lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1OC
InChIKey: JCRUDZQKFNCMNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.53, ALogP 3.49, HBA 7, HBD 2, PSA 75.72, QED 0.63
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIKey: BRZAMYHFZBUAQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.54, ALogP 3.75, HBA 6, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIKey: BWEHDKHJYXMOIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 448.55, ALogP 3.67, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: DRTUFTYYMVYVAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.5, ALogP 3.83, HBA 6, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Nc1ccccc1N1CCNCC1
InChIKey: PFWHVRQPBHYFNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.54, ALogP 3.72, HBA 6, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1nc(-c2ccc3c(c2)CCO3)cs1
InChIKey: IAGDLLJNXRKNTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.51, ALogP 3.41, HBA 6, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: BIXJAPFHJDNHHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.42, ALogP 2.73, HBA 7, HBD 2, PSA 88.86, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccccc2)n1
InChIKey: FTYPTPGIIWETQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.47, ALogP 3.47, HBA 5, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1
InChIKey: YXFATDKXNYDLAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.5, ALogP 3.48, HBA 6, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIKey: ALHRGDKXPLURKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.48, ALogP 3.2, HBA 7, HBD 2, PSA 75.72, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1
InChIKey: KDNIZIUZWWCUAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.54, ALogP 3.63, HBA 7, HBD 2, PSA 75.72, QED 0.65
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 recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.57, ALogP 5.26, HBA 6, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1
InChIKey: ZOFRJDJCYYYZFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.54, ALogP 3.54, HBA 6, HBD 2, PSA 60.5, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1
InChIKey: LKPXEHJKFNZHQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.57, ALogP 3.53, HBA 6, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc[nH]c2)n1
InChIKey: GPWJKVHNRZOLKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.45, ALogP 2.8, HBA 5, HBD 3, PSA 73.05, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc[nH]2)n1
InChIKey: ZKCVRCSUKUWOBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.45, ALogP 2.8, HBA 5, HBD 3, PSA 73.05, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccsc2)n1
InChIKey: FTFZFWKRKVYVER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.5, ALogP 3.53, HBA 6, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cccs2)n1
InChIKey: HNSQYHZQAVDPGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.5, ALogP 3.53, HBA 6, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(-c3cccs3)s2)n1
InChIKey: QYEQPTLCAKOQRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.63, ALogP 5.26, HBA 7, HBD 2, PSA 57.26, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(-c3ccccc3)s2)n1
InChIKey: LPCLJEBTYGLTNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.6, ALogP 5.2, HBA 6, HBD 2, PSA 57.26, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc[nH]n2)n1
InChIKey: XKCVTPJGJTWTHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.44, ALogP 2.2, HBA 6, HBD 3, PSA 85.94, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cn[nH]c2)n1
InChIKey: XUUCJKFSSKKMFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.44, ALogP 2.2, HBA 6, HBD 3, PSA 85.94, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccncc2)n1
InChIKey: WSSWFGHHNASFDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.46, ALogP 2.87, HBA 6, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cccnc2)n1
InChIKey: HOLCALZMYQNWHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.46, ALogP 2.87, HBA 6, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cn1
InChIKey: KUCMDULQRKIFIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.47, ALogP 2.74, HBA 7, HBD 2, PSA 93.94, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cncnc2)n1
InChIKey: BNYVVLJMRJTMFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.45, ALogP 2.26, HBA 7, HBD 2, PSA 83.04, QED 0.74
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 recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.56, ALogP 4.69, HBA 6, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2csc3ccccc23)n1
InChIKey: LMSQAXLXANNPDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.56, ALogP 4.69, HBA 6, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1
InChIKey: LBGDSTFVJVZORQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.5, ALogP 3.2, HBA 5, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC#Cc1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIKey: OOPCIBFGSURVOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.43, ALogP 2.18, HBA 5, HBD 2, PSA 57.26, QED 0.85
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.42, ALogP 4.36, HBA 5, HBD 2, PSA 84.22, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: FIMLBDPZXBRGDH-LFIBNONCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.33, ALogP 4.14, HBA 3, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIKey: BXARPOFIKWMNCB-OQKWZONESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.5, ALogP 4.26, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 41.98 nM (pChEMBL 7.380000114440918)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 629.51 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): COc1ccc(C2SC(C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)c(OC)c1
InChIKey: IXZMWUJHEACFEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 423.54, ALogP 4.67, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(-c2ccccc2)cc1
InChIKey: URLAQSXTWBIKJV-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 439.58, ALogP 6.32, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)cc1
InChIKey: YCDTUVXQERDUSC-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.61, ALogP 6.33, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1cccc(-c2ccc([C@H]3S[C@@H](C)C(=O)Nc4c3c(C)nn4-c3ccccc3C)cc2)c1
InChIKey: SAXWFXYWWMYNPI-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.61, ALogP 6.33, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc([C@H]3S[C@@H](C)C(=O)Nc4c3c(C)nn4-c3ccccc3C)cc2)cc1
InChIKey: BZHNYZYYBTVVSB-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.61, ALogP 6.33, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCOc1cccc(-c2ccc([C@H]3S[C@@H](C)C(=O)Nc4c3c(C)nn4-c3ccccc3C)cc2)c1
InChIKey: XKKBLDVDKBZTQT-CCLHPLFOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 483.64, ALogP 6.72, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIKey: UEWGFLIZGFHVFE-ODLFYWEKSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.4, ALogP 4.21, HBA 3, HBD 4, PSA 86.02, QED 0.53
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: GCXZQGNQRVSIJD-HAHDFKILSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.47, ALogP 5.5, HBA 3, HBD 4, PSA 86.02, QED 0.32
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Mus musculus
UniProt: Q78DX7
Assay: Inhibition of Tel-fused ROS in mouse BA/F3 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Mus musculus
UniProt: Q78DX7
Assay: Inhibition of Tel-fused ROS in mouse BA/F3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Mus musculus
UniProt: Q78DX7
Assay: Inhibition of Tel-fused ROS 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): CN1CCN(c2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc2C(F)(F)F)CC1
InChIKey: OFRVOUXNNFZCAX-ITYLOYPMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.64, ALogP 5.64, HBA 6, HBD 5, PSA 112.73, QED 0.16
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIKey: ONEJSVZJYWOQBN-YVLHZVERSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.83, HBA 3, HBD 4, PSA 82.94, QED 0.44
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1
InChIKey: AYOQLZRIQOKDAI-NTFVMDSBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 582.59, ALogP 7.03, HBA 6, HBD 3, PSA 92.98, QED 0.19
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C#N)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: YNADGIAXXBCSQT-MWLSYYOVSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 611.63, ALogP 6.15, HBA 6, HBD 4, PSA 116.29, QED 0.19
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Mus musculus
UniProt: Q78DX7
Assay: Inhibition of Tel-fused ROS 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: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 728.82, ALogP 6.35, HBA 7, HBD 5, PSA 124.84, QED 0.11
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)O
InChIKey: LGVBHZJPCVEXMU-VEILYXNESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 658.68, ALogP 6.59, HBA 6, HBD 5, PSA 129.8, QED 0.14
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)NCCCN(C)C
InChIKey: YUXINZAJBCZCCX-SNCSUOKWSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 742.85, ALogP 6.57, HBA 7, HBD 5, PSA 124.84, QED 0.09
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Mus musculus
UniProt: Q78DX7
Assay: Inhibition of Tel-fused ROS in mouse BA/F3 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: KSUYDMYYPQIEMM-QRVIBDJDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.51, ALogP 7.22, HBA 3, HBD 5, PSA 98.05, QED 0.18
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 G595R 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 = 320 nM (pChEMBL 6.5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.37, ALogP 2.12, HBA 6, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): Clc1ccc2c(NCCNCc3ccc(-c4ccc(-c5ccc(CNCCNc6ccnc7cc(Cl)ccc67)cc5)s4)cc3)ccnc2c1.O=C(O)C(F)(F)F
InChIKey: LCCSPTIWRYBDAU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 703.74, ALogP 9.89, HBA 7, HBD 4, PSA 73.9, QED 0.08
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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(-c2ccco2)cc1
InChIKey: VVLPWLMXSGZKEJ-GAJHUEQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.55, ALogP 5.91, HBA 5, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(-c2ccoc2)cc1
InChIKey: VYINXJZAAMDSCZ-GAJHUEQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.55, ALogP 5.91, HBA 5, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(-c2cccs2)cc1
InChIKey: ZYEBVDPZHZJKPH-GAJHUEQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.61, ALogP 6.38, HBA 5, HBD 1, PSA 46.92, QED 0.4