lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NCCO)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OTSZPNUOYOKQRW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 577.64, ALogP 4.65, HBA 12, HBD 2, PSA 133.24, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CC(OC)C4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LRXMYKXJYYTXNC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 603.68, ALogP 5.39, HBA 12, HBD 0, PSA 113.45, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NC4COC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LMTWKUMBKBTVHU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 589.66, ALogP 5.05, HBA 12, HBD 1, PSA 122.24, QED 0.25
Compound (SMILES): C=CCN(C)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: SJWDPPAGMQEQTE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 587.68, ALogP 6.18, HBA 11, HBD 0, PSA 104.22, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C(C)(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QNTGXXOUAYUFDP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 603.73, ALogP 6.79, HBA 11, HBD 0, PSA 104.22, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C4COC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VXUMLOSHMLPNKH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 603.68, ALogP 5.39, HBA 12, HBD 0, PSA 113.45, QED 0.21
Compound (SMILES): CCN(C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1)C1CC1
InChIKey: MPIKLNKCKHKKLU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 601.71, ALogP 6.55, HBA 11, HBD 0, PSA 104.22, QED 0.17
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CCO)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZNTAAEQIXLWVAE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 591.67, ALogP 4.99, HBA 12, HBD 1, PSA 124.45, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GFCCZFCZIXBOIU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 587.68, ALogP 6.16, HBA 11, HBD 0, PSA 104.22, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: URQGSWSILSANEB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 615.74, ALogP 6.8, HBA 11, HBD 0, PSA 104.22, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCCCCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BMTLDNBAUDMHSX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 615.74, ALogP 6.94, HBA 11, HBD 0, PSA 104.22, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NC(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QVTNOYZMZXRYSN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 575.67, ALogP 6.06, HBA 11, HBD 1, PSA 113.01, QED 0.22
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NCC(F)(F)F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KOQWYAURZBRJBF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.62, ALogP 6.22, HBA 11, HBD 1, PSA 113.01, QED 0.2
Compound (SMILES): CCNC(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: IMBXPUPQJUFTMT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 561.65, ALogP 5.67, HBA 11, HBD 1, PSA 113.01, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NCCN(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WJVXJQZBLSCHQL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 604.71, ALogP 5.22, HBA 12, HBD 1, PSA 116.25, QED 0.21
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: LTEHNZUKJJSVIV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 575.67, ALogP 6.02, HBA 11, HBD 0, PSA 104.22, QED 0.21
Compound (SMILES): CCCN(CC)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: DDUPLAFYFPIHHV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 603.73, ALogP 6.8, HBA 11, HBD 0, PSA 104.22, QED 0.16
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OVZKCHVQBBNAQT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 589.7, ALogP 6.4, HBA 11, HBD 0, PSA 104.22, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CCC#N)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PUHFAUFRLDIBFL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 600.68, ALogP 5.91, HBA 12, HBD 0, PSA 128.01, QED 0.19
Compound (SMILES): CCN(CC1CC1)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: BFHJWCFMRAWQFO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 615.74, ALogP 6.8, HBA 11, HBD 0, PSA 104.22, QED 0.16
Compound (SMILES): CCCN(C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1)C(C)C1CC1
InChIKey: BBOMGNKXFZPENL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 643.79, ALogP 7.57, HBA 11, HBD 0, PSA 104.22, QED 0.13
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CC4CC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YGSYZNDWCHTUCI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 601.71, ALogP 6.41, HBA 11, HBD 0, PSA 104.22, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NC4CC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OHEXLJSPIPVNMM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.66, ALogP 5.82, HBA 11, HBD 1, PSA 113.01, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C4CC4)C4CC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LEHGPXCUZLEYHW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 613.72, ALogP 6.69, HBA 11, HBD 0, PSA 104.22, QED 0.17
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4C(C)CCC4C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FWVKQLOMWSFHLI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.74, ALogP 6.94, HBA 11, HBD 0, PSA 104.22, QED 0.18
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1
InChIKey: JRDQPIWWMSUIFP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.56, HBA 5, HBD 2, PSA 95, QED 0.77
Compound (SMILES): CC(=O)N(c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1
InChIKey: ONFHPNXVZZBDET-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 452.52, ALogP 4.42, HBA 6, HBD 1, PSA 100.97, QED 0.46
Compound (SMILES): CCC(=O)N(c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1
InChIKey: VOLNJJWXIJIGTL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.55, ALogP 4.81, HBA 6, HBD 1, PSA 100.97, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C(=O)C(C)C)c3ccncn3)c2)cc1
InChIKey: VWBVNXFSSGRAJN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 480.57, ALogP 5.05, HBA 6, HBD 1, PSA 100.97, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1
InChIKey: RHAFJLKLMGHBPH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.97, ALogP 5.22, HBA 4, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C3CCCCC3)c2)cc1
InChIKey: STLQWMRPWTZFFA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.59, ALogP 5.49, HBA 4, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): CCC(C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cc2)c1
InChIKey: KIRLMHALDCQIKM-DJNXLDHESA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.5, ALogP 3.78, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1
InChIKey: HDBDJYCFDQATKH-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.92, ALogP 4.04, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1
InChIKey: HJEHASXEISPBSJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.94, ALogP 4.65, HBA 4, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N(C)C)c1)c1cnccn1
InChIKey: MKZPSLSGBBXJTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.93, ALogP 4.41, HBA 4, HBD 1, PSA 78.43, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1
InChIKey: YGZQLEPIOWHHLS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 434.52, ALogP 4.7, HBA 4, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C(C)C)c2)c(F)c1
InChIKey: ATQCAZMTVPDNHQ-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 386.47, ALogP 3.53, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1
InChIKey: JAZKCPZBBUZUPH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.49, ALogP 4.14, HBA 4, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CC(=O)N1CCC(C(=O)N(C)c2cc(C(=O)NC(C)c3cnccn3)cc(-c3ccc(C)cc3)c2)CC1
InChIKey: OHCLNHIEMZEGBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.62, ALogP 4.16, HBA 5, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)cc1
InChIKey: BSLXIDIQSRCRFR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.5, ALogP 4, HBA 4, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc(N(C)C(=O)C(C)C)c1
InChIKey: IHWQDTBBORRHEX-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 437.37, ALogP 5.04, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cc2Cl)c1
InChIKey: LWVBPQMPAIFTRR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 471.39, ALogP 5.56, HBA 4, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): COC[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2F)cc(N(C)C(=O)C(C)C)c1
InChIKey: NJKMWBRVPNXAJS-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.46, ALogP 4.02, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(F)cc2F)c1
InChIKey: FTJZNZULIUDVRK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.48, ALogP 4.53, HBA 4, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CC(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cn2)c1
InChIKey: OGYYCVLADLVHJH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 437.93, ALogP 4.3, HBA 5, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CC(C)C(=O)N(C)c1cc(C(=O)NCc2cnccn2)cc(-c2ccc(Cl)cn2)c1
InChIKey: UTUSWQWBVRKTRE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 423.9, ALogP 3.74, HBA 5, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): CC(C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(Cl)cn2)c1
InChIKey: YZKZJOZDGPVBHX-ZDUSSCGKSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 389.88, ALogP 3.13, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)nc1
InChIKey: QCRCCLQMANACRB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 417.51, ALogP 3.96, HBA 5, HBD 1, PSA 88.08, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N(C)C(=O)C(C)C)c2)nc1
InChIKey: ZARPXWHOFLXANE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.51, ALogP 3.7, HBA 5, HBD 1, PSA 88.08, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C(C)C)c2)nc1
InChIKey: IPHDWHHBIVDHRN-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.47, ALogP 2.79, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N(C)C(=O)C3(C)COC3)c2)nc1
InChIKey: ZGNHUOZBXRQIDE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.52, ALogP 3.08, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccccc12
InChIKey: FFHXHHNIDPSDBY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cn1
InChIKey: ZVNLQQKGXZSVPV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.24, HBA 6, HBD 1, PSA 88.44, QED 0.75
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2cn[nH]c2c1
InChIKey: JRCGWKOBBPLTDZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.72, HBA 5, HBD 2, PSA 95, QED 0.58
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2cnn(C)c2c1
InChIKey: LFCGWAMNIAAUGQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.73, HBA 6, HBD 1, PSA 84.14, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1
InChIKey: FERDABDGEUBFHB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.33, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cncc(Br)c1
InChIKey: KRZULGJBWBRGEQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 401.26, ALogP 4, HBA 5, HBD 1, PSA 79.21, QED 0.71
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1
InChIKey: USZAZKRESYUUIE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.72, HBA 5, HBD 2, PSA 95, QED 0.58
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1c[nH]nc1C(F)(F)F
InChIKey: KCVSARQTGWRMQX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 3.58, HBA 5, HBD 2, PSA 95, QED 0.72
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(NC(=O)OC(C)(C)C)nc1
InChIKey: APEKBSGYHGDFKW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 4.58, HBA 7, HBD 2, PSA 117.54, QED 0.6
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccnc(F)c1
InChIKey: BQRJPDMXWWSWNB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 3.37, HBA 5, HBD 1, PSA 79.21, QED 0.73
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N2CCCC2)nc1
InChIKey: RHPXGFFWAQKXLZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 3.83, HBA 6, HBD 1, PSA 82.45, QED 0.71
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)nc1
InChIKey: YPQAIUIPIWEOLN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 3.37, HBA 5, HBD 1, PSA 79.21, QED 0.73
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIKey: CFNMSJUXFABTQT-ZDUSSCGKSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.73, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1)C1CC1
InChIKey: FHNMMCLPYZSVDZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.34, HBA 5, HBD 1, PSA 79.46, QED 0.58
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N)nc1
InChIKey: QBMJPGVLCJDRET-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.82, HBA 6, HBD 2, PSA 105.23, QED 0.75
Compound (SMILES): COc1ccc2oc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1
InChIKey: CYLFJMZLGGCHAU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.59, HBA 6, HBD 1, PSA 88.69, QED 0.53
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: JANPZECAFMRBBL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 4.72, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1
InChIKey: PCXIATWDOZIUHJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 5.24, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCCO2
InChIKey: DZNBPOFPFTVACV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 4, HBA 6, HBD 1, PSA 84.78, QED 0.72
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)CCCO2
InChIKey: QMOOVJMVTNKTMT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.16, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2o1
InChIKey: WXHUDJCHSWBJBK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.98, HBA 6, HBD 1, PSA 92.35, QED 0.59
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2s1
InChIKey: MTLHELADYAJSKK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 5.05, HBA 5, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2s1
InChIKey: YGOVPKBEDBATEQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 5.19, HBA 5, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(cnn2C)c1
InChIKey: BSLPFJZUSHEYDR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.73, HBA 6, HBD 1, PSA 84.14, QED 0.59
Compound (SMILES): CCn1ncc2cc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)ccc21
InChIKey: KHNRLWXEMUFQHA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.21, HBA 6, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1)C1CC1
InChIKey: RTEJNBNUDIERIL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.58
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2occc2c1
InChIKey: PIQMRBMZZGIMJW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(Cl)cc2o1
InChIKey: LWPMWLKFTFMDSS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 5.24, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIKey: RXSKMQGRFMZOIO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1
InChIKey: GDDDPORBETZDLU-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 4.87, HBA 5, HBD 1, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)c(F)cc2o1
InChIKey: KGIUOJYLXCAKHY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.38, ALogP 4.86, HBA 5, HBD 1, PSA 79.46, QED 0.53
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIKey: IWFINCAPURWIIR-NSHDSACASA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 413.38, ALogP 4.31, HBA 6, HBD 1, PSA 84.78, QED 0.69
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCCC3)nc2c1
InChIKey: ODUZRQZHHTZAHO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.86, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCCCC3)nc2c1
InChIKey: DSTLVSDHXCRLDK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 4.25, HBA 5, HBD 2, PSA 95, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCCCC3)nc2c1
InChIKey: BEABJFQFDAQKGJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 4.86, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: DDUXHCSLCIVKQU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 4.32, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N3CCCCCC3)nc2c1
InChIKey: MHAKUCBRFOGKFE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 5.26, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: OJOLRQIPVKEKAK-ZDUSSCGKSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.47, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: BGIKDGQEXRBMBP-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 4.87, HBA 5, HBD 1, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIKey: PGACMTGGWQPJLB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 401.37, ALogP 4.16, HBA 6, HBD 1, PSA 84.78, QED 0.7
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccn[nH]1
InChIKey: KEGHRVHPKHEBNY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.56, HBA 5, HBD 2, PSA 95, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: KFXZLYOKRQMVBM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.02, HBA 5, HBD 2, PSA 95, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1
InChIKey: SGLKFZXVMCCJCK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 4.72, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2ncccc2c1
InChIKey: GXICKBKQHWLVKZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.39, HBA 5, HBD 1, PSA 79.21, QED 0.57
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1
InChIKey: GFTKHQLRFVCWRX-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.86, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4ccc(F)cc4o3)c(N3CCCCCC3)nc2c1
InChIKey: UANZJUBUUPZHHZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 5.26, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1)C1CC1
InChIKey: DBJBGGXNRSDTNA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 4.48, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2oncc2c1
InChIKey: XGOBMWIHRYAUKY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.98, HBA 6, HBD 1, PSA 92.35, QED 0.59