)n(CCC)c1=O
InChIKey: QPSOLTWXZHKGRP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.41, ALogP 2.7, HBA 7, HBD 1, PSA 78.39, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)c(O)c2n(CCC)c1=O
InChIKey: XSRGCPIJIJNURP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.41, ALogP 2.69, HBA 6, HBD 2, PSA 89.25, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: TWJJFOWLTIEYFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.6, ALogP 6.24, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: ICYQFAXGIFGNST-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 574.44, ALogP 6.2, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: YNJNDBAQPYNBTR-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIKey: DOJRXKAOYCDVRA-VXKWHMMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.02, ALogP 5.86, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): COc1cc(CCN(C)C)c2c(c1O)SSSSS2
InChIKey: GDCGVOKHENOREK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST fused human Hdm2 assessed as polyubiquitylation by electrochemiluminescence assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 353.58, ALogP 4.56, HBA 8, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CCCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: SVGRLSICKZQFGO-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CCCC(O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: VJEYFGBHQPMYPO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.36, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.87
Compound (SMILES): CCCCC(O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: CTCZZVYCDVLWDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 3.48, HBA 4, HBD 1, PSA 47.92, QED 0.84
Compound (SMILES): CCCC(O)c1ccc(OC2CCOC2)c(OC)c1
InChIKey: XHDUWXZQVUSXPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.7, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): CCCCC(O)c1ccc(OC2CCOC2)c(OC)c1
InChIKey: AIAAMEZOZSKUBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.36, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.83
Compound (SMILES): CCCCC(O)c1ccc(OC)c(OC2CCOC2)c1
InChIKey: YETUZHORSQTEND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.36, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.83
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: XMBJTDKKHXHJMK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.42, ALogP 2.34, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)cc21
InChIKey: XTJXPXISUPCRAQ-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccc(F)c3)cc21
InChIKey: ZJJKLKRBUCLNMX-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: WILCZVFYGCZRTK-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-WCQYABFASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-DGCLKSJQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding affinity to MAP4K5
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93