lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YCJDQCDOTIDSLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.45, ALogP 4.54, HBA 5, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)C)cc1
InChIKey: PIBAKCCNJIPSDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.42, ALogP 4.37, HBA 5, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UOAPHRSOMLIDOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.49
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RXWVDHALDQUGME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 5.03, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: CGRNNVQFCDLQJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.47, ALogP 4.83, HBA 5, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: UDHKODIVPIKFSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.39, ALogP 3.79, HBA 6, HBD 2, PSA 92.94, QED 0.56
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IYVRPMQBHXYLDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.78, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.62
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: HLWIAHUAIKIPCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.78, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.62
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GVMTUQKVHOPKJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.23, ALogP 4.55, HBA 5, HBD 2, PSA 80.05, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2c(C)noc2NCc2ccncc2)cc1OC
InChIKey: JYKRAJBOTRDTFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.39, ALogP 3.26, HBA 7, HBD 2, PSA 98.51, QED 0.66
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey: FYOXMWPWEHESMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.33, ALogP 5.28, HBA 5, HBD 2, PSA 80.05, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2c(C)noc2NCc2ccncc2)ccc1C(F)(F)F
InChIKey: YIPHKADDOQHJNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.37, ALogP 4.57, HBA 5, HBD 2, PSA 80.05, QED 0.67
Compound (SMILES): CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: TUAVLJUMDKFUGC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.08, ALogP 3.43, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 4049.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGRCUVJOPKKCTH-PGLCTWMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1889.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DSTSETSWKNIEJI-UAEPIRMISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1617.89
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AQWCJJKYINAYIM-QIRMFHLNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1659.92
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JFWAFYNFTBNEPH-XATDXXKLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1503.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DLWYUPDEKJPZJI-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WPFCARKDHPYKKW-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JKFWONLWKVRWQV-FGYHNYNQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1721.99
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1Cl)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PEYQPRCBINGTPU-JVUCNSHFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1771.45
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: JKORLVVUUQYYKG-UDRJPQHCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1751.04
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: NJQZYRNTYWGSOM-YRAUZQMRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1767.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCCC(N)C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DMVKXHFYPGPOPK-VNCCADGWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1743.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1Cc2ccccc2N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BSFDZORNIDYJQQ-DFIUBYNJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1763.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UAGOKIHKMPQLOZ-UAWNQZSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1840.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIKey: MSQLFXAZWBPSHR-KMDXXIMOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 629.74, ALogP 0.17, HBA 7, HBD 7, PSA 223.88, QED 0.08
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: BYVUBCIRZIXXCV-OZCJWKDYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase assessed as reduction in pNA release using chromogenic MeO-Suc-Ala-Ala-Pro-Val-pNA substrate measured over 10 mins by spectrophotometry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: PLEOQAHCVRVCDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIKey: MSQLFXAZWBPSHR-HJOGWXRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 629.74, ALogP 0.17, HBA 7, HBD 7, PSA 223.88, QED 0.08
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: JTVISWUXVOHMNE-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.51, ALogP -0.48, HBA 5, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): N=C(N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: YFCCWVIHHLHNTP-LSDHHAIUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP -0.87, HBA 5, HBD 6, PSA 177.71, QED 0.21
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIKey: VTDXGQDKFLGIOX-DLBZAZTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.54, ALogP -0.09, HBA 5, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIKey: HDLVNFUNYDOPBZ-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.51, ALogP -0.48, HBA 5, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N
InChIKey: DFCAPEGNNCDDRO-NWDGAFQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP -1.27, HBA 5, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)NCCC(=O)O
InChIKey: YQCSTHXOFOEQEB-SECBINFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 313.36, ALogP -1.17, HBA 4, HBD 5, PSA 148.61, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: SSQXWSYTLDJJAP-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.55, ALogP -5.65, HBA 10, HBD 12, PSA 339.53, QED 0.04
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: VAFBDJJOIBZLNY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.6, ALogP 3.87, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VMZOSQXXEJBANM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.58, ALogP 3.87, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2cccc(O)c2)c2ccccc2C)cc1
InChIKey: RNGREOFRUVXUQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(NS(C)(=O)=O)cc2)c2ccccc2C)cc1
InChIKey: PQPJEROWBUPCFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.66, ALogP 3.23, HBA 5, HBD 2, PSA 112.65, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c(F)c1OC
InChIKey: CPURYAJAGIXIKQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.59, ALogP 4.01, HBA 5, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1cc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)ccc1O
InChIKey: CZBMKTXTIXIBLG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 531.66, ALogP 2.47, HBA 6, HBD 3, PSA 132.88, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2C)cc1
InChIKey: GFEKNHPJUTUELP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.55, ALogP 3.86, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: JKFUGGGBTDQVRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: CFQZAVVBVBRMHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.57, ALogP 3.71, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: AKWXJPFLZICZSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.02, ALogP 4.22, HBA 5, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: REKFLECDGKGFKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 547.47, ALogP 4.33, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: GDTSNDANRACFER-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 482.6, ALogP 3.87, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VYRDCESIHZOMOR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.6, ALogP 3.58, HBA 6, HBD 1, PSA 94.17, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: AVKWJVNSLPUXOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.6, ALogP 3.87, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: MVPQFKHEJPWWGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.02, ALogP 4.22, HBA 5, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: VTDNYJIFFWGHNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.47, ALogP 4.33, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: VVBABFYURBBOQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.57, ALogP 4.59, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: WUBBQPPVGRLFAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.63, ALogP 4.18, HBA 5, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: UMTIDKLHXJJUMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RNNCBTFXWKIYKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.6, ALogP 4.84, HBA 5, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: VTIPVPBNXWHHKU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.5, ALogP 4.58, HBA 5, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: KHWMAHOPVFPANM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 507.61, ALogP 3.69, HBA 6, HBD 1, PSA 108.73, QED 0.42
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XOOUGLHMASTPQS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 566.6, ALogP 4.72, HBA 6, HBD 1, PSA 94.17, QED 0.34
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C
InChIKey: XWUDRNBSJSCNSR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.63, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QEOSRAGMSRHAJG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.63, ALogP 3.83, HBA 6, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: NMPOZAINAHKJGO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.61, ALogP 3.69, HBA 6, HBD 1, PSA 108.73, QED 0.42
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: IDAGPQBMNOSDQU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 566.6, ALogP 4.72, HBA 6, HBD 1, PSA 94.17, QED 0.34
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(C)c1
InChIKey: CQAOOHVRMUZDMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 496.63, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: SQKOKUIXPBAFPI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.05, ALogP 4.47, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C#N
InChIKey: YXPFYCFFDURBIC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 507.61, ALogP 3.69, HBA 6, HBD 1, PSA 108.73, QED 0.42
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PXPJNODBJLYKEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.6, ALogP 4.09, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MDFMAFZXRKAGSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.55, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: LZLLKQXYUHPGJX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1cccc(OC(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VXNAYBQCSXIMGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.55, ALogP 4.97, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VSKHNFVXDUFSED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PSNXBUVELTUEMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.45, ALogP 4.83, HBA 3, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BTQDIETWFYABAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.55, ALogP 5.09, HBA 3, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIKey: DUZDYKGUPKKFSB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.54, ALogP 4.21, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIKey: FERXRVRBNLVPPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: OLBUIUMBELECFX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccn2)cc1
InChIKey: OZYUREVOISPBMC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2C)cc1
InChIKey: BEYXVJNYFYLBFA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIKey: XWNWLWRJRXDQCE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.56, ALogP 6.48, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ncccc2C)cc1
InChIKey: QILNMAWCXJRWBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)nc2)cc1
InChIKey: HKXZXKAUJQUEPY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
InChIKey: NAMKLBHSYDFYSO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccs2)c1
InChIKey: GILNREMWBDGIQX-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccco2)c1
InChIKey: OBKIMSJWEBCQKF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.52, ALogP 6.07, HBA 4, HBD 1, PSA 68.9, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIKey: KZAXXZUCCUNGNL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
InChIKey: QNTSQSFJMIOVQR-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
InChIKey: OAZGGHCYFQETEG-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(C)n2)cc1
InChIKey: NXEIMMLJKNNQSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIKey: AMPYGPPEIAEMQM-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cn2)cc1
InChIKey: SFODCVREAVNNRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki < 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccnn2C)cc1
InChIKey: QCMHJYAOXMNKIV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.93, ALogP 2.89, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CCn1nccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VOFLUAZLQQRZGH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.96, ALogP 3.38, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2nccs2)c1
InChIKey: YKCDMDXQGXHXPW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cocn2)c1
InChIKey: YLFNNNXHMYFDOH-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIKey: ZDPYRQHDVDJEMD-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: PHVHNSMKCROBSA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.94, ALogP 5.96, HBA 4, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: AIUXBXGPPYWHFP-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.49, ALogP 6.33, HBA 4, HBD 1, PSA 68.65, QED 0.37