lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: XGWXHMIKUSFVER-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 485.53, ALogP 2.8, HBA 9, HBD 4, PSA 154.53, QED 0.28
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: ASSZTGFDWPKORU-NIULTJEISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
InChIKey: LJBVJKRYRCGTBC-NBWFOSRTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of NO711 binding to human GAT1 expressed in COS cell membranes preincubated for 25 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 86.86, QED 0.45
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3CC(C)(C)O)ccn2)cn1
InChIKey: RBNXRNXSQJWDFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay buffer (50 mM HEPES pH 7.3, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20, 2 mM DTT) are dispensed into columns 1-23, than 5 μL of ATP and ULight-poly-GT substrate (PerkinElmer; TRF0100-M) mix in assay buffer is added to all wells (final assay concentration of the ULight-poly-GT substrate 200 nM). Each of the different EGFR enzyme form assays is available at low ATP (final assay concentration 5 μM). After 90 minutes incubation at room temperature 5 μL EDTA (final assay concentration 50 mM) and LANCE Eu-anti-P-Tyr (PT66) antibody (PerkinElmer, AD0069) (final assay concentration 6 nM) mix are added to stop the reaction and start the binding of the antibody. After additional 60 minutes incubation at room temperature the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the TR-FRET LANCE Ultra specs of PerkinElmer (used wavelengths: excitation 320 nm, emission 1 665 nm, emission 2 615 nm). Each plate contains 16 wells of a negative control (diluted DMSO instead of test compound; w EGFR enzyme form; column 23) and 16 wells of a positive control (diluted DMSO instead of test compound; w/o EGFR enzyme form; column 24). Negative and positive control values are used for normalization and IC50 values are calculated and analysed using a 4 parametric logistic model.
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.45, ALogP 2.28, HBA 6, HBD 2, PSA 101.09, QED 0.56
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of human Pancreatic elastase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Selectivity interaction (Kinase panel (enzymatic assay, literature)) EUB0001492b AAK1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 phosphorylation at Thr308 in EGF/insulin-stimulated human AN3CA cells incubated for 1 hr followed by stimulation for 15 mins by Western blot analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): CC(=O)Oc1c(C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IYCVIMNLFPKSNJ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 579.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: SKWKPUDZFINNSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.33, ALogP 2.27, HBA 5, HBD 1, PSA 95.69, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human recombinant FGR using Ulight-TK peptide as substrate measured after 60 mins in the presence of ATP by LANCE method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) by Alphascreen assay
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human Neutrophil elastase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using s-mephenytoin as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Selectivity interaction (NanoBRET assay (in HEK293T cells)) EUB0001492b AAK1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in EGF/insulin-stimulated human AN3CA cells assessed as reduction in phosphorylation at Thr246 incubated for 1 hr followed by stimulation for 15 mins by Western blot analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant FYN using biotinyl-beta amyloid beta amyloid beta AYQAEENTYDEYEN as substrate measured after 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) by Alphascreen assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Selectivity interaction (Kinase panel (enzymatic assay, literature)) EUB0001492b IRAK3
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to KDM4A (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Selectivity interaction (NanoBRET assay (in HEK293T cells)) EUB0001492b IRAK3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human A1 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human recombinant LYN using biotinyl-beta amyloid beta amyloid beta AKVEKIGEGTYGVVYK as substrate measured after 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Binding affinity to KDM5B (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0001492b ABAT
Measurement: Ki = 2622.51 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant LCK using Ulight-Poly GAT[EAY(1:1:1) as substrate measured after 10 mins in the presence of ATP by LANCE method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Binding affinity to recombinant human N-terminal KDM4B (1 to 348 residues) fused upstream with E31G-R71G-K105E/ePL-tagged C-terminal transfected in HEK293T cells measured after 30 mins by chemiluminescence based cellular target engagement assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 428.07 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant YES using biotinyl-beta amyloid beta amyloid beta AYQAEENTYDEYEN as substrate measured after 30 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Binding affinity to recombinant human N-terminal KDM5B (26 to 772 residues) fused with ePL-tagged C-terminal transfected in HEK293T cells measured after 30 mins by chemiluminescence based cellular target engagement assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Mus musculus
UniProt: Q60614
Assay: Antagonist activity at recombinant mouse A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD measured after 15 mins in the presence of ATP by LANCE method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 341.44 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Antagonist activity at recombinant mouse A1 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 using biotinyl-beta amyloid beta amyloid beta AAEEEEYFELVAKKK measured after 10 mins in the presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 4 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Antagonist activity at recombinant mouse A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 8 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Biochemical assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Antagonist activity at recombinant mouse A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 using Ulight-CAGAGAIETDKEYYTVKD measured after 60 mins in the presence of ATP by LANCE method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 16 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of phospho-IκBα in HeLa cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Antagonist activity at recombinant rat A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 50 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of expression of ICAM1 in HeLa cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at recombinant rat A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 100 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4209 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Dose response measurement (AAK1)
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 300 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Dose response measurement (GAK)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 1000 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Dose response measurement (IRAK3)
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of full length human wild type KDM5B transfected in HeLa cells assessed as decrease in demethylation of H3K4Me3 measured after 24 hrs by cell analyser based immunofluorescence assay
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: NanoBRET (SGC-FFM) (AAK1)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: NanoBRET (SGC-FFM) (GAK)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: NanoBRET (SGC-FFM) (IRAK3)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 16344.8 nM (pChEMBL 4.789999961853027)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39