lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: VHDZXMLOJYTMRT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 372.39 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 6902.4 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 258.82 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 1510.08 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: OUQPMWIHZDHEIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.57, ALogP 5.26, HBA 6, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1
InChIKey: YEUFJLDZFAPYER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.5, ALogP 4.22, HBA 6, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3[nH]ccc3c2)n1
InChIKey: TYYAAEQUZWYPCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.51, ALogP 3.95, HBA 5, HBD 3, PSA 73.05, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIKey: VWKJPKAJNPLTDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.56, ALogP 4.69, HBA 6, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
InChIKey: KSUJCVFPHBXDGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.56, ALogP 4.69, HBA 6, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CO)c21
InChIKey: FDUARUFKVHYSKK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.43, ALogP 4.97, HBA 4, HBD 2, PSA 71.33, QED 0.46
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CO)cc21
InChIKey: IRTGIKJJCCQNIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.43, ALogP 4.97, HBA 4, HBD 2, PSA 71.33, QED 0.46
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cc(CO)ccc21
InChIKey: ZRYHHBOQEQWGCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.43, ALogP 4.97, HBA 4, HBD 2, PSA 71.33, QED 0.46
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CCO)c21
InChIKey: XJBNQDXAZQJXGI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.46, ALogP 5.01, HBA 4, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CN)c21
InChIKey: GTQZYBWHSKKQOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 451.45, ALogP 4.94, HBA 4, HBD 2, PSA 77.12, QED 0.46
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(C(=O)O)c21
InChIKey: QPBTWSQMEZASAT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.42, ALogP 5.17, HBA 4, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCO)cc21
InChIKey: FWSSDNMJFXWXQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.46, ALogP 5.01, HBA 4, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCCO)cc21
InChIKey: GPQBJOGXUGDSEF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.49, ALogP 5.4, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(C(=O)O)cc21
InChIKey: HUUMKMNDSJPGHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.42, ALogP 5.17, HBA 4, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CC(=O)O)cc21
InChIKey: IKTGSFFBLXPUDT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.44, ALogP 5.1, HBA 4, HBD 2, PSA 88.4, QED 0.42
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCC(=O)O)cc21
InChIKey: RKASVXKHTNPMRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 494.47, ALogP 5.49, HBA 4, HBD 2, PSA 88.4, QED 0.37
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(NCCC(=O)O)cc21
InChIKey: BVFNSOHLHNYADB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 509.48, ALogP 5.36, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CN3CC(C(=O)O)C3)cc21
InChIKey: BIORJDGRVOKKJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 535.52, ALogP 4.99, HBA 5, HBD 2, PSA 91.64, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CCC(=O)O)cc21
InChIKey: BVSQIYMEJCGANT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.46, ALogP 4.89, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CO)cc21
InChIKey: RUZAXAPUUTWBTF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.42, ALogP 4.36, HBA 5, HBD 2, PSA 84.22, QED 0.48
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 920.45 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1
InChIKey: IXNIZEHCTFOTJA-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 3845.92 nM (pChEMBL 5.420000076293945)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIKey: CHYPUQGSRVSROE-CJLVFECKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.95, ALogP 4.92, HBA 4, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIKey: WYNNRFFVUFYBQG-YHLMHSEJSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.49, ALogP 4.4, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIKey: PZTXWDSPNDLOOI-LTGZKZEYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.95, ALogP 4.92, HBA 4, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NC3CC3)c2)o1
InChIKey: AZCMGIZOUJMZKI-XDHOZWIPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.4, ALogP 4.47, HBA 3, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCCO)c2)o1
InChIKey: RUGJASFMGVWDAX-CPNJWEJPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.87, ALogP 4.2, HBA 4, HBD 3, PSA 91.57, QED 0.41
Compound (SMILES): CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIKey: KGBPLKOPSFDBOX-CJLVFECKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.95, ALogP 4.87, HBA 4, HBD 1, PSA 65.79, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)N3CCCNCC3)c2)o1
InChIKey: IRPPYJZDFMMBBV-RCCKNPSSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.92, ALogP 4.53, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CN1CCCN(C(=O)c2cncc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)n2)CC1
InChIKey: UGKGADDXINSGDU-LDADJPATSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.93, ALogP 3.66, HBA 6, HBD 1, PSA 91.57, QED 0.6
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Cl)c(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIKey: KBYVWOCCWQCSGX-HMMYKYKNSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.39, ALogP 5.52, HBA 4, HBD 1, PSA 65.79, QED 0.49
Compound (SMILES): CN1CCCN(C(=O)c2ccc(F)c(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIKey: INVWNQRXSPFOJI-HMMYKYKNSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.94, ALogP 5.01, HBA 4, HBD 1, PSA 65.79, QED 0.54
Compound (SMILES): CC(=C1C(=O)Nc2ccc(Cl)cc21)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIKey: VJWOOBJEGKYLAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.98, ALogP 5.26, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CCC(=C1C(=O)Nc2ccc(Cl)cc21)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIKey: BZJVKWLOCYVMBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490, ALogP 5.65, HBA 4, HBD 1, PSA 65.79, QED 0.48
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Mus musculus
UniProt: P43404
Assay: Inhibition of Tel-fused ZAP70 in mouse BA/F3 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Mus musculus
UniProt: P43404
Assay: Inhibition of Tel-fused ZAP70 in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2)cc(N2CCN(C)CC2)c1
InChIKey: IBCNIGDAKZQAFQ-CEUNXORHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.65, ALogP 5.56, HBA 5, HBD 4, PSA 92.5, QED 0.24
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Mus musculus
UniProt: P43404
Assay: Inhibition of Tel-fused ZAP70 in mouse BA/F3 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: AYEUXZLSMOOOKC-QRQIAZFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.6, ALogP 6.48, HBA 5, HBD 5, PSA 109.49, QED 0.17
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCN(CCO)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: ROGVCVXQLSVUBO-CEUNXORHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 616.64, ALogP 5.64, HBA 6, HBD 5, PSA 112.73, QED 0.16
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c1
InChIKey: QTGGPQXZCLZMSN-VQNDASPWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 728.82, ALogP 6.35, HBA 7, HBD 5, PSA 124.84, QED 0.11
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Mus musculus
UniProt: P43404
Assay: Inhibition of Tel-fused ZAP70 in mouse BA/F3 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): O=c1sn(-c2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: VDFKKKDWEPXCEL-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.33, ALogP 2.25, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=c1sn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: AXKJHYNKEKWALS-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.77, ALogP 2.9, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): COc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: DLSBJENANWWBDZ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.36, ALogP 2.26, HBA 6, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): O=c1sn(-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GFUQZQXDEYBRDC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 371.22, ALogP 3.55, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccc(F)cc1
InChIKey: LALWIWMPVDDDKI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 370.33, ALogP 3.27, HBA 5, HBD 0, PSA 44, QED 0.66
Compound (SMILES): Cc1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1
InChIKey: KLGBTQPQPRNKNG-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=c1sn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(F)cc1
InChIKey: XWJFVSPYHJYTNK-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.77, ALogP 2.9, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(Cn2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: MDNJRKBEKQZSRZ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.38, ALogP 2.62, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: FKTXSHMMTSDZRV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 298.37, ALogP 2.42, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=c1sn(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: DQZXYBWDQNXAPY-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 284.34, ALogP 2.11, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=c1sn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
InChIKey: ZZHUMSXDDHWBPE-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.79, ALogP 2.76, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): COc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: VBJDJPKPXKALEW-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.37, ALogP 2.12, HBA 6, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)oc2c1
InChIKey: JUFYXGLEONTECM-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc12
InChIKey: LBKVVYLADFVUQO-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: BBHKUNBVRUJLON-KLJHTQCXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.7, ALogP 5.51, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4o3)c2)n1
InChIKey: GITXCHGAXFCMKG-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 570.09, ALogP 5.55, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: MPYMLMWPLLVIIO-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as recruitment of biotinylated SRC-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.58, ALogP 6.44, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): O=c1sn(-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccc1
InChIKey: IZKCQXJLQBPUNV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 353.23, ALogP 3.42, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): O=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1
InChIKey: CXGIIFFBMVURCH-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.34, ALogP 3.13, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1
InChIKey: JEMSHKRHHJXNHI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 298.37, ALogP 2.42, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=c1sn(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIKey: IFFKJGLKNINIKU-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.79, ALogP 2.76, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(Cn2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: RNUOODCFIXBGHO-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 312.39, ALogP 2.48, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: JVNMXRKCKDZMAA-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 332.81, ALogP 3.07, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: MZCDQEVWVHEYEQ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 312.39, ALogP 2.73, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIKey: CATUBTPCKVYYOC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 332.81, ALogP 3.07, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3cccc(C)c3)c2=O)cc1
InChIKey: BJERQIKZLIQVSI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 2.73, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: QZBXDJFRINFQCJ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.26, ALogP 3.72, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): CCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: VHXBVJMLANNYMC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 2.06, HBA 5, HBD 0, PSA 44, QED 0.84
Compound (SMILES): CCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: CKEHQTNPVODVAK-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.29, ALogP 1.28, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): Cc1ccc(-n2sc(=O)n(C)c2=O)cc1
InChIKey: SRQDFJWUQYCRNM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.27, ALogP 0.91, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CCn1sc(=O)n(C)c1=O
InChIKey: SGOLRZJAANHLDV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 160.2, ALogP -0.37, HBA 5, HBD 0, PSA 44, QED 0.56
Compound (SMILES): CCCCn1sc(=O)n(C)c1=O
InChIKey: APMGNFNFIZKFSR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.25, ALogP 0.41, HBA 5, HBD 0, PSA 44, QED 0.69
Compound (SMILES): Cn1c(=O)sn(C(C)(C)C)c1=O
InChIKey: WLDZWLWKJWILBS-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 188.25, ALogP 0.36, HBA 5, HBD 0, PSA 44, QED 0.59
Compound (SMILES): CCCCn1c(=O)sn(-c2ccc(C)cc2)c1=O
InChIKey: YIFYVSULKGSGIO-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 264.35, ALogP 2.17, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): CCCCn1sc(=O)n(CCCC)c1=O
InChIKey: WXPYTMMRDMUNOR-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.33, ALogP 1.67, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(-n2sc(=O)n(CC(C)C)c2=O)cc1
InChIKey: IACMHIFUPUNCFT-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 264.35, ALogP 2.03, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): CCn1sc(=O)n(CC(C)C)c1=O
InChIKey: VZDGBSZWEXTQQP-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 202.28, ALogP 0.75, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CCCCn1sc(=O)n(CC(C)C)c1=O
InChIKey: COMZYCZSGCIUBD-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 230.33, ALogP 1.53, HBA 5, HBD 0, PSA 44, QED 0.77
Compound (SMILES): CCn1sc(=O)n(CCOC)c1=O
InChIKey: NCTIMJFWDQCLDW-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 204.25, ALogP -0.26, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1ccc(CN2C(=O)CN(c3ccc(C)cc3)C2=O)cc1
InChIKey: YBVROEKWFAYNLQ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.27, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccc(C2=CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: PLQCDKKQKRJJDK-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (FIG. 1) was originally identified as a potential inhibitor of RGS8 and RGS16 in a polyplex high throughput screen to identify inhibitors of the RGS-Gα interaction [4]. This activity was confirmed by analyzing the effect of CCG-50014 on several different RGS proteins with freshly reordered compound using multiplexed FCPIA. CCG-50014 fully inhibited several different RGS proteins including RGS4, 8, 16, and 19, but did not have activity on RGS7 or a mutated form of RGS4 that lacks cysteine residues.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1OC
InChIKey: BYOSHWCTEYOKIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.32, ALogP 3.56, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TEV assessed as beta arrestin translocation after 5 hrs by beta lactamase reporter gene assay
Measurement: EC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 537.43, ALogP 1.73, HBA 10, HBD 8, PSA 238.99, QED 0.13
Compound (SMILES): Cn1nc2nc3c(c(N)c2c1C#N)CCCC3
InChIKey: NBUJCQAOSFFRTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 227.27, ALogP 1.3, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cn1nc(C#N)c2c(N)c3c(nc21)CCCC3
InChIKey: CGKXGJMAXAJZKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 227.27, ALogP 1.3, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cn1nc2nc3c(c(N)c2c1C(N)=O)CCCC3
InChIKey: ASCKNMABNCOUMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 245.29, ALogP 0.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): Cn1nc(C(N)=O)c2c(NCCCCCCOc3ccccc3)c3c(nc21)CCCC3
InChIKey: RUJVXQCLRQRNOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 4, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3cc12)CCCC4
InChIKey: HAYPUYGNEIACAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.36, ALogP 1.94, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3c(-c3ccccc3)c12)CCCC4
InChIKey: PZSHLPQCHOCYHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.46, ALogP 3.6, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): Cc1sc2c(C)c(C(=O)O)sc2c1Br
InChIKey: TYOQAEKLFBRHNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.19, ALogP 4.04, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)c(Br)sc12
InChIKey: ZMSQXGXARJMLEI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 356.06, ALogP 4.49, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F
InChIKey: YOUZNJOVMICQRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 410.03, ALogP 5.2, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)c1sc2c(Br)c(Br)sc2c1O
InChIKey: CCFHQQFXVCRZQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.03, ALogP 3.89, HBA 4, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)c1sc2c(Br)csc2c1Cl
InChIKey: VQALBFAWFNPYAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.58, ALogP 4.08, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C#Cc1csc2c(C)c(C(=O)O)sc12
InChIKey: HJKVOFGWCNNLEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 222.29, ALogP 2.95, HBA 3, HBD 1, PSA 37.3, QED 0.75