lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: HIVRIAMFVGJSGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: PDUJWTVHHXPQBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.79, ALogP 3.9, HBA 5, HBD 2, PSA 80.05, QED 0.73
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: FVAVGHXTOCNEKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.79, ALogP 3.9, HBA 5, HBD 2, PSA 80.05, QED 0.73
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YCJDQCDOTIDSLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1840.13
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(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: CUYVVUGLFUIZAZ-YYRKZZGWSA-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 739.03, ALogP 9.06, HBA 9, HBD 3, PSA 127.21, QED 0.19
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: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.2
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHOK1 cells receptor assessed as inhibition intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.56, ALogP 6.48, HBA 3, HBD 1, PSA 55.76, QED 0.38
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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(-c2cscn2)c1
InChIKey: AMPYGPPEIAEMQM-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 = 346 nM (pChEMBL 6.460000038146973)
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(-c2nccs2)c1
InChIKey: YKCDMDXQGXHXPW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 979 nM (pChEMBL 6.010000228881836)
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 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 = 483 nM (pChEMBL 6.320000171661377)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
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 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.49, ALogP 6.33, HBA 4, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIKey: GYZNATQOXOBZSD-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.58, ALogP 6.13, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: JUWZDSPINIDMLW-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 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 487.52, ALogP 6.58, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCCCNC(=O)CC[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)NC1=O
InChIKey: RDOFKMDVEDQFIJ-WQSAXVMWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1698.96
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.14, ALogP 3.71, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): Cc1cnc(-c2ccccc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QFZLLDMULSULLN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.54, ALogP 4.86, HBA 5, HBD 1, PSA 75.55, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: PRKXZISKHHPILQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: CEZQCSLTMJJXSS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VAXBUDASTPYURF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.62, ALogP 5.99, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YYSQBOCFMKFZAV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: GLJDOZSNOHZJFG-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): COc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: OUUVNVUJVNTOHQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.56, ALogP 4.87, HBA 6, HBD 1, PSA 84.78, QED 0.43
Compound (SMILES): CC(=O)c1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FDRDRHHYFPKVJS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.57, ALogP 5.06, HBA 6, HBD 1, PSA 92.62, QED 0.32
Compound (SMILES): Cc1cnc(-c2ccc(F)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZJRKXDLXAHFGLW-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.53, ALogP 5, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccc(Cl)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FOAUKKBPDSSNHX-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): Cc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: GLYPZQJNVATZPQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCOc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: VFJSMSWYOCOPEN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): Cc1cnc(-c2cccc(Cl)c2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: TUWNDYSPVJIUPH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): CCc1ccc(-c2nccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: BESRZLMEODTHCH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.56, ALogP 5.12, HBA 5, HBD 1, PSA 75.55, QED 0.44
Compound (SMILES): CCc1ccc(-c2ncc(F)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FNNZTVNFLDAFQT-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.55, ALogP 5.25, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1ccc(-c2ncc(CC)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: NVYFLRDURLXFRQ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.62, ALogP 5.68, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc(C)cc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: VWFWVFILCXWTPJ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: NDSVGELSLGUYIY-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.55, ALogP 5.12, HBA 6, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)sc1C
InChIKey: INSJDULTKROYCO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.55, ALogP 5.17, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
InChIKey: VZQYLUXYBCRPJQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 98.61, QED 0.33
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: BPSPMBKTTWGBIA-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.55, ALogP 4.96, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O=c1c2ccccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VNYFQXUDSXOXNV-HKUMRIAESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 7043 nM (pChEMBL 5.150000095367432)
Descriptors: MW 517.21, ALogP -0.04, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PWMTWCIWTNGYAD-HKUMRIAESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human cloned P2Y6 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.2, ALogP 0.1, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OIBMBKVCJFCFMA-HKUMRIAESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 551.66, ALogP 0.62, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(F)c(F)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UVFKSFDIWKHRJL-HKUMRIAESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.19, ALogP 0.24, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): CSc1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: PIOIJNXBHLURIU-BPGGGUHBSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.3, ALogP 0.82, HBA 12, HBD 6, PSA 231.51, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-NCOIDOBVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4ccccc4C(=O)O)c3O)[C@@H](C)CC[C@]12C
InChIKey: PXYOTUPOITWOPU-JWNPUDRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis
Measurement: Ki = 0.0585 nM (pChEMBL 10.229999542236328)
Descriptors: MW 466.64, ALogP 7.29, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: CIAGCYTVMPWBBD-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 4121 nM (pChEMBL 5.380000114440918)
Descriptors: MW 507.24, ALogP 0.8, HBA 11, HBD 6, PSA 222.4, QED 0.27
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIKey: NZDFJQYCJSIIQR-FOBYXSAKSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 4233 nM (pChEMBL 5.369999885559082)
Descriptors: MW 559.68, ALogP 1.59, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(C(F)(F)F)ccc3s2)[C@H](O)[C@@H]1O
InChIKey: JWOOVSDBHPDOSN-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.24, ALogP 1.82, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RYFSQVRNVFCETF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 446.46, ALogP 2.22, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O
InChIKey: OTYPWJTWIVTSCQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 460.49, ALogP 2.61, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZVQXOBXYAOIXSK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.56, ALogP 3.45, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NRIFANAMCHKQRL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 474.52, ALogP 2.86, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(NC(=O)OC(C)(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CLZKGFRECSRANT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 547.57, ALogP 2.48, HBA 8, HBD 4, PSA 164.82, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NOXUFSHDRYQLKO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 515.57, ALogP 2.2, HBA 7, HBD 4, PSA 138.52, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 529.6, ALogP 2.55, HBA 7, HBD 3, PSA 129.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FLELGRFHQSJQFR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 557.65, ALogP 3.32, HBA 7, HBD 3, PSA 129.73, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: JAJGEGVZSPWXRV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 599.69, ALogP 3.1, HBA 8, HBD 3, PSA 138.96, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZRAQZYQKZITEAG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 593.66, ALogP 1.88, HBA 8, HBD 3, PSA 163.87, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 599.69, ALogP 3.49, HBA 7, HBD 3, PSA 146.8, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 615.69, ALogP 3.85, HBA 8, HBD 3, PSA 156.03, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QQRACKPWBYRJJI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 530.59, ALogP 1.2, HBA 8, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: MCRBDLJEZXPESB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 554.61, ALogP 1.21, HBA 8, HBD 3, PSA 132.97, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MXSTVAAIMVPNIF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 606.68, ALogP 2.77, HBA 8, HBD 3, PSA 132.97, QED 0.25
Compound (SMILES): Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: LCSZAZVGIKVASD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 448.44, ALogP 5.78, HBA 5, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 558.64, ALogP 1.98, HBA 8, HBD 3, PSA 132.97, QED 0.36
Compound (SMILES): Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NPYHQSNOTFSWLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.44, ALogP 6.1, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BCEWGYMSWUUCKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.42, ALogP 3.78, HBA 7, HBD 1, PSA 122.13, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: VNRPRIAXZVNSEY-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 446.43, ALogP 5.71, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc([C@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QNXKVQKPSNZLGB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 558.6, ALogP 1.12, HBA 8, HBD 3, PSA 150.04, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HLZGHZBDUQUWJL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 621.65, ALogP 1.81, HBA 9, HBD 3, PSA 162.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VDNQILFFXZGSAK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 600.68, ALogP 2.15, HBA 8, HBD 3, PSA 150.04, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FMMBVZGWJZFRLY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 594.65, ALogP 0.53, HBA 9, HBD 3, PSA 167.11, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CNPXAHGTJQERBN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 474.47, ALogP 1.6, HBA 7, HBD 3, PSA 135.72, QED 0.48
Compound (SMILES): CC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2(C1)C(=O)NC(=O)NC2=O
InChIKey: VXTLHKJGOCNUSX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 515.53, ALogP 1.44, HBA 7, HBD 3, PSA 146.8, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: AJLMUTLJMXTHCS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 557.61, ALogP 2.46, HBA 7, HBD 3, PSA 146.8, QED 0.41