lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1
InChIKey: ZHPXUSDIAXKCGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: ZJHQVUWPGYYYDW-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 485.54, ALogP 4.67, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)sc4c3=O)cn2)C1
InChIKey: WKUKSXXIRVSPSN-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 437.96, ALogP 3.96, HBA 7, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CCN(CC)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RDDOXORJOJSXJL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC(c1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1)[C@@H](C)O
InChIKey: MGKWXTIOHURCAH-LZDYDXGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat DAT expressed in D8 cells
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 952.08, ALogP 1.32, HBA 12, HBD 10, PSA 313.04, QED 0.05
Compound (SMILES): CC[C@H]1CC[C@@H](OC(=O)C2=C(C)NC(=O)NC2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VMAFDRIMEKGECP-NPUFSNTDSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.44, ALogP 3.73, HBA 5, HBD 2, PSA 110.57, QED 0.45
Compound (SMILES): CC1=C(C(=O)Oc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: SEGORAIRDLPERB-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 2.83, HBA 5, HBD 2, PSA 110.57, QED 0.38
Compound (SMILES): CCCCC(CC)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CC)CCCC)O2)O1
InChIKey: OPEOKUVYFKNDIO-HADAQHGQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.79, ALogP 7.58, HBA 4, HBD 2, PSA 58.92, QED 0.2
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZKMNVMFJQHYVPV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.84, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLNWQCVTYJZHGE-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 507.66, ALogP 2.6, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): O=S1(=O)N=C(NC2(C(F)(F)F)CC2)Nc2cc(Cl)sc21
InChIKey: PWZNBODXISXXAG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.75, ALogP 2.56, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CCn1cc2c(n1)N=C(NC(=O)Nc1ccc(F)cc1)N1NC(c3ccco3)=NC21
InChIKey: OKNPJZSOVIIGEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 408.4, ALogP 2.72, HBA 8, HBD 3, PSA 112.08, QED 0.62
Compound (SMILES): CCn1cc2c(n1)N=C(NC(=O)Nc1ccccc1OC)N1NC(c3ccco3)=NC21
InChIKey: MCYMDBGBWFAQTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 420.43, ALogP 2.59, HBA 9, HBD 3, PSA 121.31, QED 0.6
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CCO)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: UKULPZWRMPMISI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.53, ALogP 6.15, HBA 4, HBD 2, PSA 75.94, QED 0.31
Compound (SMILES): CN(C)c1nnc(-c2cccc(-c3ccccc3)c2)n1-c1cccc(O)c1
InChIKey: LUUHHLNGWSPYFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2Cl)n1-c1cccc(C(=O)O)c1
InChIKey: MGKFUTZDCAGVBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.78, ALogP 7.28, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): Clc1cccc2c(C3CCN(CC4CCCCCCC4)CC3)c[nH]c12
InChIKey: PFOKKLNWASJYSD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.96, ALogP 6.36, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): Clc1cccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c12
InChIKey: OEGLFKRSUMLJAB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at ORL1 receptor expressed in HEK293 cells by calciun flux assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.93, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): c1ccc(COc2cccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c23)cc1
InChIKey: WDNZQFHFETZMGC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccccc4)no3)cc12
InChIKey: DTTZLQSODDMJAV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.11, HBA 4, HBD 1, PSA 57.95, QED 0.54
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(Cc4ccc(Cl)cc4)no3)cc12
InChIKey: SJPXQFZWQMXEET-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.88, ALogP 4.57, HBA 4, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: YPVDHPRIHVAPOT-STQMWFEESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.33, ALogP 1.36, HBA 3, HBD 2, PSA 78.91, QED 0.79
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccccn4)no3)cc12
InChIKey: NATDSJPVLINEQG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.5, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)C/C=C/c1ccccc1
InChIKey: VWMLDEXFDGYUGV-HXUSNMGPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 257.34, ALogP 1.84, HBA 3, HBD 2, PSA 78.91, QED 0.82
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: DYLWWKFXSFUWIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.5, ALogP 4.36, HBA 7, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccsc1
InChIKey: JWODBROOGAIDRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP 3.37, HBA 9, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccco1
InChIKey: KWBJTSIHFVATSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: IGTNDWINIZAURX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.38
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: WJAXWNATDNUXOF-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.36, ALogP 2.97, HBA 5, HBD 2, PSA 110.57, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccccc2)NC(=O)N1
InChIKey: NIRYAFJACFZZFX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.8, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: WRIFEQYWHAWZRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.48, ALogP 5.58, HBA 2, HBD 1, PSA 42.82, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)c(C1=CCN(C3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)CN
InChIKey: CTZWWIABADGLMN-YFIOFSHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 4.37, HBA 5, HBD 2, PSA 78.21, QED 0.48
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: ACVPPNXFXGZKPH-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: AQYYPSFZMCKSEL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: LRRYYLSDDWOPIE-LSLKUGRBSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 484.39, ALogP 3.06, HBA 6, HBD 2, PSA 97.22, QED 0.48
Compound (SMILES): N#Cc1cnc(O)c(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: IMMIYXMQLAQCFS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 547.56, ALogP 6.67, HBA 5, HBD 2, PSA 88.83, QED 0.27
Compound (SMILES): COc1cccc(-n2cnnc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: LFWAVNRDCVJWNS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CN(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1
InChIKey: GYCSOBHVCMWJAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): CC1CCCCN1CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: UIHDKMQRDLGFQA-UGNFMNBCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.52, ALogP 5.55, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c(C)cc2O)CC1
InChIKey: CYENRWZQGSRRDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 2, PSA 106.08, QED 0.49
Compound (SMILES): CN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VXNZQTZFKFJIJI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.56, ALogP 3.43, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCC4)CC3)c2c1
InChIKey: WZIFGARJUREPNL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 297.45, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCCCCCN1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: PFTBDOJJLQUYBG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12
InChIKey: RQIXEOXMOHDTLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: VORUGHSBRGMOOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cn1
InChIKey: BXGQMSIGOYPUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 61300 nM (pChEMBL 4.2129998207092285)
Descriptors: MW 408.31, ALogP 4.94, HBA 6, HBD 1, PSA 68.13, QED 0.6
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4cccnc4)no3)cc12
InChIKey: FGNYBQWSRGYYTI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.5, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(Cl)cc1
InChIKey: AVEAHVRCQRIZOC-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 265.74, ALogP 1.63, HBA 3, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccncc4)no3)cc12
InChIKey: TWXLJYXDDXKIFW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.5, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(CO)c1
InChIKey: NKSBSXBZWIZUKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 431.43, ALogP 2.8, HBA 9, HBD 1, PSA 103.25, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1
InChIKey: BJWCHPTVHBYZPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.42, ALogP 2.89, HBA 9, HBD 1, PSA 109.04, QED 0.44
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccn1
InChIKey: WXEWBVGLBRURRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3Cl)nncc2c1-c1ccccc1F
InChIKey: STGQCZPVHDLHAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccnc3)nncc2c1-c1ccccc1F
InChIKey: LYXHWNNDUVMWRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(C)cc2)NC(=O)N1
InChIKey: BJSUMLMDSZHURD-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.38, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: XDPHURJXGUXRQL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.35, ALogP 2.94, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(Cl)cc2)NC(=O)N1
InChIKey: JCOJPFHEPATSQD-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.8, ALogP 3.45, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Fc1ccc2c(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: OXZFNGHFFSZQER-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.46, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.47
Compound (SMILES): Clc1ccc2[nH]cc(C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: NRIVFQIOYWIUPX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.86, ALogP 5.2, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: DDFGGFJZDBWIBY-NUHJPDEHSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.4, ALogP 3.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): CC(C)CC(CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: DDFGGFJZDBWIBY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.4, ALogP 3.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
InChIKey: ADWNAWYRPYHKKB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cccc(-n2cnnc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: XAUBIRVVXYSHLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CC1CCN(CCN[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: LMXHEPMINMFJIS-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.52, ALogP 5.4, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: VNXCIXBMWXYBGT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 547.56, ALogP 6.84, HBA 3, HBD 1, PSA 76.02, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TXKLMMKEDBOWEE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.61, ALogP 4.21, HBA 5, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): c1ccc(Oc2ccc(CN3CCC(c4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: XKQJTYCXTBITAV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.5, ALogP 5.73, HBA 3, HBD 1, PSA 41.15, QED 0.48
Compound (SMILES): c1ccc2c(CN3CCC(c4c[nH]c5ncccc45)CC3)cccc2c1
InChIKey: OIAARQYDFVPWDI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.46, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): O=C(O)CC1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: UNTMCOZQSGVJBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.51, ALogP 6.14, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(COc4ccc(Cl)cc4)no3)cc12
InChIKey: COOPGBFJGAPBGH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.88, ALogP 4.55, HBA 5, HBD 1, PSA 67.18, QED 0.5
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
InChIKey: DPOJEFZKFIWUGN-ROUUACIJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human B721 cells by FACS assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccc(F)cc1
InChIKey: JHXTWTGOXRMYJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): CCN(CCC#N)C(=S)N(CC1CCOC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1
InChIKey: RVWURLOHGAYONF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.47, ALogP 3.76, HBA 5, HBD 1, PSA 72.62, QED 0.47
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccnc1
InChIKey: PNEOQFYBCKZRBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccncc1
InChIKey: OWENCIOAIROJMF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-[n+]3ccncc3)nncc2c1-c1ccccc1F
InChIKey: YCTZWWGYTRDQQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.39, ALogP 1.31, HBA 9, HBD 0, PSA 99.79, QED 0.41
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccco3)nncc2c1-c1ccccc1F
InChIKey: LODWVHSNNGQTKI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(Br)cc2)NC(=O)N1
InChIKey: CCWVFPDYMVJYLJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.25, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(Cc2cccc3ccccc23)CC1
InChIKey: AAVKSWRCTYHNEP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.94, ALogP 6.66, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: JRAMDMCEIDFGMQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.24, ALogP 1.31, HBA 4, HBD 3, PSA 121.57, QED 0.57
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(N)cc2)NC(=O)N1
InChIKey: XBGZMWSCMHNIBL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.37, ALogP 2.38, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: KSVDZJGPZOVPLR-FHZCQKLUSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 553.96, ALogP -1.37, HBA 11, HBD 8, PSA 261.75, QED 0.1
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(O)c(O)c1
InChIKey: CHSLRCSFKFQMCE-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.84, ALogP 0.77, HBA 7, HBD 6, PSA 185.76, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: DDFGGFJZDBWIBY-RWANSRKNSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.4, ALogP 3.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): CC(C)CC(C)(CC(C)C)OC(=O)CC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: KPWQUSYVHGMYLF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.48, ALogP 4.28, HBA 6, HBD 2, PSA 97.22, QED 0.34
Compound (SMILES): Oc1ccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)cn1
InChIKey: ZXKSAIRBLNKHSW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 522.55, ALogP 6.8, HBA 4, HBD 2, PSA 65.04, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(-c2nncn2-c2cccc(O)c2)cc1
InChIKey: UUMJQKKUJAZEEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: GMSUBXAFZHGFIG-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 563.59, ALogP 6.55, HBA 3, HBD 2, PSA 44.37, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: USSYDUMONYMLCI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 554.57, ALogP 6.12, HBA 4, HBD 1, PSA 89.85, QED 0.31
Compound (SMILES): CCCCN(CCCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HUNXNCJAZUBETG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.72, ALogP 5.77, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC[S+]([O-])CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: GLSZSQUYSPCBSW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.41, ALogP 1.53, HBA 6, HBD 2, PSA 133.63, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-LAUBAEHRSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CCN(C(=O)C(C)C)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: CHQDCYKUBGQVEA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.31, ALogP 3.46, HBA 4, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): CCCCN(C(=O)C(C)C)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: NYZBEJJPKODUPY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.37, ALogP 4.24, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): CC(C)C(=O)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: YIDQELFNDQVLCQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.37, ALogP 4.04, HBA 5, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1
InChIKey: WZZQANZKVKNNEP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.28, ALogP 3.4, HBA 3, HBD 1, PSA 53.43, QED 0.84
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cncnc1
InChIKey: KGAPFJAKCNSQOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 403.38, ALogP 2.09, HBA 10, HBD 0, PSA 108.8, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccoc3)nncc2c1-c1ccccc1F
InChIKey: LYZCPNJIFQNJQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccs3)nncc2c1-c1ccccc1
InChIKey: SBVOTVOGQYZEOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.44, ALogP 3.23, HBA 9, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: YLIZPJZHMRQRGC-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CSc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)cc1
InChIKey: GZOFPTJXAYPEIT-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.45, ALogP 3.52, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cc(I)ccc1N=[N+]=[N-]
InChIKey: XOZSROHJXDJOTN-NXSKXAQUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55-940 from human recombinant CB2 receptor in COS cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 606.51, ALogP 6.84, HBA 5, HBD 2, PSA 124.39, QED 0.04
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CTRDJXJTKDEONB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.26, ALogP 3.73, HBA 4, HBD 2, PSA 68.06, QED 0.6
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: AFNFUDZGKRZEER-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.26, ALogP 3.89, HBA 4, HBD 2, PSA 68.06, QED 0.7
Compound (SMILES): Oc1cccc(-n2cnnc2-c2cccc(-c3ccccc3)c2)c1
InChIKey: XGXZTGGFJHBJDN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: LTECCXMPHSQXLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 582.62, ALogP 6.9, HBA 4, HBD 1, PSA 89.85, QED 0.26
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC2CCCCCCC2)CC1
InChIKey: SQLQPFWDGFNBPE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.98, ALogP 6.67, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
InChIKey: OGLIFFKVFKYPEO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at ORL1 receptor expressed in HEK293 cells by calciun flux assay
Measurement: EC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 400.95, ALogP 6.76, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)[nH]nc2c1
InChIKey: RADDUEWPZUIFNK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: ZYJFERBFOURDFL-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.51, ALogP 5.19, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AEINVRKYWDZAKS-UZUQRXQVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.54, ALogP 5.58, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CC(C)C(=O)N(c1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: IWFFEEWIMXGVTJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.36, ALogP 4.78, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: LTNXSYWDKYQMPD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.38, ALogP 4.64, HBA 4, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CC(C)C(=O)N(Cc1ccccn1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: HZLFDOONUFKNDV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 427.37, ALogP 4.04, HBA 5, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CC(C)C(=O)N(Cc1nccn1C)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: ZOPDTZDAOOCUGI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.37, ALogP 3.38, HBA 6, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): C/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: HLMBJUUXHYFVEF-ONEGZZNKSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.33, ALogP 2.34, HBA 5, HBD 2, PSA 110.57, QED 0.37
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(F)cc5)sc4c3=O)cn2)C1
InChIKey: GGSZDPGQFROCRJ-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.5, ALogP 3.45, HBA 7, HBD 1, PSA 63.05, QED 0.55