lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: YYOSPYIXDNDOEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2c(Cl)cccc2Cl)c1
InChIKey: IIMAFQLKHKJWMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: UVPLLAVUYALVGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.03, ALogP 6.12, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: QTTQVVPQPYFLLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.48, ALogP 6.05, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MOJPFLPUPQZUFD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.22
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: FQUHAMWNANFROK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 569.44, ALogP 5.88, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C#N)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: STADHDDPEVIIQA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.46, ALogP 5.62, HBA 6, HBD 3, PSA 145.59, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KRRFOAWRAATFFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.43, ALogP 6.02, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: NAKQTJSHKSEEQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.85, ALogP 5.76, HBA 5, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: YGOCLTXYZSTXHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.88, ALogP 6.15, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: BVORWLMAZDPJPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KBLSMGVSEBPDRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 613.01, ALogP 5.87, HBA 6, HBD 3, PSA 131.03, QED 0.26
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F
InChIKey: UCKWRRLSRUPSII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 618.96, ALogP 6.14, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: VUCPPLVKXKRPGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 634.96, ALogP 6.02, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: KDAJEVLUTHBUOM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 651.42, ALogP 6.53, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: MHMBCAVCBHRSAH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 653.43, ALogP 6.78, HBA 6, HBD 3, PSA 131.03, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
InChIKey: SFFJDCSCTWIGSG-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.46, ALogP 3.3, HBA 5, HBD 3, PSA 114.78, QED 0.38
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1
InChIKey: YSWYESAJMAXMOW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.6, ALogP 2.24, HBA 10, HBD 1, PSA 128.28, QED 0.37
Compound (SMILES): Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1
InChIKey: UBKXEHHBQTWHJR-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 519.61, ALogP 2.95, HBA 9, HBD 1, PSA 114.87, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MYVRYELIXRBEEQ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.46, ALogP 0.89, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: KRMBZIKXHYHITN-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.59, ALogP 2.16, HBA 10, HBD 1, PSA 128.28, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: HGHVKBWSAOTJGC-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.6, ALogP 2.86, HBA 9, HBD 1, PSA 114.87, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BJBOAPYAMPEKGS-IBGZPJMESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.62, ALogP 2.57, HBA 10, HBD 1, PSA 127.76, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C
InChIKey: KOTAQXKIRQIPRZ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.59, ALogP 2.26, HBA 10, HBD 1, PSA 127.76, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
InChIKey: LDQKRHYWUXCKBV-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.55, ALogP 1.58, HBA 10, HBD 1, PSA 138.66, QED 0.56
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C
InChIKey: BGXXKJRUEAILQH-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.55, ALogP 1.22, HBA 10, HBD 1, PSA 128.28, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: QDWVYWLIOJQOLX-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.56, ALogP 1.92, HBA 9, HBD 1, PSA 114.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCCNCC4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: UHCGBYNFQULPRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.59, ALogP 2.03, HBA 10, HBD 1, PSA 114.29, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: TYCXZEWCOHIARO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.6, ALogP 2.74, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BDGAXEZYOOOOBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.62, ALogP 2.44, HBA 10, HBD 1, PSA 113.77, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1cn3ccccc3n1)c(=O)n2C
InChIKey: JQSFOIUVRSFMQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 486.58, ALogP 1.84, HBA 10, HBD 1, PSA 105.29, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: KTVXOJMKMNUCCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: PARCWEQRCVIVGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: NQNTUCLHZLYJJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 1.79, HBA 9, HBD 1, PSA 100.88, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LKZHWTSAWACQKX-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 496.58, ALogP 1.5, HBA 10, HBD 1, PSA 113.77, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: WFBDTIOQYJHWJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: AOVJSWHKUGNIDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 217.22, ALogP 2.06, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: PWUGEISSJPNWGN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 275000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 271.19, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: KBKYZXCTHJUCOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 = 4624 nM (pChEMBL 5.329999923706055)
Descriptors: MW 351.43, ALogP 3.68, HBA 6, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: FKCGAOJXLFANNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.43, ALogP 3.97, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)ccc3c12
InChIKey: SRXXXPYJRYRCQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 3.81, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: FONMLWMEVQYZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.85, ALogP 4.32, HBA 5, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: VIUGJJRYNQLKGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 = 7844 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.3, ALogP 4.43, HBA 5, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12
InChIKey: WBLHDHRHPGKKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.42, ALogP 3.54, HBA 6, HBD 0, PSA 61.92, QED 0.56
Compound (SMILES): CCc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: QQYIWENGMXJJRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)ccc3c12
InChIKey: JDKLUVRUHNLSBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.45, ALogP 4.18, HBA 5, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1F
InChIKey: BTRIKFDDZHPFMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)c(F)c1
InChIKey: UMDKBGDQXHBTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5scnc5c4)ccc3c12
InChIKey: HJEWYPNNQPXFJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5ncsc5c4)ccc3c12
InChIKey: NSKUPODOMPQJHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human metabotropic glutamate receptor 5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1
InChIKey: AVRJHPYDUIGZED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1cccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c1
InChIKey: XVDOLQADSKHXGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1ccccc1-n1ccc2c(sc3nccc(OC)c32)c1=O
InChIKey: JQJOTLAOXFBIIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1ccnc2sc3c(=O)n(-c4ccccc4C)ccc3c12
InChIKey: NLCXLBKGAWGKIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 322.39, ALogP 3.92, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c(C)c1
InChIKey: SAUGHCXILOWEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.42, ALogP 3.93, HBA 6, HBD 0, PSA 53.35, QED 0.56
Compound (SMILES): CCc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1
InChIKey: GFFRNKSYOJSMMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 336.42, ALogP 4.17, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): COc1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)ccc3c12
InChIKey: NIDRLMLRYSZXIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.43, ALogP 4.49, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccnc2sc3c(=O)n(C4CCCCC4)ccc3c12
InChIKey: LQXNPVCHVQPXOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.41, ALogP 4.13, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCn1ccc2c(sc3nccc(OC)c32)c1=O
InChIKey: GHOFJCOLOLFEEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 260.32, ALogP 2.64, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(O)c43)c2=O)cc1
InChIKey: KCSXUJCNYCRMMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.36, ALogP 3.31, HBA 6, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: GAHLFCZVBZAZQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.4, ALogP 3.65, HBA 6, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: XJRFQZOVADRNBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.43, ALogP 4.04, HBA 6, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: PUVOFAJSZNCMQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.46, ALogP 4.43, HBA 6, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: ZUUBRGCTXRXCLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.44, ALogP 4.18, HBA 6, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NCCO)c43)c2=O)cc1
InChIKey: ZEZZTCITJRXVEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.43, ALogP 3.01, HBA 7, HBD 2, PSA 76.38, QED 0.57
Compound (SMILES): COCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: IJACCFICGPGZPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 381.46, ALogP 3.67, HBA 7, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NC[C@@H](C)O)c43)c2=O)cc1
InChIKey: LOXWKLFMYXFLCK-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.46, ALogP 3.4, HBA 7, HBD 2, PSA 76.38, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)CCO)c43)c2=O)cc1
InChIKey: UFMSTJBWDWHPDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.46, ALogP 3.04, HBA 7, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: BSGDAQUITSTZGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.41, ALogP 3.95, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(F)cc4)ccc3c12
InChIKey: WZZOVCDYQXGSPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.37, ALogP 3.78, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: GIMODLKOZWMPLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.82, ALogP 4.3, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CN1C[C@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-AEGPPILISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CN1C[C@@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-NWANDNLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-ILWGZMRPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-KSEOMHKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CN1C2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1CO
InChIKey: JFXPALLSUMQWGK-ZRNAQANOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CN1CC2(OCCO2)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: ATWLMIAHRVJNFI-GOEBONIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 289.38, ALogP 2.26, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: YKSPNNYIWLFVCY-JQYIIUTOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccccn3)CC2)C1
InChIKey: DEVTYEWCSUXPPX-YOSAUDMPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnc3)CC2)C1
InChIKey: KUWNDUYYSZHFCP-PQNGQFLHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncc3)CC2)C1
InChIKey: HCWVPYIWVWLGPP-PQNGQFLHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ncccn3)CC2)C1
InChIKey: SAOZWMYDEMCMDX-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncn3)CC2)C1
InChIKey: YAFRFZRHFCETGN-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cncnc3)CC2)C1
InChIKey: GAKKMSMTYSFQMD-TXTKFYIRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnn3)CC2)C1
InChIKey: CZBSLXMXLJXEBP-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccnnc3)CC2)C1
InChIKey: HBTZTMSFUWNTTQ-TXTKFYIRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cnccn3)CC2)C1
InChIKey: VVCJMAZMIRREGR-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: ANPZZLAVOITWAV-TZBSWOFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: GBHFJHHZNPQVSF-XLGIIRLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JNSYLTHKBVSSSE-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 547.47, ALogP 4.25, HBA 3, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: XSWPNNVNUYUWQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12
InChIKey: YTTWCPCTWVFRJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.39, ALogP 3.51, HBA 6, HBD 1, PSA 70.71, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)ccc3c12
InChIKey: JCKIOPOXTGNOEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.39, ALogP 3.79, HBA 6, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4F)ccc3c12
InChIKey: KGJIPHQCBIDCPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.39, ALogP 3.79, HBA 6, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc5scnc5c4)ccc3c12
InChIKey: GIASGKXSWXCTBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.45, ALogP 4.25, HBA 7, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: FFHLEUXCUVULKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 335.43, ALogP 4.34, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: WMWQHLURBIIHPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.44, ALogP 4.48, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: OLUSWPXQHCOICN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.85, ALogP 4.69, HBA 5, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=c1c2sc3nccc(NC4CC4)c3c2ccn1-c1ccc(Cl)cc1
InChIKey: VBZHSXFBAXRRKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 367.86, ALogP 4.83, HBA 5, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: MUPZFNJRWTYJIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 400.3, ALogP 4.79, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): O=c1c2sc3nccc(NC4CC4)c3c2ccn1-c1ccc(Br)cc1
InChIKey: AIKMKUBZPSFYFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 412.31, ALogP 4.94, HBA 5, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COc1ccc(-n2ccc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: CNBBALBKWKNMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: DMLCANDZGIGPGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.39, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: UKPPGFGGYZRPPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.42, ALogP 3.44, HBA 7, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): COc1ccc(-n2ccc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: QIVJNIYDUQGHJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.43, ALogP 3.58, HBA 7, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: WADCFRMQUXZHQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: ZUOKDHCWCLGJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 322.39, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: CNFAEBPKUNACJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.42, ALogP 3.74, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: IZXQPAIBAFLWPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.43, ALogP 3.88, HBA 6, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3ccccc3)CC2)CC1
InChIKey: JYULPTUAHQIXEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 602.85, ALogP 4.9, HBA 6, HBD 0, PSA 64.17, QED 0.31
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: XXWFSNOROXVFAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 620.84, ALogP 5.04, HBA 6, HBD 0, PSA 64.17, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: UBUVIBVKTHGWMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 604.84, ALogP 2.65, HBA 7, HBD 0, PSA 98.31, QED 0.39
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIKey: VUBTZEVOZNXJTP-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 658.81, ALogP 3.54, HBA 7, HBD 0, PSA 98.31, QED 0.36