lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(c1)CCN(CCCCCCCCCCN1CCc3ccccc3C1)C2
InChIKey: VJWBVWNQBLXWOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 9.91 nM (pChEMBL 8)
Descriptors: MW 404.64, ALogP 6.22, HBA 2, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): c1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)cc(CCCCCN3CCc4ccccc4C3)c1)C2
InChIKey: DLZBBBGYPNUCAC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 682.05, ALogP 10, HBA 3, HBD 0, PSA 9.72, QED 0.1
Compound (SMILES): c1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)c(CCCCCN3CCc4ccccc4C3)cc1CCCCCN1CCc3ccccc3C1)C2
InChIKey: KTHOUICBVFUICX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 883.37, ALogP 12.77, HBA 4, HBD 0, PSA 12.96, QED 0.06
Compound (SMILES): OCCCC1=CCCN(CCCCCc2cc(CCCCCN3CCC=C(CCCO)C3)c(CCCCCN3CCC=C(CCCO)C3)cc2CCCCCN2CCC=C(CCCO)C2)C1
InChIKey: NWDWARKIUYIWSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 915.45, ALogP 10.16, HBA 8, HBD 4, PSA 93.88, QED 0.04
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VSGDYFXFEPKTGU-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 559.59, ALogP 5.99, HBA 6, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YNBPQTVRDVQOFT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.45, ALogP 6.24, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIKey: QACJISVYBHWBSM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 515.53, ALogP 5.75, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QGUIDVPVMJAYTK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIKey: WQWMRDGYOCXAEA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1
InChIKey: XGQZZOMVBFUZNM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.53, ALogP 5.75, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1
InChIKey: APTSCLZAPPTCIL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIKey: XTOYWZSVBXBXSR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.53, ALogP 5.75, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)c1
InChIKey: GIFCIAYQABTKPW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1
InChIKey: SGYVANQNHBGWFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13xATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM beta-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 25C. with a 0.5 Î¼L volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 uL of the ATP/Tyr-Sox peptide substrate mix and monitored every 71 seconds for 60 minutes at lamda ex360/lamda em485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 481.94, ALogP 4.64, HBA 8, HBD 2, PSA 97.84, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: APHGZZPEOCCYNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) transformed in mouse BaF3 cells
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(Cc2nn[nH]n2)cc1
InChIKey: FQIHMSNTPCUEJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 378.46, ALogP 4.08, HBA 6, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(Cc4nn[nH]n4)cc3)c2c1
InChIKey: OXHKCSROASTWEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.5, ALogP 3.99, HBA 5, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(-c4nn[nH]n4)cc3)c2c1
InChIKey: NYFIBTRUTSLHFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.47, ALogP 4.07, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCc4nn[nH]n4)cc3)c2c1
InChIKey: YSFBRPKSLZZJHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.53, ALogP 4.19, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1
InChIKey: QLWJDADNAVASIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.5, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SBSCNZXSTNYRFW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 536.68, ALogP 5.51, HBA 6, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)c2c1
InChIKey: YZAQXCXJBZNAJC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1
InChIKey: BQLWDKQVDJDCRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: JCRACIQTBPKNNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 576.74, ALogP 5.57, HBA 6, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CS(=O)(=O)NC(=O)C4(c5c(Cl)cccc5Cl)CC4)cc3)c2c1
InChIKey: XZXWOTHXDSTNOF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 615.6, ALogP 6.87, HBA 5, HBD 1, PSA 83.55, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: LAYMRPNOHFPLQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 521.66, ALogP 4.82, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): CNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JIEGLGMKBRORCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 535.69, ALogP 5.08, HBA 5, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N4CCCC4)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: NJOGEUTXBVFHJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 575.76, ALogP 5.96, HBA 5, HBD 2, PSA 95.58, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(Cl)cc34)cc2)cc1
InChIKey: RGHPRBVJEZAKFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 590.55, ALogP 6.12, HBA 5, HBD 2, PSA 95.58, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1
InChIKey: FXQPEZRIFBHRPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 557.64, ALogP 5.09, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1
InChIKey: MLWXAWHTWHMUAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 624.11, ALogP 6.48, HBA 5, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1
InChIKey: WFKRGDPJQBYBAD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c2c1
InChIKey: ANRAKMNOGBONEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.62, ALogP 5.95, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(-c2c(C(=O)N(C)C)sc3c(C)cc(C)cc23)cc1
InChIKey: RFLCCBORSMQZKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.66, ALogP 5.8, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4ccccn4)cc3)c2c1
InChIKey: LSNPUSKSGBZRJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.63, ALogP 5.18, HBA 4, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): COc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: SOKXXCRNJNIPPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.7, ALogP 6.29, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4c(Cl)cccc4Cl)cc3)c2c1
InChIKey: XDELQGDTMHXIBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.53, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.27
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1
InChIKey: JITDPABHFPFTJJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 430.58, ALogP 5.33, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): [F-].[K+]
InChIKey: NROKBHXJSPEDAR-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by Lineweaver-Burk curves
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 58.1
Compound (SMILES): [Br-].[K+]
InChIKey: IOLCXVTUBQKXJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by Lineweaver-Burk curves
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 119
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: AMXOIJDKDUVATI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of [3H]E2 binding to human placental 17beta-HSD2 after 20 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.38, ALogP 3.58, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(O)cccc3c2)c1
InChIKey: KSRUBKOVBDZAMB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of [3H]E2 binding to human placental 17beta-HSD2 after 20 mins
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): NCc1cc(F)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: PFCYJHBCDYNXAM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.52, ALogP 4.64, HBA 4, HBD 2, PSA 70.83, QED 0.48
Compound (SMILES): NCc1cc(C(F)(F)F)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: FTSHHFSPOMIXMM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.52, ALogP 5.52, HBA 4, HBD 2, PSA 70.83, QED 0.39
Compound (SMILES): COc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: HJJHPNDUMFXUSH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.55, ALogP 4.51, HBA 5, HBD 2, PSA 80.06, QED 0.45
Compound (SMILES): NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: MAJZBHXGPRNRPK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.57, ALogP 3.96, HBA 5, HBD 3, PSA 96.85, QED 0.42
Compound (SMILES): NCc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: DCHBCRXYTVDVHS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.55, ALogP 3.99, HBA 5, HBD 3, PSA 91.06, QED 0.41
Compound (SMILES): COCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: HTTYROVIMQHHGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.58, ALogP 4.64, HBA 5, HBD 2, PSA 80.06, QED 0.42
Compound (SMILES): NCc1cc(C(=O)O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WYZPIVWJYBMBAN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.54, ALogP 4.19, HBA 5, HBD 3, PSA 108.13, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: HDKXIWYHUZPVLC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.56, ALogP 4.28, HBA 6, HBD 2, PSA 97.13, QED 0.4
Compound (SMILES): NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: VLCQJPKCYCQUAO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.55, ALogP 3.6, HBA 5, HBD 3, PSA 113.92, QED 0.41
Compound (SMILES): CO/N=C/c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: PAQDNLNFPXANND-OKCVXOCRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.58, ALogP 4.48, HBA 6, HBD 2, PSA 92.42, QED 0.3
Compound (SMILES): NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: QATMEWFFUSRNQT-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from CXCR4 in human CEM-CCRF cells expressing CD4 by liquid scintillation counting
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.51, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.51
Compound (SMILES): NCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: QIBXOVRDBODCRT-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from CXCR4 in human CEM-CCRF cells expressing CD4 by liquid scintillation counting
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.53, ALogP 4.56, HBA 5, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): NCc1cocc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: ZYRYBBGMNLVUJU-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from CXCR4 in human CEM-CCRF cells expressing CD4 by liquid scintillation counting
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.46, ALogP 4.09, HBA 5, HBD 2, PSA 83.97, QED 0.55
Compound (SMILES): NCc1ccncc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: JKNFQSCHMHWAQV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.51, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.51
Compound (SMILES): NCc1sccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: RDECLHUZVIIRRM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.56, ALogP 4.56, HBA 5, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): NCc1ccoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WZCODHDIGWESMW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.49, ALogP 4.09, HBA 5, HBD 2, PSA 83.97, QED 0.52
Compound (SMILES): NCc1occc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: GIRXCLXKZAXSDM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.49, ALogP 4.09, HBA 5, HBD 2, PSA 83.97, QED 0.52
Compound (SMILES): NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: RWGSANVCGKAHII-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 388.48, ALogP 3.48, HBA 6, HBD 2, PSA 96.86, QED 0.52
Compound (SMILES): NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: QATMEWFFUSRNQT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.51, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.51
Compound (SMILES): NCc1cscc1N(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: QIBXOVRDBODCRT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.53, ALogP 4.56, HBA 5, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): NCc1cocc1N(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: ZYRYBBGMNLVUJU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.46, ALogP 4.09, HBA 5, HBD 2, PSA 83.97, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@]3(C)C[C@H]12
InChIKey: UUCCDEBLQHHCHQ-XYTFPVCRSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.35, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@H]12
InChIKey: OVIILQQKQPCQTF-GGAZOKNXSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 25468.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: BOTWFXYSPFMFNR-PYDDKJGSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 296.54, ALogP 6.36, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: SEEYXMAOXPVGKQ-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 613.89, ALogP 4.94, HBA 4, HBD 4, PSA 131.6, QED 0.23
Compound (SMILES): CC(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: LFXWWGSRHLWXMM-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 655.92, ALogP 5.07, HBA 6, HBD 3, PSA 137.81, QED 0.25
Compound (SMILES): CS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: XOXBNFKSIDCMFB-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 691.98, ALogP 4.22, HBA 7, HBD 3, PSA 154.88, QED 0.25
Compound (SMILES): NS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: FGXOKBIHOOPRTG-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 692.97, ALogP 3.46, HBA 7, HBD 4, PSA 180.9, QED 0.22
Compound (SMILES): Cc1cccc2c1c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: FPHDKWKCIYCLSO-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: GWKUQIDUBUTSSN-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c2c1
InChIKey: AIMBUGRSRLAWJW-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1cccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c12
InChIKey: JQZDFLNJNAPFDP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: DDJGJQWKZJMZCL-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.79, ALogP 3.99, HBA 4, HBD 3, PSA 115.39, QED 0.45
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: HOJGBSXDHZVYRK-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 535.82, ALogP 4, HBA 5, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): CC(C)n1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZRGQDLKQXUUCDI-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.87, ALogP 5.05, HBA 5, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: GUUMCKWSSSZKEZ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.89, ALogP 5.46, HBA 5, HBD 2, PSA 104.53, QED 0.29
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: NFHXWCPPKPQNOC-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)c1cn(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: KBTNUFQFWHMFFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)n[nH]1
InChIKey: PLFIJQUNUOVBHD-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.87, ALogP 5.12, HBA 4, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): CC(C)c1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)s1
InChIKey: YTKRYQHBRMZPBN-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.92, ALogP 5.85, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIKey: CVXOYGQYPVWPFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1
InChIKey: QIHAPYRUKBWYGW-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4n2)C3)C(=O)O)nn1
InChIKey: UYUMTQVAGHXLJZ-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.44, ALogP 3.44, HBA 8, HBD 2, PSA 134.72, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)[nH]1
InChIKey: YGQRAJLJNWTQJX-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 605.46, ALogP 3.49, HBA 7, HBD 3, PSA 162.67, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1
InChIKey: PXWKZXMPCCTSLZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 605.45, ALogP 4.36, HBA 7, HBD 2, PSA 147.13, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)s1
InChIKey: HROSRSVATNBMRZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.52, ALogP 4.83, HBA 7, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)C1
InChIKey: QHTCEKBPRLPPSG-FXMQYSIJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.5, ALogP 3.79, HBA 6, HBD 2, PSA 137.23, QED 0.42
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIKey: ZFUMXBYGBAFQDS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1
InChIKey: RGEIPFNQDIMRPC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.53, ALogP 5.61, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1
InChIKey: GDZNQMSLCBZUND-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 511.51, ALogP 5.17, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1
InChIKey: YBFAIXASTVWMKJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 515.53, ALogP 5.61, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1
InChIKey: ATAZDKCXHQDNAJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.51, ALogP 5.17, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIKey: RLRIWRXDYMNEBK-HCGLCNNCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 571.64, ALogP 7.02, HBA 5, HBD 2, PSA 93.45, QED 0.29
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIKey: HDEDHPBSKOEMPW-AQYVVDRMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 567.62, ALogP 6.58, HBA 7, HBD 2, PSA 110.61, QED 0.26
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YUOWWVPIFXECSZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 593.48, ALogP 6.27, HBA 6, HBD 2, PSA 102.68, QED 0.21
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: JXOWRNXJRPAHHY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 589.46, ALogP 5.83, HBA 8, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: PPBZXPCGKJZRTM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GZYITZKAMSNQMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IQBYLOOYQGIZCS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HRIJGNOIUPZUGR-XMMPIXPASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.37, ALogP 5.65, HBA 6, HBD 3, PSA 113.68, QED 0.23
Compound (SMILES): O=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NCKNXZMACSRNIH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 588.38, ALogP 5.91, HBA 7, HBD 2, PSA 110.61, QED 0.23
Compound (SMILES): CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: SBJWFJAFNSJVJI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 607.51, ALogP 6.83, HBA 6, HBD 2, PSA 102.68, QED 0.19
Compound (SMILES): CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: UCXDATDHRBYGIQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.48, ALogP 6.39, HBA 8, HBD 2, PSA 119.84, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HRKSLEZCZMHWHK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 579.45, ALogP 5.88, HBA 6, HBD 2, PSA 102.68, QED 0.24
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LORODLFSXFMEIM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 607.51, ALogP 6.66, HBA 6, HBD 2, PSA 102.68, QED 0.15
Compound (SMILES): CN(CCC(=O)O)C(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QQONWYNNVABKJM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 607.51, ALogP 6.61, HBA 6, HBD 1, PSA 93.89, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCC(=O)O)cc3)n2)cc1
InChIKey: NMFRMPHVGDZOJQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 587.58, ALogP 4.77, HBA 7, HBD 2, PSA 127.59, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)n2)cc1
InChIKey: SSWZVBDKPXOVLR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 583.55, ALogP 4.33, HBA 9, HBD 2, PSA 144.75, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIKey: JLDQIPQTHIWMDE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 587.58, ALogP 4.77, HBA 7, HBD 2, PSA 127.59, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
InChIKey: VXGSKFJBVOVHRZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.55, ALogP 4.33, HBA 9, HBD 2, PSA 144.75, QED 0.27