lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1)C(N)=O
InChIKey: IIIAOCIDACPBMN-OYRHQHFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 616.68, ALogP -0.1, HBA 7, HBD 10, PSA 256.99, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(Cl)cc1)C(N)=O
InChIKey: CVVWWYJPDWRAEB-FULHUOFVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)cc1)C(N)=O
InChIKey: WVGXIMGLLVHHQR-FULHUOFVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(O)cc1)C(N)=O
InChIKey: FYUIPKSDJUFFLG-SDHSZQHLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 605.7, ALogP -0.26, HBA 7, HBD 9, PSA 241.2, QED 0.06
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-DFQJRSOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: WXDIKUQVSDMFFJ-FULHUOFVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 632.68, ALogP 0.02, HBA 8, HBD 8, PSA 264.11, QED 0.02
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5Cl)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: QNSYZPLZZGYLQU-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.11, ALogP 6.26, HBA 6, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): N#[11C]c1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-HSGWXFLFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccco5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: FXDXBYUZINJHRN-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 498.63, ALogP 5.06, HBA 7, HBD 2, PSA 86.53, QED 0.35
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(CF)c(C)s3)n2)n1
InChIKey: BHHGCAUKPABREW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.62, ALogP 4.76, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CCc1sc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)n2)nc1CF
InChIKey: OJWQJNHSFUJYHV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.64, ALogP 5.01, HBA 8, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): Ic1cccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)c1
InChIKey: DUYCYXZOEGDUNB-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ncc[nH]5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: BTWUCQCXSVMJKZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 20055 nM (pChEMBL 4.697999954223633)
Descriptors: MW 498.64, ALogP 4.19, HBA 7, HBD 3, PSA 102.07, QED 0.33
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: YAPPCPXCPKDGIM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Ic1ccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)cc1
InChIKey: SFIZDMBLVRMOCD-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: CCWKJFUTAIMLPZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 2, PSA 73.39, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIKey: BAHPJNWHTFCKKZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 522.7, ALogP 5.78, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(C)cc2n1
InChIKey: SKBSBBCMYNRFHX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 508.67, ALogP 5.83, HBA 6, HBD 3, PSA 82.18, QED 0.26
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5cccc(F)c5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: QWNBSJOCJVHVKS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC3)nc2c1
InChIKey: PZPRCQDQUVGRPJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.68, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: MNDIKUFVYLXDTF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 543.12, ALogP 6.12, HBA 6, HBD 2, PSA 73.39, QED 0.28
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCCC3)nc2c1
InChIKey: OWBJDMRAJLJHRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 534.71, ALogP 6, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCCCCC3)nc2c1
InChIKey: ALUJTNZFYZSCHV-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 562.76, ALogP 6.78, HBA 6, HBD 2, PSA 73.39, QED 0.25
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCN(C)C)nc2c1
InChIKey: DZFHAGXYMQJPCJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 565.77, ALogP 5.4, HBA 7, HBD 2, PSA 76.63, QED 0.25
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCCN(C)C)nc2c1
InChIKey: NCHIURPMMQKWET-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 579.79, ALogP 5.79, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN(C)CC3)nc2c1
InChIKey: HNYXJJXAZKNSEF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.75, ALogP 5.15, HBA 7, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCNC(CCO)C3)nc2c1
InChIKey: NZTGQIYRDGSGJX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 593.78, ALogP 4.56, HBA 8, HBD 4, PSA 105.65, QED 0.21
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC(N4CCCC4)CC3)nc2c1
InChIKey: DTQNBUHVSZINJH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 617.84, ALogP 6.47, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: DEGWZSAUWFEANH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.57, ALogP 3.9, HBA 6, HBD 2, PSA 73.39, QED 0.62
Compound (SMILES): COc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIKey: XUHLUGUZGFIDEE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.7, ALogP 5.48, HBA 7, HBD 2, PSA 82.62, QED 0.29
Compound (SMILES): CN(CCN1CCN(C2COOC2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: PFWZDYSBLPIXBI-GLRZTSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human DRD2 receptor by GTPgammaS binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.49, ALogP 2.2, HBA 4, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: GOZXIWWTPDNZDG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.65, ALogP 4.92, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): CCCCN1CCC(C(=O)Nc2ccc(CNc3nc(N(C)C)nc4cc(C)ccc34)cc2)CC1
InChIKey: GLOWDMOLCCSLRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 474.65, ALogP 5.07, HBA 6, HBD 2, PSA 73.39, QED 0.45
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C5CCCCC5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: YOTKDEFXCGRSLS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.69, ALogP 5.6, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: KPQJQZXAXPLRFI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: FKLPWLGTPVBKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 532.05, ALogP 3.22, HBA 9, HBD 0, PSA 72.71, QED 0.34
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: AWKZERSILQVXCP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.52, ALogP 4.49, HBA 6, HBD 2, PSA 84.12, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2ccncc21
InChIKey: YEGUVPNKCAHYEZ-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of human NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCOCC3)o2)ccc2[nH]ccc12
InChIKey: VMRZSNDAPJYPND-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.48, ALogP 4.58, HBA 6, HBD 2, PSA 90.11, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCSCC3)o2)ccc2[nH]ccc12
InChIKey: JTUGJZFQRMCZQW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.55, ALogP 5.3, HBA 6, HBD 2, PSA 80.88, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)nc2)ccc2[nH]ccc12
InChIKey: RCKVYOXLMHAPMO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.87, QED 0.48
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCCC3)o2)ccc2[nH]ccc12
InChIKey: GHCPXYAHSHXFSC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.51, ALogP 5.73, HBA 5, HBD 2, PSA 80.88, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCC3)o2)ccc2[nH]ccc12
InChIKey: FDIBZBJWWAQEFA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.48, ALogP 5.34, HBA 5, HBD 2, PSA 80.88, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
InChIKey: AOAWROOBGZLWJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 421.51, ALogP 0.9, HBA 9, HBD 0, PSA 72.71, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: RJWDXQQJQDKNAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 451.53, ALogP 0.91, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN(C)C)cc2)ccc2[nH]ccc12
InChIKey: DEAHYBLYNUJAIJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN(C)C)c2)ccc2[nH]ccc12
InChIKey: GQDKNFXTRUBAEB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)o1
InChIKey: OGFRRHMGGJQLRU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.5, ALogP 5.59, HBA 5, HBD 2, PSA 80.88, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: SNIZLDGVUOKDEA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.58, ALogP 5.27, HBA 6, HBD 2, PSA 84.12, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O
InChIKey: AEQRKKLCVSMSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 455.95, ALogP 1.55, HBA 9, HBD 0, PSA 72.71, QED 0.46
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
InChIKey: GQBKCNRAKIZTLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 1.21, HBA 9, HBD 0, PSA 72.71, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: YTAXZQBKZAMFER-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.58, ALogP 5.27, HBA 6, HBD 2, PSA 84.12, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C4CCCC4)CC3)c2)ccc2[nH]ccc12
InChIKey: PCMKNGBJTSLXPM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.62, ALogP 5.81, HBA 6, HBD 2, PSA 84.12, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: BIQBLMZWRXRLPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 465.56, ALogP 1.22, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NSAFBDJYALKWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.98, ALogP 1.86, HBA 9, HBD 0, PSA 72.71, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccccc2CN(C)C)ccc2[nH]ccc12
InChIKey: PFLNTCJFHFSURE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: GANDOFQJHIQVLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 497.6, ALogP 2.57, HBA 9, HBD 0, PSA 72.71, QED 0.36
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: AZEVIHVCFXQWCI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.98, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: AJWYNSXOWAWFRT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.98, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12
InChIKey: JNXDDALKPXMKQB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.59, ALogP 4.96, HBA 6, HBD 2, PSA 70.98, QED 0.46
Compound (SMILES): COc1c(OCC=C(C)C)ccc2ccc(=O)oc12
InChIKey: KBHJUIRMCYXTBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of mouse brain MAO-A
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 260.29, ALogP 3.15, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: PJGVITFBPVCDNT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.52, ALogP 4.99, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12
InChIKey: OBVZNBSDRAGXLG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.52, ALogP 4.99, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: IFNDRFYBHSYWBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 527.63, ALogP 2.57, HBA 10, HBD 0, PSA 81.94, QED 0.32
Compound (SMILES): C#Cc1cccc(-c2csc(CN3CCN(C)CC3)c2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: SJLWKRZGICWCDL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 438.64, ALogP 5.61, HBA 3, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: OLTHFAIHFDAJGG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.57, ALogP 5.14, HBA 3, HBD 0, PSA 19.62, QED 0.53
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12
InChIKey: WJUKBFDMOLVPQJ-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.63, ALogP 4.48, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
InChIKey: PFDXMBZDTBHXJB-QPJJXVBHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.62, ALogP 4.62, HBA 5, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(NC1(c2ccccc2)CC(F)C1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: XUDUEYXMIRRHJM-IYZJKTGWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.49, ALogP 5.37, HBA 3, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(C(F)(F)F)c2O)on1
InChIKey: NNDNJRNRAPEWFB-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.49, ALogP 6.15, HBA 4, HBD 2, PSA 75.36, QED 0.47
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)oc2ccccc12
InChIKey: SBALHPKLSNFVNC-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.54, ALogP 3.67, HBA 5, HBD 2, PSA 87.47, QED 0.6
Compound (SMILES): CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
InChIKey: BYOSWWXWRKDSMR-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.62, ALogP 3.76, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): CC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: FZEMPTLYQJKICO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.49, ALogP 4.78, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(=O)n(C)cc23)cn1
InChIKey: DGQYAOWRSYHPCE-ZXPTYKNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccccc12
InChIKey: OXMSFBSPAWXFTQ-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.5, ALogP 4.16, HBA 4, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2
InChIKey: JMNNUBSJEUEKKR-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.55, ALogP 3.11, HBA 5, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): O=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: RRZYXZCEHAPBIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.45, ALogP 4.75, HBA 4, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): O/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CFUPTNNNCZABDF-KRUMMXJUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.46, ALogP 4.75, HBA 5, HBD 1, PSA 57.95, QED 0.27
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)sc2ccccc12
InChIKey: BCUUMFKWBFDFPE-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.6, ALogP 4.14, HBA 5, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Fc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIKey: JFJGUHDHENWREH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.44, ALogP 5.31, HBA 4, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): O/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CFUPTNNNCZABDF-BGABXYSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.46, ALogP 4.75, HBA 5, HBD 1, PSA 57.95, QED 0.27
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIKey: FPPIDMVDDSIXTQ-ZXPTYKNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): Fc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIKey: KTRMFSXYMXPKHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.45, ALogP 5.26, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: IYEJAIHDFCXVRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.48, ALogP 5.29, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)oc2ccccc12
InChIKey: ZIXSCOJWKIXXJL-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 1, PSA 78.68, QED 0.6
Compound (SMILES): CO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: GOKWVWMOVLFRQZ-GDWJVWIDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.49, ALogP 4.92, HBA 5, HBD 0, PSA 46.95, QED 0.3
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)sc2ccccc12
InChIKey: LWQRVEMDGXOEIR-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.64, ALogP 3.96, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CTNRLCXTSKIWEA-FSRJSHLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.52, ALogP 5.31, HBA 5, HBD 0, PSA 46.95, QED 0.27
Compound (SMILES): OC(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: HTPPRDGEOSXUGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP 4.6, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cn1
InChIKey: RAVKUBUGSJSXIV-MKCFTUBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 482.51, ALogP 4.7, HBA 6, HBD 0, PSA 59.84, QED 0.29
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCC1
InChIKey: CKHBCJGIALZZLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.46, ALogP 3.13, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCCC1
InChIKey: LRRYERULOJFUIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 345.49, ALogP 3.52, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: RQQIFQXOKVSJMS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: ATCUKGSBKCZRMS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.44, ALogP 5.35, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)COC)cc3)cc2)cc1
InChIKey: YUZRPXRHVKPVGK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.52, ALogP 5.76, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)O)cc3)cc2)cc1
InChIKey: LONHCXUKBQXAMV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.52, ALogP 5.49, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CCC)cc3)cn2)cc1
InChIKey: OADMFFJPIQCVGY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.54, ALogP 6.31, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: SFQQUBOFNDDLMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Br)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: AWYWQMUBSMTLTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.29, ALogP 3.85, HBA 4, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: INDDCTQFCFNYFA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.41, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): c1cnc(N(Cc2ccc3ccccc3c2)C2CCNCC2)nc1
InChIKey: GSCMKUDZZALNHS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.42, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: DWBBFNBXAKCWFH-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.36, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: CAHLYYFONSQKDL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 375.47, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: QRXPINIRDJNWFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C4CC4)cc3)cc2)cc1
InChIKey: AYGWGWNIOWPSLC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.53, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.43
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CCCCC2C)cc1CN1CCOCC1
InChIKey: XIFPDGUTQDJQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 345.49, ALogP 3.38, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCCC1)[C@@H]1CCNC1
InChIKey: OSHSXYCWEWJREH-LJQANCHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C4CC4)cc3)cn2)cc1
InChIKey: JTYONEGOKGKLSZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.52, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): CCCCC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCCC)cc3)nc2)cc1
InChIKey: ZOBIVUMMPIBCGH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.56, ALogP 6.7, HBA 4, HBD 1, PSA 60.45, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(NC3CCOCC3)ncc(C(=O)N3CCOCC3)c12
InChIKey: PLRZTNAXMSYISJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 3302 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.42, ALogP 1.93, HBA 5, HBD 2, PSA 79.48, QED 0.89