lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(ccn3C)c2)cc1C
InChIKey: PQRJAXXCZAABJD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 3.6, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1C
InChIKey: RVLAODMJYPBQQJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.36, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1C
InChIKey: IJCSKFYHYFBPNB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.34, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1C
InChIKey: GEEZHZDEQZTMHC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 23085.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.41, ALogP 4.26, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1C
InChIKey: SLUWTMBSXDDGJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 295.79, ALogP 3.76, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: UTYRQPFZVAGFJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 291.37, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1C
InChIKey: RDGMGVMWGBPXRU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.46, ALogP 4.21, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1C
InChIKey: BSEGVWNGGVEPQX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.37, ALogP 2.27, HBA 3, HBD 3, PSA 94.82, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: SUZXURWDUHKYTD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 318.4, ALogP 3.06, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)ccc21
InChIKey: XWXMVTOSDGDHHA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.46, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1C
InChIKey: CKACPEDULOKSHJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.44, ALogP 3.38, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: XTBWHDGXIYEPSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.4, ALogP 3.06, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1C
InChIKey: XSYIXQCKAKFZHD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.43, ALogP 2.93, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C
InChIKey: BDCIZKHIOYQSKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.44, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1C
InChIKey: BLNVYLXDZLLBJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.41, ALogP 2.62, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)ccc21
InChIKey: XESJSVKSJFRHPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.44, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: IRRZNGIKUYWLLJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.38, ALogP 2.68, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2N1
InChIKey: CBBKJQADPAHXLO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.35, ALogP 2.51, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1
InChIKey: LUKHRLXUFGNPKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): CC(c1ccc2sc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)nc2c1)c1ccccn1
InChIKey: SSCWZGDBIUBKDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1
InChIKey: HQSASLLCQVSOEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): CC(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: WVJGTUQEIGPZCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccn6)CC5)cc4s3)c(F)c2)C1
InChIKey: YAEJSOIIAJFYAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.55, ALogP 5.09, HBA 5, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): CCC(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: ADQHYBHAWCALRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.56, ALogP 5.56, HBA 5, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): O=C(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: ZOBZYNIHXHOUCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.49, ALogP 4.24, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1
InChIKey: GTELDWPOSOEFGR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 453.54, ALogP 4.24, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCCC5)cc4s3)c(F)c2)C1
InChIKey: KOHIJMVMRQZIAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.57, ALogP 4.64, HBA 5, HBD 1, PSA 73.74, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCC5)cc4s3)c(F)c2)C1
InChIKey: WCVVWIDYYFKAJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.51, ALogP 3.85, HBA 5, HBD 1, PSA 73.74, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCSC5)cc4s3)c(F)c2)C1
InChIKey: VGPXQQJRBGSBRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.55, ALogP 3.77, HBA 6, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): CC1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: ITDCGUHNFYEGAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.58, ALogP 4.15, HBA 6, HBD 1, PSA 73.74, QED 0.6
Compound (SMILES): CCC1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: YFIOLYLOWBMXCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 1, PSA 73.74, QED 0.55
Compound (SMILES): CC(C)C1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: CSRBZTHKBIOBBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 499.63, ALogP 4.79, HBA 6, HBD 1, PSA 73.74, QED 0.53
Compound (SMILES): CC1(C)SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: DOAUYPPXOJGGAF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 1, PSA 73.74, QED 0.57
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: XRRCRIQWBWQWDY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.41, ALogP 5.48, HBA 3, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: HKZHOODVROCRCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ncccc21
InChIKey: VPEUHJYRWRUAQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21
InChIKey: LNURWTKYEXJMRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccncc21
InChIKey: CFFNAKXKCNSFIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccnc21
InChIKey: CGECRUJWSJMTLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2ccccc21
InChIKey: AHXXBKJYVHGSMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cn2)c(=O)c2ccccc21
InChIKey: HQHGWCLUVCPXGQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: NLEICRWEWYYTNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: BZTBTDRFHLJMDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3cccnc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: QOFDJYAYOCDSDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: YIKPFKILJWCLFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21
InChIKey: KGYARUOCLANHTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.38, ALogP 4.27, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2cnccc21
InChIKey: UVPXKUCCPFYUHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.38, ALogP 4.27, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)n2)c(=O)c2cnccc21
InChIKey: FRCSGXOZXJZAQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.37, ALogP 3.66, HBA 6, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1
InChIKey: LXBPJILZALYMRV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Clc1cccc(-n2cc(-c3ccncc3)nn2)c1
InChIKey: FNEPZGYORBGUCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc(-c3ccncc3)nn2)cc1
InChIKey: LRUVHPUUVDTAJI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: RTBUWXKBWXIXRG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: WPXXBGQWUDJFBF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.24, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: VDJCDOIEFXBRLI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccn2)nn1
InChIKey: YJTGANTZGGBEDN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Fc1ccc(-n2cc(-c3ccc4nccnc4c3)nn2)cc1
InChIKey: WBZKJENDITUFLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1
InChIKey: JAYOSIFTUXTVJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.33, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): c1cnc2cc(-c3cn(C4C5CC6CC(C5)CC4C6)nn3)ccc2n1
InChIKey: BQIUJAGWSXAMHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 331.42, ALogP 3.89, HBA 5, HBD 0, PSA 56.49, QED 0.71
Compound (SMILES): c1cnc2cc(-c3cn(CCN4CCOCC4)nn3)ccc2n1
InChIKey: FIRVIJMONKNUBA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.36, ALogP 1.22, HBA 7, HBD 0, PSA 68.96, QED 0.72
Compound (SMILES): Cc1ccccc1-n1nncc1-c1ccncc1
InChIKey: HSOKTKATJFFUFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1cc(-c2cnnn2C2C3CC4CC(C3)CC2C4)ccn1
InChIKey: ZOSJZFIPLQERBX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 280.38, ALogP 3.34, HBA 4, HBD 0, PSA 43.6, QED 0.85
Compound (SMILES): c1ccc(-c2cnnn2C2C3CC4CC(C3)CC2C4)nc1
InChIKey: WCIFNOHQKHYREI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 280.38, ALogP 3.34, HBA 4, HBD 0, PSA 43.6, QED 0.85
Compound (SMILES): c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1
InChIKey: LETAJZYCXACVJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 331.42, ALogP 3.89, HBA 5, HBD 0, PSA 56.49, QED 0.71
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIKey: LXVXLEBCNVNKBY-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 270.34, ALogP 1.2, HBA 3, HBD 1, PSA 52.23, QED 0.85
Compound (SMILES): CCN1C[C@@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: JSKDOTOZUCIGQR-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 318.81, ALogP 2.24, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CC(C)N1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1
InChIKey: KHVBCLVNMVBPSB-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.84, ALogP 2.63, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C(c1nc2cc(Cl)ccc2[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIKey: JBYPDQSOXKLICV-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.75, ALogP 1.51, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4cccnc4[nH]3)C[C@@H]2C1
InChIKey: VOSWXKJWGVEJGR-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 270.34, ALogP 1.2, HBA 3, HBD 1, PSA 52.23, QED 0.85
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4cc(Cl)cnc4[nH]3)C[C@@H]2C1
InChIKey: GCXYAUJYSWAUAO-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 304.78, ALogP 1.85, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4ccc(Cl)nc4[nH]3)C[C@@H]2C1
InChIKey: SPTZTDOPMDZYSL-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 304.78, ALogP 1.85, HBA 3, HBD 1, PSA 52.23, QED 0.82
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: YAAPBFJZQNGOFY-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.8, ALogP 2.04, HBA 3, HBD 2, PSA 59.01, QED 0.63
Compound (SMILES): Cc1c(F)ccc2[nH]c(C(=N)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIKey: IQFSLGXXRJNFFI-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 301.37, ALogP 1.83, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4c(F)c(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: XXLURZVRCADLAD-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: UWHADYICFLSYED-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 287.34, ALogP 1.52, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4c(F)c(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: TYMUPJRAJQBISE-OCAPTIKFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.32, ALogP 1.8, HBA 3, HBD 2, PSA 59.01, QED 0.48
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIKey: GVIWSGSJHUJNTC-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 269.35, ALogP 1.38, HBA 3, HBD 2, PSA 59.01, QED 0.61
Compound (SMILES): CCc1cc(=O)oc2nc(OC)[nH]c(=O)c12
InChIKey: CLDYMPKOSLUPCZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 222.2, ALogP 0.45, HBA 5, HBD 1, PSA 85.19, QED 0.8
Compound (SMILES): CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: PPQCLNOFLIHVLK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 0.84, HBA 5, HBD 1, PSA 85.19, QED 0.85
Compound (SMILES): CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12
InChIKey: NNZVWPWYIYVEKF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 262.26, ALogP 1.23, HBA 5, HBD 1, PSA 85.19, QED 0.9
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccccc3)[nH]c(=O)c12
InChIKey: AICBXIXJYABWJP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.3, ALogP 2.02, HBA 5, HBD 1, PSA 85.19, QED 0.8
Compound (SMILES): CCc1cc(=O)oc2nc(OCCc3ccccc3)[nH]c(=O)c12
InChIKey: HSLTVDNZBLPISF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 2.06, HBA 5, HBD 1, PSA 85.19, QED 0.78
Compound (SMILES): CCc1cc(=O)oc2nc(OCCOC)[nH]c(=O)c12
InChIKey: VLIRYUXKIDWREJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 266.25, ALogP 0.46, HBA 6, HBD 1, PSA 94.42, QED 0.79
Compound (SMILES): CCOCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: BWVFNGTUDPWZHM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.28, ALogP 0.85, HBA 6, HBD 1, PSA 94.42, QED 0.79
Compound (SMILES): CCCCc1cc(=O)oc2nc(OC)[nH]c(=O)c12
InChIKey: CESHJZNYFBMAIA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 250.25, ALogP 1.23, HBA 5, HBD 1, PSA 85.19, QED 0.88
Compound (SMILES): COc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1
InChIKey: MQEJDLHKXGNDMN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 290.32, ALogP 2.01, HBA 5, HBD 1, PSA 85.19, QED 0.93
Compound (SMILES): COc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIKey: IXEQHFKLZUBGOE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 264.28, ALogP 1.47, HBA 5, HBD 1, PSA 85.19, QED 0.9
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccccc3OC)[nH]c(=O)c12
InChIKey: NFWHZAVBXKGCIA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.32, ALogP 2.03, HBA 6, HBD 1, PSA 94.42, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3cccc(OC)c3)[nH]c(=O)c12
InChIKey: BPPNNQKNOGTGBV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.32, ALogP 2.03, HBA 6, HBD 1, PSA 94.42, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccc(OC)cc3)[nH]c(=O)c12
InChIKey: ICSWXBAKFFYUCU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 328.32, ALogP 2.03, HBA 6, HBD 1, PSA 94.42, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccccc3C(F)(F)F)[nH]c(=O)c12
InChIKey: VSGKVKJCHROFDG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 366.3, ALogP 3.04, HBA 5, HBD 1, PSA 85.19, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3cccc(C(F)(F)F)c3)[nH]c(=O)c12
InChIKey: FFEXWNISAUYGHP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.3, ALogP 3.04, HBA 5, HBD 1, PSA 85.19, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIKey: UUBDEXZMGJHVRC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.3, ALogP 3.04, HBA 5, HBD 1, PSA 85.19, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccccc3-c3cccc(C#N)c3)[nH]c(=O)c12
InChIKey: XPCMVHPDPIOEFJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.41, ALogP 3.56, HBA 6, HBD 1, PSA 108.98, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3cccc(-c4cccc(C#N)c4)c3)[nH]c(=O)c12
InChIKey: FDEHFICFLLKFPE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.41, ALogP 3.56, HBA 6, HBD 1, PSA 108.98, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccc(-c4cncnc4)cc3F)[nH]c(=O)c12
InChIKey: MFWLTSFWIGHEOX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.36, ALogP 2.61, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3cccnc3)[nH]c(=O)c12
InChIKey: DGPREPPSYARMND-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 299.29, ALogP 1.41, HBA 6, HBD 1, PSA 98.08, QED 0.78
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3ccnnc3)[nH]c(=O)c12
InChIKey: XVNFZONKMSTWIZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.27, ALogP 0.81, HBA 7, HBD 1, PSA 110.97, QED 0.76
Compound (SMILES): CCc1noc(C)c1COc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: SGOOHSDYTWZWJN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 331.33, ALogP 1.88, HBA 7, HBD 1, PSA 111.22, QED 0.76
Compound (SMILES): CCc1noc(CC)c1COc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: SXJAVLPVYATPQO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 345.36, ALogP 2.13, HBA 7, HBD 1, PSA 111.22, QED 0.73
Compound (SMILES): CCc1cc(=O)oc2nc(OCc3cc(C)on3)[nH]c(=O)c12
InChIKey: BXKKIWRXNSTNTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.27, ALogP 1.31, HBA 7, HBD 1, PSA 111.22, QED 0.77
Compound (SMILES): C#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: HUTUPDISCBBRKY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 246.22, ALogP 0.45, HBA 5, HBD 1, PSA 85.19, QED 0.79
Compound (SMILES): CC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: SIMAEWABHAJDED-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 260.25, ALogP 0.84, HBA 5, HBD 1, PSA 85.19, QED 0.83
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: NRGUMJQDUUVHIQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 274.28, ALogP 1.23, HBA 5, HBD 1, PSA 85.19, QED 0.85
Compound (SMILES): CCCC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: KUBWFXPZODPNEN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.3, ALogP 1.62, HBA 5, HBD 1, PSA 85.19, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2nc(OCC#CC3CC3)[nH]c(=O)c12
InChIKey: BKAAVLZRHRFBKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 286.29, ALogP 1.23, HBA 5, HBD 1, PSA 85.19, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[nH]c(=O)c12
InChIKey: NMRYZPZPGCXAOA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.87
Compound (SMILES): CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12
InChIKey: OGQGQUPVSBZSNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.25, ALogP -0.19, HBA 6, HBD 2, PSA 105.42, QED 0.75
Compound (SMILES): CCc1cc(=O)oc2nc(OCC#CCCO)[nH]c(=O)c12
InChIKey: QXYQGNQCGMRZCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 290.28, ALogP 0.2, HBA 6, HBD 2, PSA 105.42, QED 0.78
Compound (SMILES): CCc1cc(=O)oc2nc(OCC#CCCCO)[nH]c(=O)c12
InChIKey: FRYWJUAYSHDIIX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 304.3, ALogP 0.59, HBA 6, HBD 2, PSA 105.42, QED 0.62
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[nH]1
InChIKey: JTDSDFXNXHISRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 336.35, ALogP 2.26, HBA 5, HBD 1, PSA 85.19, QED 0.74
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIKey: GDZCWEUOFZPQMY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.36, ALogP 2.26, HBA 5, HBD 1, PSA 85.19, QED 0.86
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1
InChIKey: AKNPQHAANMCYGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.4, ALogP 2.79, HBA 5, HBD 1, PSA 85.19, QED 0.84
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCC3CCC3)c2c(=O)[nH]1
InChIKey: MGJXFBLDBRUPRX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.37, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.85
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1
InChIKey: MFDZQYLWYJZGPT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.34, ALogP 2.01, HBA 5, HBD 1, PSA 85.19, QED 0.85
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1
InChIKey: JGSQJXUOKYUXPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.37, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.82
Compound (SMILES): CC#CCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: LLHAGECUUOHXBV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 274.28, ALogP 1.23, HBA 5, HBD 1, PSA 85.19, QED 0.67
Compound (SMILES): CC/C=C/COc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1
InChIKey: SWFLZJXVXNFEQK-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 2.95, HBA 5, HBD 1, PSA 85.19, QED 0.75