lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: VICFCQQQOPXTJU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: STOJRFGHCKRSBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: JGFIUFCBEWNBDN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: JWNGCVQIWRZGAR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2)c1
InChIKey: PAQHQPHOJXVFSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1cc(Nc2ccc(C(=O)O)cc2)cc(OC)c1
InChIKey: GHCKWGFVWNFKKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: KYSZMTKRAGNSIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 2.47, HBA 4, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1nccc21
InChIKey: BKCIYHURJAYXPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: YIASLOJXQZWFKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.28, ALogP 2.16, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: WHXDMJZCMZLHDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 1.86, HBA 5, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1n1nccc21
InChIKey: PMXIKEQFDKDKSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.25, ALogP 1.56, HBA 5, HBD 3, PSA 99.49, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]ncc1c1[nH]c3ccccc3c21
InChIKey: XBPSBLTUCDXDKJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c4cn[nH]c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: QXOHCEQDELXFKB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.28, ALogP 2.39, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HHBOFAIEPRHUSR-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.34, ALogP 2.01, HBA 3, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): CC(Oc1cc(-c2nc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: GWVVKACJTNKJAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 535.57, ALogP 5.71, HBA 6, HBD 2, PSA 107.36, QED 0.3
Compound (SMILES): CC(Oc1cc(-c2nc(-c3cccc(CN(C)C)c3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: QJRLRIHVMQQFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 535.57, ALogP 5.71, HBA 6, HBD 2, PSA 107.36, QED 0.3
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KPYFHKXGOZSVEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CC(Oc1cc(-c2cc(-c3cccc(CN(C)C)c3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SJDSHZKOFYRALI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)s3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: AKWNDIGQZONPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CC(/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-SREVYHEPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-AFNCTOJWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCCC3)c(=N)oc12
InChIKey: BYUCTXVENNCCRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 2, PSA 75.32, QED 0.91
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCCCC3)c(=N)oc12
InChIKey: LUFDYZFYLCODSE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.36, ALogP 2.98, HBA 4, HBD 2, PSA 75.32, QED 0.91
Compound (SMILES): COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
InChIKey: RDILGXZZHKVVQM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 476.49, ALogP 2.71, HBA 8, HBD 4, PSA 150.64, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
InChIKey: HFQZOXVLNQONST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 602.69, ALogP 2.71, HBA 10, HBD 4, PSA 157.12, QED 0.18
Compound (SMILES): COc1cccc2cc(C(=O)NCC(O)c3ccccc3)c(=N)oc12
InChIKey: AUORTGQKWNTDKT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 338.36, ALogP 2.38, HBA 5, HBD 3, PSA 95.55, QED 0.67
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3ccc(O)cc3)c(=N)oc12
InChIKey: FZDOJZCUDKGLGL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.36, ALogP 2.6, HBA 5, HBD 3, PSA 95.55, QED 0.67
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCO)c(=N)oc12
InChIKey: FVPZCVMFHCQFQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.35, ALogP 1.81, HBA 5, HBD 3, PSA 95.55, QED 0.68
Compound (SMILES): COCCNC(=O)c1cc2cccc(OC)c2oc1=N
InChIKey: OUMXLQTVDZOSCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.29, ALogP 1.3, HBA 5, HBD 2, PSA 84.55, QED 0.81
Compound (SMILES): COC(=O)/C(C#N)=C/c1cccc(OC)c1O
InChIKey: MUFYUHRQYLPKRH-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 233.22, ALogP 1.48, HBA 5, HBD 1, PSA 79.55, QED 0.49
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]
InChIKey: VVECGOCJFKTUAX-HUYCHCPVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 274.32, ALogP 3.85, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccsc1)c1ccccc12
InChIKey: AFZIEFPEUGSXDR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.5, ALogP 3.69, HBA 5, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 by caliper method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): COCC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2cc3ccccc3n2C)n2nc(C(F)(F)F)cc2N1
InChIKey: MHQFMMJRYPCUAC-UQBPGWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.55, ALogP 4.97, HBA 8, HBD 1, PSA 90.35, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FVRJZHPJEJJPPT-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase-coupled UV-vis spectrophotometric assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.45, ALogP -0.24, HBA 10, HBD 3, PSA 120, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HORZMXGVSURXCK-IBGZPJMESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change pretreated for 20 mins measured after 1 hr by flow cytometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.23, ALogP 2.51, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: RWCRUAMCCAXWCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 388.53, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: VAYFGQOETGYPTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 422.98, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Br)c1
InChIKey: CMVSANPCYWKXDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.43, ALogP 4.54, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: PEWSRKLYJFUTRV-QMWPFBOUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.29, ALogP -1.7, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UQERKZWKUCVXID-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 427.47, ALogP -0.18, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: JGZBBSGVGDLNCI-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.48, ALogP -0.6, HBA 11, HBD 6, PSA 186.46, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IGMOGRIYXGJZIA-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.36, ALogP 0.58, HBA 10, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TXMBOCGCZJDFNZ-ACIRYHQQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 658.8, ALogP 3.67, HBA 11, HBD 6, PSA 189.54, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TYSDUJZYVHSLHX-ACIRYHQQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 6069 nM (pChEMBL 5.21999979019165)
Descriptors: MW 674.8, ALogP 3.37, HBA 12, HBD 7, PSA 209.77, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQCZJYTXAWXOND-RKMGSRDVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 630.8, ALogP 2.47, HBA 13, HBD 6, PSA 189.54, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: QIMAEJZEQKSMHZ-UGCAPWQASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.54, ALogP 1.96, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LPUCXUCWIQBLNE-KCIBBDPESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 607.72, ALogP 3.48, HBA 10, HBD 5, PSA 146.45, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SXDHYNBQGIKNJB-KCIBBDPESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 622.73, ALogP 3.06, HBA 11, HBD 6, PSA 172.47, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XINQUHWFRVILKN-KCIBBDPESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 686.61, ALogP 4.24, HBA 10, HBD 5, PSA 146.45, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AGLLTBWZMRXXOV-FWBSXESASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 2279 nM (pChEMBL 5.639999866485596)
Descriptors: MW 839.05, ALogP 7.33, HBA 11, HBD 6, PSA 175.55, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZICUBSLOCNALOA-FWBSXESASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 40310 nM (pChEMBL 4.389999866485596)
Descriptors: MW 855.05, ALogP 7.03, HBA 12, HBD 7, PSA 195.78, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KGGRLFLXKXSBIC-MPBXGEDSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 811.05, ALogP 6.13, HBA 13, HBD 6, PSA 175.55, QED 0.04
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: UXWYTBDXANDLMB-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.51, ALogP 1.57, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OPDLTDYIRKUEAX-YHEPOBCMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 6694 nM (pChEMBL 5.170000076293945)
Descriptors: MW 841.03, ALogP 6.64, HBA 12, HBD 7, PSA 195.78, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O
InChIKey: IXSYNFAIGCTLCG-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.53, ALogP 5.69, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1CN1CCOCC1
InChIKey: YZGMKGBHROIZAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.55, ALogP 4.11, HBA 9, HBD 1, PSA 132.85, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(C(=O)N5CCOCC5)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: MODPZAAGKCTXOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.51, ALogP 3.74, HBA 8, HBD 1, PSA 140.69, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: UELXVNSQOCVNFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.41, ALogP 3.85, HBA 7, HBD 2, PSA 137.17, QED 0.28
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)O)cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1
InChIKey: KUAFJFYLMCTXAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 648.7, ALogP 6.29, HBA 9, HBD 2, PSA 160.56, QED 0.13
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: YJEOSHSLFWMFMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)c1
InChIKey: TYJNAOJBBUASBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(O)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: GGLSETAIBBMJEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc(OC)c1OC
InChIKey: VSKQLZAAKXCWLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.47, ALogP 4.29, HBA 9, HBD 1, PSA 138.84, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: IKSPEUQZRJJPPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 608.96, ALogP 7.52, HBA 7, HBD 1, PSA 120.38, QED 0.14
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccs4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RXCXMNWWCSHXIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 4.33, HBA 7, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RTCKJEAKEJPCOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: FWCLNCFCXODULY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): Nc1cc(C(=O)O)ccc1Cn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: DUVVFBOQWLMGGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 578.98, ALogP 7.19, HBA 6, HBD 2, PSA 103.26, QED 0.19
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: QRGDMLKERHOVJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 563.96, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.21
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: BWMBAFLLRDMYGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 614, ALogP 6.8, HBA 7, HBD 1, PSA 111.38, QED 0.2
Compound (SMILES): COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: RBBCOIXYLPMIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 30780 nM (pChEMBL 4.510000228881836)
Descriptors: MW 682.82, ALogP 7.12, HBA 4, HBD 0, PSA 36.92, QED 0.3
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: IGIRETJJHMVFCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 346.8, ALogP 3.39, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
InChIKey: SSGKSCGDZLLLIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 78490 nM (pChEMBL 4.110000133514404)
Descriptors: MW 863.03, ALogP 8.74, HBA 7, HBD 0, PSA 64.61, QED 0.19
Compound (SMILES): COc1cc(OC)c(Cc2cc(OC)c(OC)c(Br)c2Br)c(OC)c1Br
InChIKey: FLLBNCATQDNXFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 54430 nM (pChEMBL 4.260000228881836)
Descriptors: MW 555.06, ALogP 5.61, HBA 5, HBD 0, PSA 46.15, QED 0.45
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
InChIKey: GEOLICWGMIJJFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 60170 nM (pChEMBL 4.21999979019165)
Descriptors: MW 633.95, ALogP 6.37, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): CN1C(=O)N(Cc2csc(-c3ccccc3)n2)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: ASSMTOZUONKVFM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change pretreated for 20 mins measured after 1 hr by flow cytometric analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 496.93, ALogP 3.18, HBA 6, HBD 1, PSA 111.12, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(I)c1
InChIKey: DKBNFYVOWNUDOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.43, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIKey: IIRSCYPPTBXNHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 424.51, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1F
InChIKey: RTHSFVJJKPPSPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1Cl
InChIKey: ZKYYQUBPGDYWFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.98, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1
InChIKey: IDDPHDKRBIBEBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.54, ALogP 3.65, HBA 4, HBD 2, PSA 99.06, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: ZIRSBBTWQFRBPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.57, ALogP 3.56, HBA 5, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): Cc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: YZAWUNKUBAITJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.56, ALogP 4.08, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: NIKHXVNRHXCTOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.56, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of heat-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCCN(C)S(=O)(=O)NC4=O)cc1
InChIKey: HWIWROIHPIOYQW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.72, ALogP 4.57, HBA 6, HBD 2, PSA 109.74, QED 0.48
Compound (SMILES): O=c1cc(-c2ccco2)[nH]c2ccccc12
InChIKey: DRAVSOKTERRVNV-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 211.22, ALogP 2.79, HBA 2, HBD 1, PSA 46, QED 0.67