lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)cc(F)cc12
InChIKey: SWFZBPQGMPYNOC-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.53, ALogP 4.44, HBA 6, HBD 1, PSA 85.47, QED 0.35
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: BEDDENNXVBITIQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.44, ALogP 2.89, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C
InChIKey: WTQARMXDFIUYMM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.51, ALogP 3.57, HBA 6, HBD 1, PSA 90.04, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: IRDBIIRYCSZMEB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.43, ALogP 2.63, HBA 6, HBD 1, PSA 93.7, QED 0.72
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)cc(F)cc12
InChIKey: DBKCFFQIWNFRMN-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 524.52, ALogP 4.58, HBA 6, HBD 1, PSA 85.47, QED 0.33
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1
InChIKey: SPQJQLMNHCRQEE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.55, ALogP 4.11, HBA 6, HBD 1, PSA 90.04, QED 0.6
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N
InChIKey: OHTIBTGUVJBMTO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.44, ALogP 2.66, HBA 6, HBD 1, PSA 104.6, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-HXUWFJFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4ccc5ccccc5c4)nc3c2)CC1
InChIKey: YGHQBPJCQBLHDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: JQXHBPGAMYZRJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by nonradioactive JNK3 assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1nc2cc(N3CCNCC3)ccc2[nH]1
InChIKey: ZZFKJYYGGSJGHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.43, ALogP 3.36, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/C(F)(F)F)C2
InChIKey: IWSZRDMRWOHUTO-AATRIKPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.87, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CNCC1c1cn[nH]c1C2
InChIKey: WOBJYEYEGSUVEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 6443 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.82, ALogP 1.32, HBA 4, HBD 2, PSA 78.09, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SSSYDLPRPJDBEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5654 nM (pChEMBL 5.25)
Descriptors: MW 416.91, ALogP 1, HBA 5, HBD 1, PSA 103.44, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CN1C(=O)CC[C@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha4beta2 nAChR in rat frontal cortex membrane
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.11, ALogP 6.26, HBA 6, HBD 2, PSA 73.39, QED 0.26
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.63, ALogP 5.06, HBA 7, HBD 2, PSA 86.53, QED 0.35
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
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(N(C)C)nc2c1
InChIKey: CCWKJFUTAIMLPZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 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 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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1675 nM (pChEMBL 5.78000020980835)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 538.7, ALogP 5.48, HBA 7, HBD 2, PSA 82.62, QED 0.29
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
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: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CC1SC(=N)NC1=O
InChIKey: IVZAPZJRKXNFAN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 313.36, ALogP 1.03, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: UIQLTFGWNIGNAW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.43, ALogP 1.99, HBA 6, HBD 3, PSA 105.84, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: BDVUQICGEYYKJS-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.44, ALogP 2.04, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: APXUQHGXSMWLMY-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.44, ALogP 1.98, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-CPGUEHHYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-GEYGSZSDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CN1C(=O)CC[C@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat frontal cortex membrane by scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
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: Q9NQB0
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): 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: Q9NQB0
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): 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: Q9NQB0
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: Q9NQB0
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): 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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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: Q9NQB0
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