lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1F
InChIKey: GNRXVCZFRPECGI-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 339.37, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C
InChIKey: TUSJWOWAAIKIPS-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 351.41, ALogP 3.85, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UYYUINZFBGYMJD-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 399.47, ALogP 3.24, HBA 6, HBD 1, PSA 100.46, QED 0.7
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: HUUWVMRTOMEUIK-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 405.38, ALogP 4.74, HBA 5, HBD 1, PSA 75.55, QED 0.66
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C#N)cc1
InChIKey: NNIZYTUOCXKYCZ-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 346.39, ALogP 3.71, HBA 5, HBD 1, PSA 90.11, QED 0.77
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: RNXGPLPQCMLPKK-INIZCTEOSA-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 443.48, ALogP 4.24, HBA 6, HBD 1, PSA 82.45, QED 0.51
Compound (SMILES): C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: BXYWNNBCTFBNED-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 365.41, ALogP 4.51, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CC1
InChIKey: MXKVHKAMSDKJOV-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 337.35, ALogP 3.73, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: KONRKDNGLRDGCS-MRXNPFEDSA-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 381.41, ALogP 3.75, HBA 5, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: AVFSFVQKIPZUOQ-KRWDZBQOSA-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 425.49, ALogP 4.11, HBA 6, HBD 1, PSA 82.45, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1
InChIKey: HLFUXGUPGUREQZ-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 425.44, ALogP 4.81, HBA 6, HBD 1, PSA 84.78, QED 0.5
Compound (SMILES): COc1cc(OCc2csc(C3(F)CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CIDNRJHWKLRZDQ-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 550.58, ALogP 6.63, HBA 10, HBD 0, PSA 83.91, QED 0.22
Compound (SMILES): COc1cc(OCc2nc(C3(F)CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XKMFWMQDVFDFGY-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 584.57, ALogP 6.25, HBA 11, HBD 0, PSA 93.14, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KMCRWMLLOODMRV-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 512.61, ALogP 5.41, HBA 11, HBD 1, PSA 104.14, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(C3(F)CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XWVIIFPULYWULS-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 514.6, ALogP 6.39, HBA 10, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UNPWYADZEWBXFU-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.59, ALogP 5.65, HBA 11, HBD 1, PSA 104.14, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccccc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SWDKZGZHCMKCKA-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 588.59, ALogP 6.05, HBA 11, HBD 1, PSA 104.14, QED 0.23
Compound (SMILES): CCC(O)(c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1)C(F)(F)F
InChIKey: KCFNGYDTODTCEM-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 540.55, ALogP 5.42, HBA 11, HBD 1, PSA 104.14, QED 0.28
Compound (SMILES): CCC(F)(c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1)C(F)(F)F
InChIKey: NCBXGBVDHSJXGK-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 542.54, ALogP 6.39, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): CCC(O)(CC)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: COCBJMZPTQYTTO-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 500.6, ALogP 5.26, HBA 11, HBD 1, PSA 104.14, QED 0.29
Compound (SMILES): CCC(F)(CC)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: ZRXWJXATIKDMQH-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 502.59, ALogP 6.24, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C(C)(O)C3CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MIBHZWHUVZWGME-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 540.67, ALogP 6.04, HBA 11, HBD 1, PSA 104.14, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C(C)(O)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KPYKJBLCIVVKOW-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 526.52, ALogP 5.03, HBA 11, HBD 1, PSA 104.14, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(C(O)(C3CC3)C3CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LZSPJELHJKCYCR-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 524.62, ALogP 5.26, HBA 11, HBD 1, PSA 104.14, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccc(Cl)cc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UPWRYEAGKLIQQY-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 623.03, ALogP 6.71, HBA 11, HBD 1, PSA 104.14, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C(O)(C3CCCCC3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NPGVBIYHABRNPZ-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 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 594.64, ALogP 6.59, HBA 11, HBD 1, PSA 104.14, QED 0.21
Compound (SMILES): COCCC(C)(F)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: HWEFLCGDBIISJT-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 518.59, ALogP 5.48, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3=CCC(C(=O)OC(C)(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NZNOFNZCNKBUKI-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 594.72, ALogP 6.78, HBA 12, HBD 0, PSA 110.21, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)OC(C)(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DQQCJJLDEXHALM-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 612.73, ALogP 5.98, HBA 13, HBD 1, PSA 130.44, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RGLNBHCUHFKKPA-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 556.62, ALogP 4.72, HBA 12, HBD 2, PSA 141.44, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)N4CCCC4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CANZBHVBEWKJFW-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 609.73, ALogP 5.26, HBA 12, HBD 1, PSA 124.45, QED 0.25
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: YWKCCOXVWMNFSF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 582.99, ALogP 5.27, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ULMMSSXMAQOVME-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 554.94, ALogP 4.49, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: GSWIWXJHDSLEQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.98, ALogP 5.58, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: UKIZAQQWJSEFEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.42, ALogP 3.01, HBA 7, HBD 3, PSA 109, QED 0.46
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ITHPWIHYZQLUIG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 496.9, ALogP 4.77, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OVBAFUGPHNUQFH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.97, ALogP 4.88, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3[nH]ncc23)c2cc(OCC3CCCNC3)ccc21
InChIKey: MXILQZGWHQHPOU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ARBK1 (unknown origin) assessed as reduction in biotinylated bovine tubulin dimer phosphorylation pre-incubated with enzyme for 30 mins followed by incubation with tubulin and [gamma33P]-ATP for 30 mins by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.47, ALogP 2.59, HBA 6, HBD 3, PSA 110.85, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)cc3[nH]ncc23)c2ccccc21
InChIKey: PVWACTSABKDHNX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ARBK1 (unknown origin) assessed as reduction in biotinylated bovine tubulin dimer phosphorylation pre-incubated with enzyme for 30 mins followed by incubation with tubulin and [gamma33P]-ATP for 30 mins by scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 290.33, ALogP 2.82, HBA 3, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3[nH]ncc23)c2cc(OCC(N)=O)ccc21
InChIKey: MKHCGBFXTBZSRC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ARBK1 (unknown origin) assessed as reduction in biotinylated bovine tubulin dimer phosphorylation pre-incubated with enzyme for 30 mins followed by incubation with tubulin and [gamma33P]-ATP for 30 mins by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.37, ALogP 1.08, HBA 6, HBD 3, PSA 141.91, QED 0.49
Compound (SMILES): NC(=O)c1cc(-c2cccc(O)c2)c2cn[nH]c2n1
InChIKey: KHEMJLQPTDNJHT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ARBK1 (unknown origin) assessed as reduction in biotinylated bovine tubulin dimer phosphorylation pre-incubated with enzyme for 30 mins followed by incubation with tubulin and [gamma33P]-ATP for 30 mins by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 254.25, ALogP 1.43, HBA 4, HBD 3, PSA 104.89, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2coc3ccccc23)c2cn[nH]c2n1
InChIKey: DXEDZLHQGLQNGE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ARBK1 (unknown origin) assessed as reduction in biotinylated bovine tubulin dimer phosphorylation pre-incubated with enzyme for 30 mins followed by incubation with tubulin and [gamma33P]-ATP for 30 mins by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.27, ALogP 2.47, HBA 4, HBD 2, PSA 97.8, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccnc23)c1F
InChIKey: CJNZTIKBYXKOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)nc23)c1F
InChIKey: MFWJJPPJVMBTNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 3.38, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: KTMUNDVNGAEVHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F
InChIKey: NQSJCIDRHOQLNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 3.08, HBA 8, HBD 2, PSA 139.82, QED 0.36
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: AEDIZTDBUCFLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F
InChIKey: HCPUFZCACYKDBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 460.47, ALogP 3.02, HBA 7, HBD 2, PSA 122.63, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#N)nc23)c1F
InChIKey: AJFKIIWMRSDFDJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.39, ALogP 2.49, HBA 6, HBD 2, PSA 128.6, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(-c2ccc(COC)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: XLYPQLDRJSWBOO-DDQZKCTMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.61, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.42
Compound (SMILES): CC#Cc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: LKHOGTNMYHDWMM-LMRLLGRKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.61, ALogP 5.63, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JFBYIZZODBKXQB-KUSCCAPHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.62, ALogP 6.25, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQONRDJOXZXIAO-KUSCCAPHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.62, ALogP 6.08, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): COCc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QQRRDNCYGPRHEZ-LBDKHHEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.59, ALogP 5.44, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC3(N)CCOCC3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: UAZDBHICXBRQIC-CNZCJKERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.63, ALogP 5.35, HBA 4, HBD 1, PSA 68.45, QED 0.48
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ncccc3F)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SFOUNCIHIOSLAG-PAUJZFHMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.64, ALogP 6.35, HBA 3, HBD 1, PSA 59.22, QED 0.37
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3cnccn3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TXPKCJGOIZZGQI-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.63, ALogP 5.61, HBA 4, HBD 1, PSA 72.11, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(OCC2CCC2)cc1
InChIKey: UGFSSCBVRGHFER-LWZKNFMGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.59, ALogP 4.77, HBA 4, HBD 1, PSA 68.45, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PUNFPBXGYBSSJT-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.64, ALogP 6.35, HBA 3, HBD 1, PSA 59.22, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CQULQAQTUVXMAF-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.64, ALogP 6.19, HBA 4, HBD 1, PSA 68.45, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)n1)c1ccc(-c2ccc(COC)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QXDGOMRULCGHGJ-PVCIRSIDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.61, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(OCC2CCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GXDCMZYNGXVNAE-YTBKELNYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.58, ALogP 4.91, HBA 4, HBD 1, PSA 68.45, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cnccn3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WWNATEZCKAJINT-DBJQVROASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CCCC#Cc1ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]2C[C@@H]2c2cccc(F)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USPHGYAMLCTYLU-VPNTWRMASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.56, ALogP 4.88, HBA 3, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc2cc(C3CC3)ccc2c1.O=C(O)C(F)(F)F
InChIKey: FJHTXKFMLDTSOW-ASFGGHATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.58, ALogP 5.76, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): CC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: XXQRMVONZZWLKF-DSITVLBTSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.51, ALogP 5.73, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(OC)c1
InChIKey: FYZYWDQJQHRPHP-VJBWXMMDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.54, ALogP 4.46, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIKey: BAWUIVSQZHKYDH-FKBYEOEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.54, ALogP 4.93, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@@H]3C[C@H]3c3cccs3)cc2)cc1
InChIKey: FTJGKCRCBGQPIG-NJYVYQBISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: ZCKFGZKHQMPAHJ-UFYCRDLUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.55, ALogP 4.52, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: WTNZAPZOSSPUHI-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.57, ALogP 4.82, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: YESANJKNYPTWPX-DSYPUSFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.55, ALogP 4.43, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: GZWRROHMJHBEIT-IGYPZXGCSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.57, ALogP 4.82, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: QCKLCYQHRUEFHE-FQNOENOBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.7, ALogP 4.77, HBA 5, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(C)cc2)ccc1[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1cccs1
InChIKey: RMQLXXLULAKNOG-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.54, ALogP 4.69, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)c(OC)c2)cc1
InChIKey: DCGJSXHMNZQIQN-FKBYEOEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.56, ALogP 4.94, HBA 4, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CCCC#Cc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(OC)c1
InChIKey: XAHXNNMINZURBD-FHWLQOOXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.51, ALogP 3.86, HBA 4, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: FDGXWFLFJLMESD-FBOXXWIASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.55, ALogP 4.52, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: OUMDAINHRSQZMA-HCUBDLJJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.67, ALogP 4.38, HBA 5, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: MFWWFUZDDJNZBT-QZHFEQFPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.53, ALogP 4.09, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: BODVPNMHLGISLM-DSYPUSFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.56, ALogP 4.4, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3)c2n1
InChIKey: CAABWPDQHBTKGT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 211.22, ALogP 2.13, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3)c2n1
InChIKey: NUNMVPFOFAWOCB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 245.67, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccc4c(c3)OCO4)c2n1
InChIKey: HRWNGQVPXNVNFZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 255.23, ALogP 1.85, HBA 6, HBD 1, PSA 69.4, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cc4ccccc4)cc3)c2n1
InChIKey: QEJDMHGXGQXPAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.35, ALogP 3.72, HBA 4, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): Oc1ccc2ncn(-c3ccc4c(c3)CCC4)c2n1
InChIKey: OCPLMZOFDHECCC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 251.29, ALogP 2.61, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: NEWMXYKGEVNQEN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CCCc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: MVUIEGUPTRJPGW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 253.31, ALogP 3.08, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2n1
InChIKey: LSTITLHEMYKVNT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: LEXFUQKFQKVMDN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 226.24, ALogP 1.71, HBA 5, HBD 2, PSA 76.96, QED 0.66
Compound (SMILES): Oc1ccc2ncn(-c3ccc(F)cc3)c2n1
InChIKey: GRPYPKSUYUVNPX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 229.21, ALogP 2.27, HBA 4, HBD 1, PSA 50.94, QED 0.7