lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: WFXIHQFRQPGCCR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6HisFlag-Tev-BRPF2 (551 to 673 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.54, ALogP 2.35, HBA 7, HBD 1, PSA 71.74, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to HIV1 gag polyprotein V362I mutant containing viral like particle
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FTULUKJLHUOBPX-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 614.96, ALogP 9.19, HBA 3, HBD 2, PSA 52.57, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AJMWAACBYKBICN-VREVVNBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 669.01, ALogP 9.64, HBA 3, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KRHLTEMKDHBSKK-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 719.09, ALogP 8.75, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: RUNGUDNTFGOPRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 343.39, ALogP 3.06, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(cnn4C)c3)c2n1
InChIKey: QDMGVWHKVHTJPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4cnn(C)c4c3)c2n1
InChIKey: FXSAYAHGTCKXRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1
InChIKey: DFYVDBLGPYTIAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.42, ALogP 1.94, HBA 5, HBD 1, PSA 92.26, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4)c2n1
InChIKey: PQCODRGUOJKOCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 354.39, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(N)=O)nc34)cc2)cn1
InChIKey: IBDRMDVDKFGXHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 329.36, ALogP 2.8, HBA 5, HBD 1, PSA 86.69, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)O)nc34)cc2)cn1
InChIKey: WBUMRDJBKJSRQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.35, ALogP 3.4, HBA 5, HBD 1, PSA 80.9, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C#N)nc34)cc2)cn1
InChIKey: SHRADRGUJPJGPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.35, ALogP 3.57, HBA 5, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: KDZLCWBDQVILHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 3.54, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: MOIRAYXVFLWFTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: VWJSHXLEQJGMPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 405.41, ALogP 3.79, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: KPJPEYWXGRKBQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 383.46, ALogP 3.93, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: DJTZJKJIHWUBGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: NFDTYIAEGUXEIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.47, ALogP 2.74, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: WVPWJZVPSPEJCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 343.39, ALogP 3.66, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCC5=O)nc34)cc2)cn1
InChIKey: OBXJXHURJISADY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.43, ALogP 3.82, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCNC5=O)nc34)cc2)cn1
InChIKey: YXVVCWWWIWRJKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 370.42, ALogP 3.23, HBA 5, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): COC1CN(c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: SLMBTUSZZKPYMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOCC5)nc34)cc2)cn1
InChIKey: UBAGJSZELRSFGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccnn5C)nc34)cc2)cn1
InChIKey: BEWMTAWSVCJGFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccn(C)n5)nc34)cc2)cn1
InChIKey: DLRQNUMIROELBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)nc34)cc2)cn1
InChIKey: LMFQBGMZWYWWAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 353.39, ALogP 4.35, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: WJORYPIALAWPKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: RDJKDXOOXNKSCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 342.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: ALVRKNONSXJKLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.44, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: WGBUCZXTNTVPDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.47, ALogP 3.77, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: GTJWTPSHGINPNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 404.42, ALogP 4.39, HBA 4, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: QZSCJBLGVPAUTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.4, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)cc34)cc2)cn1
InChIKey: BWDARHFPTQIHIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)cc34)cc2)cn1
InChIKey: AGXNDPDCEGWAIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 365.44, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: ZFKIMLOZPZTQJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 370.41, ALogP 4.26, HBA 5, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1
InChIKey: XOTPZBXWJPZQBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.5, ALogP 3.84, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(S(N)(=O)=O)cc34)cc2)cn1
InChIKey: VGQVYKSVLZIXPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.43, ALogP 2.95, HBA 5, HBD 1, PSA 90.87, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: ZDHIDFYVFYJBJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 413.49, ALogP 2.32, HBA 7, HBD 2, PSA 101.96, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: YEOBHROCLHRPLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: LOOFFGPDPOEAMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.44, ALogP 3.13, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: BIPBLKIGJHZBND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 428.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.16, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: QBMVSTFFMINBKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.42, ALogP 3.37, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)nc34)cc2)cn1
InChIKey: ZLPZSHJTTWBCCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 416.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: FBBJFNNZHXLBCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 398.47, ALogP 3.52, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: ZPRRYBVGWOTQNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.44, ALogP 3.68, HBA 7, HBD 1, PSA 87.44, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1
InChIKey: PKVBYJSJCFQYQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.46, ALogP 3.73, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: RMOAHCIFLAJLMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.51, ALogP 3.75, HBA 6, HBD 1, PSA 86.27, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: XZWGYUDHWRFVLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 419.44, ALogP 3.98, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIKey: IKNDNTIDNPFLAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.47, ALogP 4.07, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: NUIUYBDMUVUCKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.42, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: HAEDHIQEQOEOHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.46, ALogP 3.78, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: UEMDLSOAXRVEIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.43, ALogP 3.84, HBA 6, HBD 1, PSA 86.27, QED 0.58
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): Oc1cc(O)nc(SCCCc2ccccc2)n1
InChIKey: GMDYFGCKEKGNAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 262.33, ALogP 2.61, HBA 5, HBD 2, PSA 66.24, QED 0.49
Compound (SMILES): Oc1cc(O)nc(SCCCCc2ccccc2)n1
InChIKey: LABYUMHKNMNLQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 276.36, ALogP 3, HBA 5, HBD 2, PSA 66.24, QED 0.48
Compound (SMILES): CCCCCCCCc1cc(O)cc(O)n1
InChIKey: TVYSAOILNYPWAD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.02754 nM (pChEMBL 10.5600004196167)
Descriptors: MW 223.32, ALogP 3.4, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as induction of beta-arrestin recruitment by chemiluminescence PathHunter assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed by forskolin addition measured after 30 mins by HTRF assay
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human GST-tagged PPAR-alpha LBD expressed in Escherichia coli BL21 (DE3) PlysS after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: WRIGKAXYBAIJRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human GST-tagged PPAR-alpha LBD expressed in Escherichia coli BL21 (DE3) PlysS after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1ccc(F)c(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: SQNZXGQBXPCSHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human GST-tagged PPAR-alpha LBD expressed in Escherichia coli BL21 (DE3) PlysS after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: RXAHPSAJLZTHFP-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human GST-tagged PPAR-alpha LBD expressed in Escherichia coli BL21 (DE3) PlysS after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.9, ALogP 5.1, HBA 6, HBD 1, PSA 102.1, QED 0.5
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C)cc3)oc2C)ccc1F
InChIKey: VMWSFPAZQCVKJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 442.44, ALogP 4.33, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(F)cc3)oc2C)ccc1F
InChIKey: SXJBAMWBIIITKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.41, ALogP 4.16, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccccc3)oc2C)ccc1F
InChIKey: SMWMXAAVHPEELJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.42, ALogP 4.02, HBA 6, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)ccc1F
InChIKey: SCUUQJZQQAXYLF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 496.41, ALogP 5.04, HBA 6, HBD 1, PSA 102.1, QED 0.44
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)ccc1F
InChIKey: XNQSRMZMKDJXQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 512.41, ALogP 4.92, HBA 7, HBD 1, PSA 111.33, QED 0.4
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1F
InChIKey: HKEVLHGDVKEOOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.52, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.46
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(S(C)(=O)=O)cc3)oc2C)ccc1F
InChIKey: VTQJOGORTCKCOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 506.51, ALogP 3.42, HBA 8, HBD 1, PSA 136.24, QED 0.46
Compound (SMILES): CCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: FOYCSFNQEARQLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.89, ALogP 5.06, HBA 6, HBD 1, PSA 102.1, QED 0.46
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: IGBGKFRTXCLXHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.92, ALogP 5.45, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCCCF)c1
InChIKey: SBBPLUZHEBFRQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 508.91, ALogP 5.4, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): CCCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: HZJAQFFAMSTVOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 504.94, ALogP 5.84, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCC(C)C)c1
InChIKey: XCSGPDSJZUDEOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 504.94, ALogP 5.7, HBA 6, HBD 1, PSA 102.1, QED 0.38
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1
InChIKey: HWLOTFCWNLWRGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 538.96, ALogP 6.42, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1
InChIKey: FQXZXTFBYWVCIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPAR-alpha expressed in HEK cells by transactivation assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 554.96, ALogP 6.12, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC
InChIKey: LUMCNRKHZRYQOV-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to Cbx7 (unknown origin)
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 398.46, ALogP 2.38, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: VLQRVOAJCWFFQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: AHYITWBFECTSSJ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1
InChIKey: FYDWDCIFZSGNBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant M2 receptor expressed in CHO cell membranes assessed as inhibition of oxotremorine-stimulated [35S]GTPgammaS binding incubated for 60 mins by topcount liquid scintillation counting
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 597.76, ALogP 4.84, HBA 6, HBD 2, PSA 108.21, QED 0.35
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: CROAHZBZORYJHI-VHEBQXMUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.33, ALogP 3.38, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: VOPQYGRBHXFGDR-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.33, ALogP 3.08, HBA 8, HBD 2, PSA 140.9, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: QJYIAHAHHKCDRF-ISLYRVAYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.31, ALogP 3.8, HBA 6, HBD 1, PSA 105.65, QED 0.45
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(O)cc2)c1=O
InChIKey: DJIVMQUGJGLQNZ-VHEBQXMUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.38, ALogP 2.96, HBA 8, HBD 3, PSA 151.9, QED 0.27
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=c1c(/N=N/c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: BUEDXYIDAXQIJX-GHVJWSGMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.38, ALogP 4.86, HBA 7, HBD 2, PSA 125.88, QED 0.28
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: LLVFONBLAPHSSW-ISLYRVAYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.3, ALogP 3.07, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: LAABPTRAXIQTMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCCC1
InChIKey: AFULPXULUUFPNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 270.34, ALogP 3.1, HBA 3, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(N(C)C)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: BIAFKPZJIOCNAB-FUFFYMHYSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 912.13, ALogP 4.33, HBA 15, HBD 6, PSA 206.3, QED 0.15
Compound (SMILES): CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCc4ccc(-c5ccc(O)c(-c6cc7cc(C(=N)N)ccc7[nH]6)c5)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: YUTDRYLTXYOYKI-QVOXVOKWSA-O
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1633.98
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGBVWZFRPYZBJN-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 645.76, ALogP 3.21, HBA 11, HBD 6, PSA 183.75, QED 0.17