lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIKey: FCCQBJGDYKLQME-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.37, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2c(c1)CCO2
InChIKey: QEYYYBHPZXETHN-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.36, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCC(CC)NC(=O)c1ccc2c(c1)OCO2
InChIKey: UUNHMRYNYQADKI-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 249.31, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(SC)c(C)c1
InChIKey: WRIRHZFPCBDJSA-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.42, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCC(NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIKey: NPHQZBUDOCHSAE-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.78, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(C)c(C)c1
InChIKey: JEDSLLJAFFZQLO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 233.35, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=Cc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: WBSOFZAAUGZFJD-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 275.35, ALogP 2.65, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(Br)o1
InChIKey: XSHBFGAZOZSQBT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 288.19, ALogP 3.74, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCCC(CCC)NC(=O)c1cc(C)c(C)o1
InChIKey: AQYOYCPSCVPLOW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 237.34, ALogP 3.6, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)NC1CCCC(C)C1C
InChIKey: NTVFZILKIDFDOB-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 235.33, ALogP 3.14, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CCOC(=O)c1c(N)n(C2CC2)c2nc3ccccc3nc12
InChIKey: FROQQMZUFAYUPY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 2.68, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: BQALDZRCHZATLQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 471.4, ALogP 5.16, HBA 4, HBD 3, PSA 82.59, QED 0.44
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-RXSMKRGCSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: JXVQQJXIAAZNPX-DDHJBXDOSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.27, ALogP -0.25, HBA 7, HBD 4, PSA 125.09, QED 0.44
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12
InChIKey: YGOAJCJLRGBPMJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.39, ALogP 4.31, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): C=CCn1c(N)c(C(=O)OC)c2nc3ccccc3nc21
InChIKey: HPQMWSNUQAUBAK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 282.3, ALogP 2.14, HBA 6, HBD 1, PSA 83.03, QED 0.59
Compound (SMILES): CCCCCn1c(N)c(C(=O)OC)c2nc3ccccc3nc21
InChIKey: PEHCLEWOBIHBRW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 312.37, ALogP 3.14, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): Cc1ccccc1-n1c(N)nc2ccc(O)nc21
InChIKey: ZLHVXYZJYQKPNR-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 240.27, ALogP 2.02, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3)c2n1
InChIKey: WXQBZNIEZFIRGI-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(-c3ccccc3Cl)c2n1
InChIKey: ATLOWEQMUKCOCB-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): COc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: IKOBKTUNPXBJDS-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 241.25, ALogP 2.13, HBA 5, HBD 1, PSA 60.17, QED 0.75
Compound (SMILES): Cc1cc(F)ccc1-n1cnc2ccc(O)nc21
InChIKey: PLGYSFDJDYWWCG-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 243.24, ALogP 2.57, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3C(F)(F)F)c2n1
InChIKey: PQPKVCQQRNTDDR-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 279.22, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3F)c2n1
InChIKey: LIVPWVADWFOVCM-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
Compound (SMILES): Oc1ccc2ncn(C3CCC3)c2n1
InChIKey: KOZDIPRKDUDPIV-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 189.22, ALogP 1.86, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)c(C)c1
InChIKey: YFQJQSNJABZPRZ-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 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cccc(C)c1-n1cnc2ccc(O)nc21
InChIKey: DBHXWXCCPGHQOG-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 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): CC(C)c1ccccc1-n1cnc2ccc(O)nc21
InChIKey: KSDQMCWSEQIDBX-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 3.25, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CCc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: JKEUBFOQXICTMC-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 239.28, ALogP 2.69, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cc(Br)ccc1-n1cnc2ccc(O)nc21
InChIKey: BXBKBTAUGGYICH-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 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1C(F)(F)F
InChIKey: RIPVCUJKAWQLPG-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 294.24, ALogP 2.73, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1C(F)(F)F
InChIKey: ZFKDRCGIYYAZBT-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 293.25, ALogP 3.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3-c3ccccc3)c2n1
InChIKey: QDNWVSGNDLPMID-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): Oc1ccc2ncn(-c3ccncc3Cl)c2n1
InChIKey: AJUQHXZKWJXMHZ-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 246.66, ALogP 2.17, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cnc2ccc(O)nc21
InChIKey: OXUQUKORILBKPC-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 256.22, ALogP 2.03, HBA 6, HBD 1, PSA 94.08, QED 0.56
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3Br)c2n1
InChIKey: CXEUIIDIUVDLRZ-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 290.12, ALogP 2.89, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2ncn(-c3c(Cl)cccc3Cl)c2n1
InChIKey: BQKOBRJJXDLSQX-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 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1cc(Br)c(Cl)cc1-n1cnc2ccc(O)nc21
InChIKey: KSWCVVPMGZVFCM-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 338.59, ALogP 3.85, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-n1cnc2ccc(O)nc21
InChIKey: CKAZDTUUBHSWEM-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 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(C3CCCC3)c2n1
InChIKey: HZOHLSBCUNEGSM-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 203.25, ALogP 2.25, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Oc1ccc2ncn(C3CCCCCC3)c2n1
InChIKey: INMVHVYKXDJOQH-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 231.3, ALogP 3.03, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: YRBLCNNJPLOXCE-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 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3F)c2n1
InChIKey: AXAJWWDMDGUDRX-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 263.66, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(-c3cccc(C(F)(F)F)c3F)c2n1
InChIKey: NNUCFHYEYLFETQ-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 297.21, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3Cl)c2n1
InChIKey: MRVCEHHSAFJATN-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 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccc(F)cc3C(F)(F)F)c2n1
InChIKey: RNGXFYAKTDWRQQ-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 297.21, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)c(Cl)c3Cl)c2n1
InChIKey: NPCZDKMQLDRQAV-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 314.56, ALogP 4.09, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Oc1ccc2ncn(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1
InChIKey: ZPMOPIXNTBVBNL-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 347.22, ALogP 4.16, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)cc3C(F)(F)F)c2n1
InChIKey: XAWLBGSSJCAGMU-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 313.67, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Br)cc3C(F)(F)F)c2n1
InChIKey: UVRCZMSFJRSNGG-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 358.12, ALogP 3.91, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1F
InChIKey: QNQPDSGDVOLQPU-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 244.23, ALogP 1.85, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): Oc1ccc2ncn(-c3cccc(F)c3F)c2n1
InChIKey: AZQBPEYMUISKJZ-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 247.2, ALogP 2.4, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1c(F)cccc1-n1cnc2ccc(O)nc21
InChIKey: IJYVOSTZNYRPDD-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 243.24, ALogP 2.57, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1-n1cnc2ccc(O)nc21
InChIKey: LXQFVECVECWPPX-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 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(-c3cccc(F)c3Cl)c2n1
InChIKey: GPHMVRZLCWKJQL-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 263.66, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc(F)c1F
InChIKey: IWMQEEIMDDBOPL-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 262.22, ALogP 1.99, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Cc1c(F)cccc1-n1c(N)nc2ccc(O)nc21
InChIKey: KJJOQJPMYVOVQD-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 258.26, ALogP 2.16, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1-n1c(N)nc2ccc(O)nc21
InChIKey: PZXSTULCRPCDGO-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 274.71, ALogP 2.67, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc(F)c1Cl
InChIKey: HPTVAYUYTIALTF-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 278.67, ALogP 2.5, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Cc1cccc(-n2c(N)nc3ccc(O)nc32)c1F
InChIKey: IJUKDUHGYMRYNN-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 258.26, ALogP 2.16, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Oc1ccc2ncn(C3CCOCC3)c2n1
InChIKey: IZKBYAZKMLRLHG-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 219.24, ALogP 1.49, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3Cl)c2n1
InChIKey: UJCXONWLQKQVPB-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 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): O=C1CCCCCC1n1cnc2ccc(O)nc21
InChIKey: PRZZLVWZGGUDLU-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 245.28, ALogP 2.21, HBA 5, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): Oc1ccc2ncn(C3CCCCCC3O)c2n1
InChIKey: KWLVHVJIXGNKQB-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 247.3, ALogP 2, HBA 5, HBD 2, PSA 71.17, QED 0.76
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: NZLWOGONSZZWKT-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 329.57, ALogP 3.67, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: VFZGASATCOAZAH-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 328.59, ALogP 4.39, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3cc(Cl)c(Cl)cc3Cl)c2n1
InChIKey: LJOMNIRLOGTOHZ-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 314.56, ALogP 4.09, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Cl)c2ccccc12
InChIKey: IMKNPTVXZZTESE-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 309.76, ALogP 4.24, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)c4ccccc34)c2n1
InChIKey: MITUBVWASCOMGZ-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 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(O)nc32)c1C
InChIKey: XXEJBKMXBMRVQY-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 3.05, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1cccc(-n2cnc3ccc(O)nc32)c1C
InChIKey: NHBIMMKAZLGPIZ-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 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(O)nc32)c1Br
InChIKey: ZQMAPIGEBYNFSK-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 318.17, ALogP 3.51, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cccc(-n2cnc3ccc(O)nc32)c1Br
InChIKey: RNYVTLISKDRBNJ-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 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1cccc2ccccc12
InChIKey: HYICPSRRYNYBKI-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 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Cl)c(Cl)c1Cl
InChIKey: DPRDVSHCQIDIEY-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 328.59, ALogP 4.39, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Cl)c(Cl)c1Cl
InChIKey: CGXUJWWYPFUIEM-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 329.57, ALogP 3.67, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): Cc1ccc2ccccc2c1-n1cnc2ccc(O)nc21
InChIKey: JHSLJBVETGJDKR-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 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc2ncn(-c3cccc4ccccc34)c2n1
InChIKey: DCECJUUHAXJTDH-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 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc2ccccc12
InChIKey: NXHDJVNAVKYZRN-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 276.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Cl)c2ccccc12
InChIKey: QUEQYQBYJKNBCJ-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 310.74, ALogP 3.51, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1-n1c(N)nc2ccc(O)nc21
InChIKey: GGKGQZABRSPIRD-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 290.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1-n1c(C)nc2ccc(O)nc21
InChIKey: OXEUAOIBCXUUND-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 289.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc2ncn(C3CCC(O)CC3)c2n1
InChIKey: RUWVDIPSVMELHW-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 233.27, ALogP 1.61, HBA 5, HBD 2, PSA 71.17, QED 0.78
Compound (SMILES): O=C1CCCCC1n1cnc2ccc(O)nc21
InChIKey: HFXTUMMMOYNHID-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 231.25, ALogP 1.82, HBA 5, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): Oc1ccc2ncn(C3CCCCC3)c2n1
InChIKey: WIFYMFVXDSPJBY-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 217.27, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1nc2ccc(O)nc2n1C1CCCCCC1
InChIKey: GYUCVRSZLHCHSI-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 246.31, ALogP 2.61, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Oc1ccc2ncn(C3CCCCCCC3)c2n1
InChIKey: SUXJQCWMXDZIDO-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 245.33, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): Cc1nc2ccc(O)nc2n1C1CCCCCC1
InChIKey: QFCNCKMXDMWFEZ-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 245.33, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Oc1ccc2ncn(C3CCCCC3O)c2n1
InChIKey: OKYPGAMUUVTDGK-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 233.27, ALogP 1.61, HBA 5, HBD 2, PSA 71.17, QED 0.78
Compound (SMILES): Oc1ccc2ncn(C3CCSCC3)c2n1
InChIKey: IGPQODKKUPSIDR-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 235.31, ALogP 2.21, HBA 5, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2ncn(C3CC4CCC3C4)c2n1
InChIKey: HLMDZXBAWBKDOY-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 229.28, ALogP 2.5, HBA 4, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2ncn(-c3cccc4c3CCC4)c2n1
InChIKey: KBMPDUWXSDPYCG-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): Nc1nc2ccc(O)nc2n1-c1cccc2c1CCC2
InChIKey: KEQMCILBGDDOQD-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 266.3, ALogP 2.2, HBA 5, HBD 2, PSA 76.96, QED 0.71
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Br)c3C(F)(F)F)c2n1
InChIKey: HPTLZIAYMBFMKZ-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 358.12, ALogP 3.91, HBA 4, HBD 1, PSA 50.94, QED 0.72