lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccccc3)cc2o1
InChIKey: XNBSXZPUCHTGOH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 494.56, ALogP 4.9, HBA 8, HBD 4, PSA 135.92, QED 0.27
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccc(F)cc3)cc2o1
InChIKey: VLVHQBFVVDATII-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.52, ALogP 5.14, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: QHJAGBLQKDHNBD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 572.65, ALogP 4.08, HBA 10, HBD 4, PSA 170.06, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: XKXYRXXCVLIHQY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 3, PSA 123.89, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3c(Cl)cn4CCC(=O)O)no2)cc1Cl
InChIKey: YHRPPRVBABKUAH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.32, ALogP 5.93, HBA 6, HBD 1, PSA 90.38, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: KVYGLOPNGDNBCD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.85, ALogP 5.13, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(C(=O)O)cnc3o2)cc1Cl
InChIKey: GIPLGGPOGWHPSQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.74, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CC(=O)O)cnc3o2)cc1Cl
InChIKey: OSXZZGVSHYOKTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 3.96, HBA 5, HBD 1, PSA 85.45, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCC(=O)O)cnc3o2)cc1Cl
InChIKey: VPQCOTNQPANAJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.8, ALogP 4.35, HBA 5, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCC(=O)O)cnc3o2)cc1Cl
InChIKey: JZPZJFJDBMHNLH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.82, ALogP 4.74, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: HPVBLXVXTCFNHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.88, ALogP 5.52, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): CC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: IBHMMTJLOXVVIE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.87, ALogP 4.91, HBA 6, HBD 1, PSA 98.34, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIKey: UGRYYIZYUVXYOF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.88, HBA 5, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIKey: KDPNCIKLTGSTOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.42, ALogP 5.28, HBA 6, HBD 1, PSA 98.34, QED 0.45
Compound (SMILES): O=C(O)CCCCCc1cnc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: NDSQKIQQCVKFGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 6.76, HBA 4, HBD 1, PSA 76.22, QED 0.3
Compound (SMILES): O=C(O)CCCCCc1cnc2oc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)nc2c1
InChIKey: RCBLRDYHKFVCHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 6.82, HBA 5, HBD 1, PSA 76.22, QED 0.29
Compound (SMILES): O=C(O)CCCCCc1cnc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: KHCLQBHPURUBGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 7.23, HBA 4, HBD 1, PSA 63.08, QED 0.28
Compound (SMILES): O=C(O)CCCCCc1ccn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: PQYSSMAVSNAZEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.48, ALogP 6.87, HBA 3, HBD 1, PSA 54.6, QED 0.3
Compound (SMILES): O=C(O)CCCCCc1ccn2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: BKTPFRJQIFQRSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.46, ALogP 6.27, HBA 4, HBD 1, PSA 67.49, QED 0.32
Compound (SMILES): O=C(O)CCCCCc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1
InChIKey: ZQIMYVVBIPAWDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 7.71, HBA 1, HBD 2, PSA 53.09, QED 0.27
Compound (SMILES): O=C(O)CCCCCc1cn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2s1
InChIKey: BPQYCMAYHJMHPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 6.94, HBA 4, HBD 1, PSA 54.6, QED 0.29
Compound (SMILES): O=C(O)CCCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: ZUGDFYWLLOUSMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.46, ALogP 7.37, HBA 3, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIKey: UPJCYXIOWHZRLU-GQCTYLIASA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 292.34, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ALLFOBCVMVMHJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
InChIKey: JKYJOELEQGFEIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.54, ALogP 4.12, HBA 7, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1
InChIKey: LVNSLWQSIRXKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 95.71 nM (pChEMBL 7.019999980926514)
Descriptors: MW 513.6, ALogP 5.05, HBA 7, HBD 2, PSA 102.93, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: MYGPUCMHVBVSTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 60.31 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.57, ALogP 3.89, HBA 8, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.43
Compound (SMILES): O=C(O)CNCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: JPUUPOWQVFXSDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.45, ALogP 5.79, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): CN(CCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1)CC(=O)O
InChIKey: KEYBAODRPHQWCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.48, ALogP 6.13, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): O=C(O)CCNCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: PAWCQPGPSSLSAG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.45, ALogP 5.79, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): O=C(O)C1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: SPGFBRLBSZNQHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.46, ALogP 6.48, HBA 4, HBD 1, PSA 66.57, QED 0.37
Compound (SMILES): O=C(O)CC1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: JPYUAFQCGUZORV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.49, ALogP 6.87, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): O=C(O)CN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: NPUWSRSKCVFDEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.49, ALogP 6.44, HBA 4, HBD 1, PSA 66.57, QED 0.36
Compound (SMILES): O=C(O)CCN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: CFXYMBDVVDLAAV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.51, ALogP 6.83, HBA 4, HBD 1, PSA 66.57, QED 0.32
Compound (SMILES): O=C(O)CN1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: ZJMJEMNDNHMRBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.47, ALogP 5.39, HBA 5, HBD 1, PSA 69.81, QED 0.41
Compound (SMILES): O=C(O)C1CCN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: FIJSVZDIXHXLDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.51, ALogP 6.52, HBA 4, HBD 1, PSA 66.57, QED 0.33
Compound (SMILES): O=C(O)C1CCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: ALKIJLGJRSRYHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.54, ALogP 6.91, HBA 4, HBD 1, PSA 66.57, QED 0.29
Compound (SMILES): O=C(O)C1CCCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: UTSFXNDJQVCMNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 508.54, ALogP 6.91, HBA 4, HBD 1, PSA 66.57, QED 0.29
Compound (SMILES): O=C(O)C1CN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: NBZBURQBPBZQBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.41, ALogP 5.7, HBA 4, HBD 1, PSA 66.57, QED 0.44
Compound (SMILES): O=C(O)C1CN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: UOUDCIVZTBZFPO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.46, ALogP 5.74, HBA 4, HBD 1, PSA 66.57, QED 0.39
Compound (SMILES): O=C(O)C1CN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: HCARWJSMYJDNRX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.49, ALogP 6.13, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: JLDJARVXWQALBQ-VEYUFSJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as electric field-stimulated response
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 552.72, ALogP 0.91, HBA 6, HBD 6, PSA 182.43, QED 0.16
Compound (SMILES): NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1
InChIKey: GRIWUEMXZJIXMP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1
InChIKey: ABXVUGZVUCYNCO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1
InChIKey: JBTAEEKPONTXSL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.47, ALogP 4.11, HBA 4, HBD 2, PSA 86.41, QED 0.56
Compound (SMILES): CN1C/C=C/COCC2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: LNYUDKNXQXNIDZ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: POMYHNIMGZPDRA-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 5.23, HBA 5, HBD 1, PSA 45.98, QED 0.41
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: GHBIFDBGDNHWRO-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.44, ALogP 4.93, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CN1C/C=C/CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: GILWXCHDCXNXEJ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.46, ALogP 4.05, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CN1C/C=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QYHOUFKSRXQWPG-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): C1=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: TWRIPCVWWMPBCA-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NAMNDYOCPPYNFK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.43, ALogP 4, HBA 6, HBD 1, PSA 63.42, QED 0.61
Compound (SMILES): C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: RADMAAOUVWABJD-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: OEOVBBKVSXNPSX-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.6, ALogP 5.4, HBA 7, HBD 1, PSA 64.44, QED 0.39
Compound (SMILES): Cc1cnc2nc1-c1ccc3ccn(c3c1)C/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: LMRBJOUAEXZHHL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 495.63, ALogP 5.71, HBA 7, HBD 1, PSA 64.44, QED 0.37
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIKey: UDJDOFKOOAFZRH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 4.36, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIKey: OXTDGTVIBFENNG-DAFODLJHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 473.58, ALogP 4.61, HBA 8, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: DWMYQJBUFRLTQG-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.6, ALogP 4.92, HBA 8, HBD 1, PSA 81.63, QED 0.52
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: RVBGHTGHDLQSCG-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.59, ALogP 4.47, HBA 8, HBD 1, PSA 75.89, QED 0.55
Compound (SMILES): CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: SWWXXPBMWZJWOL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.66, ALogP 4.94, HBA 8, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2
InChIKey: CTVGUZZYYBOQJM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.51, ALogP 4.02, HBA 8, HBD 1, PSA 81.88, QED 0.49
Compound (SMILES): Cc1cc(SC(CC2CC2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MQWQMHPKGLTROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 861.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 507.6, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: TZFKQLSFWPNBEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.62, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): Cc1cc(SC(Cc2c(Cl)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: OMTXFQXTLSQCDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.52, ALogP 9.29, HBA 5, HBD 1, PSA 59.42, QED 0.19
Compound (SMILES): Cc1cc(SC(Cc2ccc(F)cc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UDYJBTDOLSXTBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)ccc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MFOHCQKSWDSUDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: VRQBNZLPOKTLAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.6, ALogP 8.4, HBA 5, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): Cc1cc(SC(Cc2c(F)c(F)c(F)c(F)c2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: QAYIVENIKDHQKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.58, ALogP 8.68, HBA 5, HBD 1, PSA 59.42, QED 0.09
Compound (SMILES): Cc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: CRHWCJFQSNFQMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.73, ALogP 9.65, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cccc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZLIUZMRTTZRXTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.69, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.17
Compound (SMILES): Cc1cc(SC(Cc2c3ccccc3cc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: PTSQRTVXWMJAOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.75, ALogP 10.29, HBA 5, HBD 1, PSA 59.42, QED 0.13
Compound (SMILES): Cc1cc(SC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C(c2ccccc2)c2ccccc2)ccc1OCC(=O)O
InChIKey: PDWRXBMAHCWIFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.73, ALogP 9.57, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): CCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: ZFXIEQFQUDNRDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 481.56, ALogP 7.15, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: NSJOUOFECXFWLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.59, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: JYVHKHHKUPLYOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 432.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 509.62, ALogP 7.93, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1cc(SC(CC(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XSSCXIKATZTDKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 591.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.62, ALogP 7.79, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIKey: IPKRPPJQWDGNHK-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2
InChIKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.58, ALogP 4.49, HBA 8, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC/1
InChIKey: HXETYVYQZULBML-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1
InChIKey: HJLQTCJLJAJRFH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1
InChIKey: NVQBQWBWTJVBDD-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as decrease in formation of 4-hydroxytolbutamide from tolbutamide substrate after 60 mins by LC-MS/MS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1
InChIKey: KJPADGVBRUXDGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1
InChIKey: SZKMNTJJJQIEAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 323.44, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1
InChIKey: GCZKQSXITDZRGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: WXYGKEYRLBEHNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 275.39, ALogP 2.93, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: QVOZSXPZQUDNCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.5, ALogP 4.49, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COC1OC2(CCN(CCc3ccccc3)C2)c2ccccc21
InChIKey: NFJZXOGXNFLZDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 3.51, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21
InChIKey: FYTIWXPCVXQIHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 337.46, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: LIJLWEYHDGHOCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 261.37, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: PVYPOQGJHDQGBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 317.47, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COC1OC2(CCN(CCCCn3ccnc3)C2)c2ccccc21
InChIKey: VXHNMCCMEHPVPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 2.94, HBA 5, HBD 0, PSA 39.52, QED 0.76
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: UESQXYVCMWWENY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COc1cccc(OC)c1C(=O)NCB(O)O
InChIKey: SXURQNHWSSEFLG-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Binding affinity to Actinomadura sp. R39 PBP
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 239.04
Compound (SMILES): O=C(NCB(O)O)c1ccccc1Cl
InChIKey: LXIUYRUEMMFAQV-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Binding affinity to Actinomadura sp. R39 PBP
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 213.43
Compound (SMILES): O=C(NCB(O)O)c1ccccc1[N+](=O)[O-]
InChIKey: JVDXOQKTWCZCLC-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Binding affinity to Actinomadura sp. R39 PBP
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 223.98
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: ZNCBRIJRDWKHRF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br
InChIKey: GBGXQVBPMITOOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 466.32, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1F
InChIKey: LHGFALDPWSWDGB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 405.41, ALogP 4.2, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N
InChIKey: KHTIODAPQBJHNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.43, ALogP 3.93, HBA 4, HBD 1, PSA 81.4, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: MDSBUPLTPOVKDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.42, ALogP 5.08, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RVSMHOADONLESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.42, ALogP 3.97, HBA 5, HBD 1, PSA 100.75, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1
InChIKey: HREWKBJAZORBQC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 427.49, ALogP 4.94, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIKey: UJYRFOYKBGFQSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.52, ALogP 3.46, HBA 5, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C
InChIKey: YRIRMNRRNPZVBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 401.45, ALogP 4.37, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FTZYFZHLBCFUHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66