lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(OC(F)(F)F)cc2)NC(=O)N1
InChIKey: DTIGUHWPYDGURI-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.35, ALogP 3.7, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2occc2c1
InChIKey: DIHNBIJLWDSARE-ZRJLEYOISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4 transfected in human microsome using PPR fluorogenic substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.63, ALogP 4.16, HBA 4, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CC(C)CNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: ILUUOTUPTJPGHD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.23, ALogP 1.76, HBA 4, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): CC(C)CN(C)C(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: GGTAXQZNSGHFEJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.26, ALogP 2.1, HBA 4, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: UNOCSFJUHMZNAU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.34, ALogP 3.13, HBA 4, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: ZGTBPFPYIIGPEC-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 625.88, ALogP 4.13, HBA 5, HBD 5, PSA 180.75, QED 0.16
Compound (SMILES): CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: KFRLQRLTAIRZDG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.46, ALogP 3.89, HBA 6, HBD 2, PSA 97.22, QED 0.36
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)CC1
InChIKey: OPRRBUYXVSMDBX-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 590.75, ALogP 1.96, HBA 6, HBD 6, PSA 191.14, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)cc1
InChIKey: ISIVCLJSXCJXFI-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): N#Cc1ccc(F)c(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: BZQBSCFCACXBMZ-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 548.56, ALogP 7.71, HBA 3, HBD 1, PSA 55.71, QED 0.26
Compound (SMILES): COc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1
InChIKey: KMHZSWOKFAORBT-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 350.47, ALogP 4.31, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccccc1
InChIKey: BHCROBUDGYXOFC-NRFANRHFSA-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.49, ALogP 5.16, HBA 3, HBD 2, PSA 44.37, QED 0.51
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccc(F)cc1
InChIKey: DMOJSPBEGXJTSX-NRFANRHFSA-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.48, ALogP 5.3, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(CC3CC3)CC4)cc2)c1
InChIKey: LDNCQUAOPIRLNF-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 544.6, ALogP 7.44, HBA 3, HBD 1, PSA 55.71, QED 0.27
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc([N+](=O)[O-])cc2)NC(S)=N1
InChIKey: QPCHBZQNLODOBU-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.42, ALogP 3.28, HBA 6, HBD 2, PSA 93.83, QED 0.37
Compound (SMILES): CN1CCN(CCCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: NJYWMJXFIMGVQL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.64, ALogP 3.11, HBA 6, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: PMTRYEMIYDPQRC-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 325.5, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: KLSKDJMVTVOREU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 2, PSA 110.57, QED 0.34
Compound (SMILES): c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VFUZEFVLUHADNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.63, ALogP 6.35, HBA 5, HBD 2, PSA 73.07, QED 0.3
Compound (SMILES): COc1ccc(CCc2noc(-c3cc4c(CCN(C)C)cccc4[nH]3)n2)cc1
InChIKey: UGVAJBNGOIFWCE-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 390.49, ALogP 4.12, HBA 5, HBD 1, PSA 67.18, QED 0.49
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(N(C)C)cc4)no3)cc12
InChIKey: ANHAYCHRLRNJNI-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 403.53, ALogP 4.17, HBA 5, HBD 1, PSA 61.19, QED 0.48
Compound (SMILES): CCCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1
InChIKey: ZAVZBIPECTVAJE-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 298.39, ALogP 3.27, HBA 4, HBD 1, PSA 57.95, QED 0.76
Compound (SMILES): O=C(c1ccncc1)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: LJJBSQURNXQCRI-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 462.38, ALogP 4.09, HBA 6, HBD 1, PSA 79.21, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccs1
InChIKey: ORCNDQDLFHQBRB-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): CNC(=O)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: JIMHRVUJVAYWAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 375.4, ALogP 3.53, HBA 6, HBD 3, PSA 78.94, QED 0.61
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3F)nncc2c1-c1ccccc1F
InChIKey: FFIJKSHMFVHCAE-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 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.3
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1
InChIKey: ZDXBWMUUIAZABH-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 368.36, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1
InChIKey: ZDXBWMUUIAZABH-HNNXBMFYSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.36, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(C)(C)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: KUTOSQWTZBPXJL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.29, ALogP 2.54, HBA 4, HBD 2, PSA 70.92, QED 0.75
Compound (SMILES): CCCCCC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: JIKHYYKSXSXRDY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.31, ALogP 3.07, HBA 4, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)c2sc(Cl)cc2N1)c1ccccc1
InChIKey: XUSQKHZVTSWKMN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Displacement of [3H]glibenclamide from human Kir6.2/SUR1 expressed in HEK293 cells in presence of 2 mM ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.87, ALogP 3.4, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=S1(=O)NC(NC2(c3ccccc3)CC2)=Nc2cc(Cl)sc21
InChIKey: NSHQOOIHPDLZQY-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.86, ALogP 2.96, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): N#Cc1cncc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: IJJCMSQNNRCBFX-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 531.56, ALogP 6.96, HBA 4, HBD 1, PSA 68.6, QED 0.28
Compound (SMILES): CC(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: DQRDAEGIDASIQJ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.51, ALogP 6.7, HBA 3, HBD 1, PSA 72.78, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(CC(=O)O)CC4)cc2)c1
InChIKey: XPPOJACWEWZEPW-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 548.54, ALogP 6.12, HBA 4, HBD 2, PSA 93.01, QED 0.29
Compound (SMILES): CN(C)CC(C)(C)CNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BJABRDLQNRAIQC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.61, ALogP 4.06, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2
InChIKey: AWKSCYYXWJOSAA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.47, ALogP 5.19, HBA 2, HBD 1, PSA 31.92, QED 0.54
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: WAXLJMZPFIHYPG-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 367.5, ALogP 5.2, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): c1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1NCC1CCCCC1
InChIKey: HMKZBWZSRGIVPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.72, ALogP 6.55, HBA 5, HBD 3, PSA 75.87, QED 0.27
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(C(F)(F)F)cc4)no3)cc12
InChIKey: RALLHNQWXKUZBJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.46, ALogP 5.13, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): O=C(O)c1ccc(CN(C(=O)c2cc(Cl)cc(Cl)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: QAWWDKODHQYNBE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.3, ALogP 6.31, HBA 5, HBD 2, PSA 90.73, QED 0.34
Compound (SMILES): N#Cc1ccc(CN(C(=O)c2ccncc2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: UUTVPZFWWRDNSL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.4, ALogP 4.57, HBA 6, HBD 1, PSA 90.11, QED 0.53
Compound (SMILES): CC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: MTHRWTWLVGUAJO-SNAWJCMRSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 110.57, QED 0.36
Compound (SMILES): Cn1ncnc1COc1nn2c(C3CC3)nncc2c1-c1ccccc1F
InChIKey: KWZFUKSTRXYXTQ-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.37, ALogP 2.52, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1
InChIKey: ZDXBWMUUIAZABH-OAHLLOKOSA-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 368.36, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(C)CCCC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: GIVCTRMYQCEGCH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.34, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: JYJDBVCYQJCOFY-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 581.79, ALogP 3.02, HBA 5, HBD 6, PSA 178.25, QED 0.18
Compound (SMILES): N#CCc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: URFPTQNJPKJMRA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.6, ALogP 7.76, HBA 3, HBD 1, PSA 55.71, QED 0.25
Compound (SMILES): CCN(CC)CCNC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: XFBHKDFRWTZZIS-UHFFFAOYSA-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 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.48, ALogP 5.01, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NCCN1CCCC1)c1ccccc1
InChIKey: ILRUSZMEABXELI-UHFFFAOYSA-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 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.46, ALogP 4.77, HBA 3, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(C(=O)C4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: LVYQOLUBUXEEHK-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.55, ALogP 7.09, HBA 3, HBD 1, PSA 72.78, QED 0.28
Compound (SMILES): Cc1cccnc1-c1nc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: ZRJPKYPNWMTVCP-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.4, ALogP 4.64, HBA 4, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2
InChIKey: KVKKEDOUFNAPMI-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.61, ALogP 2.15, HBA 7, HBD 5, PSA 139.2, QED 0.27
Compound (SMILES): CCNCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: FVGLFZIOTFXSLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.56, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): OCCn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: KQNPGUMEIULVJR-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 397.52, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): CC(C)(C)C1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: WUGLXMZHDFSWIQ-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 367.54, ALogP 5.12, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): COC(=O)c1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: HUQYQFBIFGUUQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.57, ALogP 4.35, HBA 6, HBD 2, PSA 90.14, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: ORNWYWCOZNEXMP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 484.42, ALogP 4.43, HBA 6, HBD 1, PSA 79.73, QED 0.48
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: DQYJAPNSBTXRKC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.83, ALogP 5.3, HBA 4, HBD 1, PSA 53.43, QED 0.62
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1
InChIKey: FKRHIHKGEICFHF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.36, ALogP 4.15, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CCCN(CC1CC1)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1
InChIKey: WDYANIOHSPXDGN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 384.32, ALogP 3.66, HBA 3, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: UQMMKLTYWZOZBD-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.3, ALogP 1.95, HBA 5, HBD 2, PSA 110.57, QED 0.37
Compound (SMILES): CCC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: LKWNKPNIQQNLME-AATRIKPKSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.38, ALogP 3.12, HBA 5, HBD 2, PSA 110.57, QED 0.34
Compound (SMILES): CCCC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: BEXZJJQVPWJPOA-VOTSOKGWSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.41, ALogP 3.51, HBA 5, HBD 2, PSA 110.57, QED 0.24
Compound (SMILES): N=C(N)NCCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JDNINFOPGNBPKV-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 563.73, ALogP 2.52, HBA 5, HBD 6, PSA 178.25, QED 0.12
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C#N)ccc4[nH]3)cc2)c1
InChIKey: YVBICYBCKCZIJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.59, ALogP 6.28, HBA 4, HBD 1, PSA 79.5, QED 0.37
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NCCN1CCCCC1)c1ccccc1
InChIKey: BHCROBUDGYXOFC-UHFFFAOYSA-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.49, ALogP 5.16, HBA 3, HBD 2, PSA 44.37, QED 0.51
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCCC1)c1ccccc1
InChIKey: VMOJBBXFYCGPAL-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.52, ALogP 5.55, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCNCCO)ccc2c1CCCC2
InChIKey: OROIQBSGYNTNRY-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.56, ALogP 2.45, HBA 6, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: MBLGEKUGKQDUMO-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 503.62, ALogP 4.39, HBA 6, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): CC(=O)OC1CN(C2Cc3cccc4cccc2c34)CCC1c1cn(C)c2ncccc12
InChIKey: CESTVULNPDJEOK-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 425.53, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2O)c2cccnc21
InChIKey: VOHINDSZXQXORW-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 383.5, ALogP 4.17, HBA 4, HBD 1, PSA 41.29, QED 0.56
Compound (SMILES): Fc1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: LRYKPJMJKRDDIX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): c1ccc(COc2ccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc3c2)cc1
InChIKey: VDSFUPFAWFPWHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: XUXKURHNQOEDOH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 495.27, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.52
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(-n2cnnn2)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: DPNWZPPZLOVQNG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.42, ALogP 3.62, HBA 8, HBD 1, PSA 97.03, QED 0.53
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)[n+]([O-])c1
InChIKey: LRDSQJZGXKXYJI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.36, ALogP 3.39, HBA 3, HBD 1, PSA 67.48, QED 0.44
Compound (SMILES): OC(c1ccc(N(CC2CCOC2)C(=S)N2CCOCC2)cn1)(C(F)(F)F)C(F)(F)F
InChIKey: RDBBVCHBQSBCCE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.44, ALogP 2.85, HBA 5, HBD 1, PSA 58.06, QED 0.53
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: IGXAHOUGRSJGEA-FQEVSTJZSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 465.48, ALogP 4.26, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1
InChIKey: HCVLQMDNMILQJN-FQEVSTJZSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.54, ALogP 3.56, HBA 7, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CC/C=C\COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: MTHRWTWLVGUAJO-PLNGDYQASA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 110.57, QED 0.36
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC)O2)O1
InChIKey: WFCHLTZXNCBOGZ-KNWPELBISA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.68, ALogP 6.3, HBA 4, HBD 2, PSA 58.92, QED 0.27
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC)O2)O1
InChIKey: AUCMVFPGZUARCL-VHNXJUCRSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=N)N)CC2)c(C(C)C)c1
InChIKey: KLEBFXRZYSRXSC-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 583.8, ALogP 3.27, HBA 5, HBD 5, PSA 169.46, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: XZWRXRGAHZNWCO-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 521.69, ALogP 2.99, HBA 5, HBD 4, PSA 142.37, QED 0.24
Compound (SMILES): N=C(N)NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)c1
InChIKey: BKCHBFZGPMTYRC-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NCCN1CCOCC1)c1ccccc1
InChIKey: XTOQDJQEIMRZFK-UHFFFAOYSA-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.46, ALogP 4, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=C2CCN(CC3CC3)CC2)c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1
InChIKey: HXVGUWPBXFYQMT-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 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.57, ALogP 7.57, HBA 3, HBD 1, PSA 55.71, QED 0.27
Compound (SMILES): CN(CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(=O)OC(C)(C)C
InChIKey: HCFHNDOXCICYDP-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 517.65, ALogP 4.73, HBA 6, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NDGAVXCYJLOILK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.5, ALogP 2.83, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): CCS(=O)(=O)CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: XEGVPNGBPGPLCK-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 397.41, ALogP 1.2, HBA 7, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)[nH]nc2c1
InChIKey: MGCGYHDGYBKVBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.33, ALogP 3.29, HBA 4, HBD 2, PSA 75.18, QED 0.53
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCCc4ccc(Cl)cc4)no3)cc12
InChIKey: GDPOHYFPYARYBW-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 408.93, ALogP 5.15, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: BLLBAGSMDDITHA-IPHXSNPTSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.49, ALogP 5.43, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: ABSRDOYMSUEBQQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.41, ALogP 4.65, HBA 5, HBD 1, PSA 62.66, QED 0.64
Compound (SMILES): CC(C)C(=O)N(CC1CCCO1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: WCKOTYXZYFJSGH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.38, ALogP 3.62, HBA 5, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: ZWSFKZZEYGSZRO-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 305.29, ALogP 1.79, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: DAVBMFYLYDYHHC-HXUWFJFHSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.93, ALogP 3.9, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)oc4c3=O)cn2)C1
InChIKey: LCLZDLHNBUWRJC-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.47, ALogP 4.2, HBA 7, HBD 0, PSA 67.4, QED 0.45
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)n(C)c4c3=O)cn2)C1
InChIKey: NZDZGLHHMZPWFD-FQEVSTJZSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.51, ALogP 3.95, HBA 7, HBD 0, PSA 59.19, QED 0.44
Compound (SMILES): CN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VLZBJMSSZWNYSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.53, ALogP 3.04, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCC)O2)O1
InChIKey: YECUSFRWCJOATD-GOSYQUBLSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.9, ALogP 9.43, HBA 4, HBD 2, PSA 58.92, QED 0.11
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1
InChIKey: JJPMRTIXVDUCCW-UCGFNCKJSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.55, ALogP 4.35, HBA 4, HBD 2, PSA 58.92, QED 0.51
Compound (SMILES): CC(C)N(CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(C)C
InChIKey: YKWWSOSEACKOKF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.64, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.67, ALogP 2.34, HBA 5, HBD 4, PSA 128.38, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
InChIKey: NIWIENJDMXAAME-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Reduction of matriptase-catalyzed pro-HGF to HGF processing
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.71, ALogP 1.95, HBA 5, HBD 5, PSA 169.46, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIKey: QACZHTZZUSYTGR-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 547.73, ALogP 3.25, HBA 5, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): COc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: LYGHVOBUJSJSHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.56, ALogP 4.57, HBA 5, HBD 2, PSA 73.07, QED 0.5
Compound (SMILES): CCn1cc2c(n1)N=C(NC(=O)Nc1ccc(C)cc1)N1NC(c3ccco3)=NC21
InChIKey: KLUKJFHFYARTGV-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 404.43, ALogP 2.89, HBA 8, HBD 3, PSA 112.08, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: QZSGUXROLZTHQT-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 476.48, ALogP 6.44, HBA 3, HBD 2, PSA 64.5, QED 0.33
Compound (SMILES): CN(C)c1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: LSXXGRSRXNOSOV-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 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)n1-c1cccc(C(=O)O)c1
InChIKey: USTNANUZEIRVQN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 531.23, ALogP 7.8, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Fc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: DVBJVGHTTIHWNV-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 370.47, ALogP 5.94, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): CN(C)C[C@@H](O)Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccc(F)cc21
InChIKey: HJYXTUROPMWWHU-RIBGEGAISA-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 471.62, ALogP 5.33, HBA 4, HBD 1, PSA 31.64, QED 0.41
Compound (SMILES): c1ccc2c(-c3nc4cc(OCCCN5CCCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: GFMYTWVSAZEZRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.45, ALogP 3.97, HBA 4, HBD 2, PSA 69.83, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: DLHYZQMLROULHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.44, ALogP 2.85, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCC(F)(F)CC5)cc4)n3)cc2)C1
InChIKey: KRYWDAJMWJBMNZ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.52, ALogP 5.82, HBA 5, HBD 2, PSA 88.25, QED 0.47
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(C#N)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: NOGSFGMZDTYZTJ-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 451.39, ALogP 4.52, HBA 5, HBD 1, PSA 77.22, QED 0.68
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: DAVBMFYLYDYHHC-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Activity at chimeric rat/human MCH1R by accumulation of GTPgammaS
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.93, ALogP 3.9, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): CCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: LBZHIWFHKQIDAE-NRFANRHFSA-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 445.95, ALogP 4.29, HBA 6, HBD 1, PSA 63.05, QED 0.5