lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: YBIOJEOFNOIMNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.43, ALogP 3.12, HBA 6, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC(=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XTJVEOSJRDEDIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 464.78, ALogP 6.11, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cc1c(C(=O)NC(=O)C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AZMAUOCWJMYHGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 450.75, ALogP 5.72, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CCCCCC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: YXYBTDLDZVTMMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.81, ALogP 6.64, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CCCC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: JNDLTHOYIPKQQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.75, ALogP 5.86, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: RJMGGKCXNBFSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.7, ALogP 5.08, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3)cc2)C(=O)O1
InChIKey: MSFXHUHCIVALKI-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.32, ALogP 3.09, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cncnc3)cc2)C(=O)O1
InChIKey: FTOMSWILLMUVLM-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 269.3, ALogP 2.48, HBA 4, HBD 0, PSA 55.32, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3F)nc2)C(=O)O1
InChIKey: HEEXJOMSNBMMTL-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.3, ALogP 4.13, HBA 4, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(Cl)c3)nc2)C(=O)O1
InChIKey: QMZJAQQFBLLHKS-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.75, ALogP 3.88, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(F)c3)nc2)C(=O)O1
InChIKey: RUKCYILBMVKJSG-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.3, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(F)c3)cn2)C(=O)O1
InChIKey: KNRPZXZZIUPJGN-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.3, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): OC(CN1c2cccc(-c3cccc(F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: LWLARMXZMNLYBK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 531.44, ALogP 7.15, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): OC(CN1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: VRKMFDULORCAST-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581.45, ALogP 8.03, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): Cc1c(OCc2ccc(F)c(F)c2)cccc1C1CCNCC1
InChIKey: YVEZDQWTKUXIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 317.38, ALogP 4.32, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1c(OCc2ccc(Cl)c(Cl)c2)cccc1C1CCNCC1
InChIKey: QPXKAMQOXFPFPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.29, ALogP 5.35, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1c(OCc2cccnc2)cccc1C1CCNCC1
InChIKey: ANXSUZBBWPTUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Cc1c(O[C@@H](C)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: VLFJECXUHXIQBJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 313.42, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(O[C@H](C)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: VLFJECXUHXIQBJ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.42, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(O[C@@H](C)c2cccc(Cl)c2)cccc1C1CCNCC1
InChIKey: ASYJGQCBUDDSFS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 329.87, ALogP 5.26, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)s1)n2CCc1ccccc1
InChIKey: HGANQQIKIYNBLU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 401.39, ALogP 2.18, HBA 7, HBD 3, PSA 127.15, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(CCOP(=O)(O)O)n2CCc1ccccc1
InChIKey: UNRATFATYLYLSB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.31, ALogP 1.3, HBA 7, HBD 3, PSA 136.38, QED 0.53
Compound (SMILES): CCO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12)C(=O)O
InChIKey: NZVGUNNFYQRWCJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 513.51, ALogP 6.48, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12
InChIKey: MMTVCYJDBFLUQP-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 575.58, ALogP 7.67, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1c(/N=C2\OC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MNCIEDZVIIWLCH-QPEQGOCJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 291.74, ALogP 1.97, HBA 4, HBD 1, PSA 68.85, QED 0.86
Compound (SMILES): Cc1c(/N=C2\OC[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MNCIEDZVIIWLCH-PDXPXHEVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 291.74, ALogP 1.97, HBA 4, HBD 1, PSA 68.85, QED 0.86
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-RNSKTZJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-DCUOUNFASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@H](C(F)(F)F)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-NWOJRZRWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-UQNMOSDGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCCC1CC(=O)O
InChIKey: LIYMSLCFOJXHRD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccccc1)c1n2CCCC1CC(=O)O
InChIKey: TXIWKVXUKOLFMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 416.52, ALogP 3.94, HBA 6, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): CSc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: GLEGXNCPSWSVAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 418.97, ALogP 5.91, HBA 5, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): COc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: QXIWICPKPDEQLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.9, ALogP 5.2, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): CC(C)c1ccnc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: LZONHUSMVCYUJX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 449.4, ALogP 6.97, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): Cn1cc(S(=O)(=O)[C@H]2CC[C@@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: SLAWODYHZHIDLN-OQIWPSSASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.44, ALogP 4.05, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: SLAWODYHZHIDLN-NBEIKUQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.44, ALogP 4.05, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): Cc1c(C(=O)NC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KZPLHBOSKMQZGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.82, ALogP 6.64, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC(=O)C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CEOXINZWHIFSAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.79, ALogP 6.25, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC(=O)C2CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KHOZOUBMPWSKJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.76, ALogP 5.86, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC(=O)C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HSMQETNNZLFVEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.74, ALogP 5.47, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(CN(C)C)cc3)cc2)C(=O)O1
InChIKey: RJMDBPXEXJQOLC-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.42, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C)cc2)C(=O)O1
InChIKey: QVSVPQKKGJCUQS-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(O)C(O)Cc1c[nH]c2ccccc12
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 205.21, ALogP 1.16, HBA 2, HBD 3, PSA 73.32, QED 0.7
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIKey: MCSBRXMJQSHZOA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 543.48, ALogP 7.02, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): Cc1c(O[C@H](C)c2cccc(Cl)c2)cccc1C1CCNCC1
InChIKey: ASYJGQCBUDDSFS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.87, ALogP 5.26, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCC(Oc1cccc(C2CCNCC2)c1C)c1cccc(Cl)c1
InChIKey: HHRVQORAXYQVHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 343.9, ALogP 5.65, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1c(OCc2cccc(Cl)c2)cccc1C1(O)CCNCC1
InChIKey: DFIJOVAIPZDSLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 331.84, ALogP 3.8, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1cccc(Cl)c1
InChIKey: UISQTSABAGNQQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 316.83, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1cccc(F)c1
InChIKey: ITLDPPKHTIWSPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 300.38, ALogP 3.58, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1cccc(C(F)(F)F)c1
InChIKey: YECNKJKNQYEFGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.38, ALogP 4.45, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(C(=O)O)o1)n2CCc1ccccc1
InChIKey: XLIHMYPVGJXNDG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.35, ALogP 2.61, HBA 7, HBD 2, PSA 120.06, QED 0.57
Compound (SMILES): CCOP(=O)(O)c1ccc(-c2nc3c(N)ncnc3n2CCc2ccccc2)o1
InChIKey: QDGAHIBQMUNYHA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.37, ALogP 2.76, HBA 8, HBD 2, PSA 129.29, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)c1ccc(-c2nc3c(N)ncnc3n2CCc2ccccc2)o1
InChIKey: VJLQVDZSAKUJMO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.43, ALogP 3.8, HBA 9, HBD 1, PSA 118.29, QED 0.39
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: CLQWOCHQHSSRFZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: VPJCAJLVMQCQIC-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(C)C)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MSKXRVDXLRVKCB-BBBYAJCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 333.82, ALogP 3, HBA 4, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): Cc1c(/N=C2\NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: YGFLHEFMYLKXNU-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.75, ALogP 1.55, HBA 3, HBD 2, PSA 71.65, QED 0.82
Compound (SMILES): Cc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: BCRIHEXPHCZBDQ-BHQQRDBZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 304.78, ALogP 1.89, HBA 3, HBD 1, PSA 62.86, QED 0.86
Compound (SMILES): Cc1c(/N=C2\N(C(N)=O)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: HTRWURBNWYFPJF-PQXDSQRDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.78, ALogP 1.34, HBA 4, HBD 2, PSA 105.95, QED 0.81
Compound (SMILES): Cc1c(N2C(NC#N)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: NLFMMAXQPRCHGC-JIMMSKEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.81, ALogP 1.52, HBA 6, HBD 2, PSA 86.32, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccncc2)cc1
InChIKey: OHXOJKQHTRABPQ-FARCUNLSSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)occ(O)c2=S)cc1
InChIKey: JDHGPTDYDICLJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.36, ALogP 2.96, HBA 5, HBD 2, PSA 71.7, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)occ(O)c2=O)cc1
InChIKey: IVGSTMMMIBMQSJ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 2, PSA 88.77, QED 0.89
Compound (SMILES): CSCCC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: XSKRQUQMIKQJIM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.48, ALogP 3.36, HBA 4, HBD 4, PSA 111.29, QED 0.45
Compound (SMILES): CSCCC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2n1C)C(=O)O
InChIKey: LOJLGEFJUZEBHO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.51, ALogP 3.37, HBA 5, HBD 3, PSA 100.43, QED 0.51
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: KVTOGESHVLOYQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 59560 nM (pChEMBL 4.21999979019165)
Descriptors: MW 437.85, ALogP 5.73, HBA 4, HBD 1, PSA 68.54, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc1OC
InChIKey: ZKGPIRPNFSOEPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 449.43, ALogP 4.78, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc(OC)c1
InChIKey: DSFHWERIAUUWGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 52620 nM (pChEMBL 4.28000020980835)
Descriptors: MW 449.43, ALogP 4.78, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)NC2CC2)o1
InChIKey: IRDQUWWQIJMBRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 530.84, ALogP 6.74, HBA 6, HBD 1, PSA 85.84, QED 0.31
Compound (SMILES): CCCCNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OPSUQQMGGJWNKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 546.89, ALogP 7.38, HBA 6, HBD 1, PSA 85.84, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)NC2CCCC2)o1
InChIKey: SORPLSORLWLHFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 558.9, ALogP 7.52, HBA 6, HBD 1, PSA 85.84, QED 0.27
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)NN2CCCCC2)o1
InChIKey: BGTFBSXIYRTJTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 573.91, ALogP 6.98, HBA 7, HBD 1, PSA 89.08, QED 0.28
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KSSFIOAISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KBXCAEBGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-JYFHCDHNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-OZXSUGGESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WSDDLOFMSFDUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.55, ALogP 1.93, HBA 7, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: XWIOCCJHKJBFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.99, ALogP 2.82, HBA 5, HBD 3, PSA 139.19, QED 0.48
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc1
InChIKey: CZYYFGZIVHIVRS-LICLKQGHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.36, ALogP 2.17, HBA 5, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3cc(O)cc(O)c3)C2=O)cc1
InChIKey: USLOYQSLQVORJS-OVCLIPMQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.31, ALogP 1.57, HBA 5, HBD 3, PSA 99.1, QED 0.59
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1
InChIKey: RUURIPSNSWASMB-NTEUORMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 1.87, HBA 5, HBD 2, PSA 88.1, QED 0.66
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIKey: JEQRNAXGVJCWQV-NTEUORMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.34, ALogP 1.87, HBA 5, HBD 2, PSA 88.1, QED 0.66
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc1
InChIKey: BTDLPEHOWYMZIT-RIYZIHGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 1.88, HBA 6, HBD 2, PSA 97.33, QED 0.62
Compound (SMILES): NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KMQXREKGCPOVGN-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: PQASUWRZUBDZDW-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: VEQOEEQRVZZGQZ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): Cc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1
InChIKey: AOIBZBXINYLQJL-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): Cc1nccnc1C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: ZPLAZPCCTLCOKT-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.4, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.83
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1
InChIKey: DOHKHSZNXWSFJH-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.41, ALogP 2.57, HBA 5, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cc1cc2ncc(C(=O)N3CCC([C@H](N)Cc4cc(F)c(F)cc4F)CC3)c(C)n2n1
InChIKey: YIVYLALCDHULFS-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.46, ALogP 3.19, HBA 5, HBD 1, PSA 76.52, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-FQKPHLNHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-WRQOLXDDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): CN(C)c1cc2c(N(C)C3Cc4ccccc4C3)ncnc2cn1
InChIKey: NNMBCEAGVMXJQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.41, ALogP 2.69, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CNc1cc2c(N(C)C3Cc4ccccc4C3)ncnc2cn1
InChIKey: BMOFSKQJIBZZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.39, ALogP 2.67, HBA 5, HBD 1, PSA 53.94, QED 0.81
Compound (SMILES): CNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: CFPRFHJCKSKOOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.36, ALogP 2.65, HBA 5, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): COc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: LIFCGRIUBCJQDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 292.34, ALogP 2.61, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): c1ccc2c(NC3CCCCC3)ncnc2c1
InChIKey: CIFOBGKTSPXVQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 227.31, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): c1ccc2c(NC3CCCCC3)ccnc2c1
InChIKey: XRSBCRPPSASDNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 226.32, ALogP 3.98, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): c1ccc2c(OC3CCCCC3)ncnc2c1
InChIKey: QNXOLVQGDILPJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 228.29, ALogP 3.34, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIKey: KLPINZFXEORXKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.95, ALogP 5.05, HBA 4, HBD 3, PSA 98.18, QED 0.37
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1
InChIKey: QMOSZWRBPWANLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.93, ALogP 3.9, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1
InChIKey: GFQLPFCLODCAIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.99, ALogP 4.61, HBA 5, HBD 3, PSA 98.18, QED 0.37
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)(=O)CC1
InChIKey: JQWPVEAYMTUSRV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 511.99, ALogP 3.3, HBA 6, HBD 3, PSA 132.32, QED 0.36
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3c(F)c(F)c(F)c(F)c3F)CC1)C2
InChIKey: GXFSJNHTOIJFPZ-SIMDFCGZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.48, ALogP 5.15, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(Cl)cc3)CC1)C2
InChIKey: OAFJLOWOHQEVPD-ZNLUXHQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.97, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccccc3F)CC1)C2
InChIKey: IGYNDVNFAXCKFQ-ZNLUXHQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.52, ALogP 4.59, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: WFTJNWLBHXDWAN-BUVFEPMLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.96, ALogP 5.25, HBA 2, HBD 1, PSA 15.27, QED 0.77