lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: HGVAQSWCWWCEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 3.55, HBA 9, HBD 0, PSA 126.97, QED 0.17
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: PORFXTNULPJUBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: FZCWJSIRPYGSIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O
InChIKey: MOGBASXXMDTQMD-CSKARUKUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.75, ALogP 4.49, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: OGOOFRAEIZJDSW-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): FCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: XTXVTJGNOBELJF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JJMQPXXODDTMDK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Binding affinity to EBP
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): FCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: IBFFGCSUILIKLO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 329.39, ALogP 4.36, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GMBDWVVKOABDAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 311.4, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)OC(CF)c1ccccc12
InChIKey: HFZMUQSGLRRVPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 325.43, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1OC2(CCN(C(C)c3ccccc3)CC2)c2ccccc21
InChIKey: OGVMKMWWCQCBBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 307.44, ALogP 4.83, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
InChIKey: LNSDBQZKTBJDIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.6, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CN(CC[C@H](N)C(=O)NCC#CC#CCNC(=O)[C@@H](N)CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BODMQLYPHFJVEV-CFHXMYHJSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 834.9, ALogP -5.39, HBA 22, HBD 10, PSA 355.34, QED 0.05
Compound (SMILES): CN(CC[C@H](N)C(=O)NCc1cccc(-c2cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NYVOEAIEBLJHAC-GOGOWKJJSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 939.05, ALogP -2.03, HBA 22, HBD 10, PSA 355.34, QED 0.04
Compound (SMILES): CN(CC[C@H](N)C(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@@H](N)CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MKXHZNUFJMPTAS-GOGOWKJJSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 939.05, ALogP -2.03, HBA 22, HBD 10, PSA 355.34, QED 0.04
Compound (SMILES): CN(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZJGNZRQBSYXIMV-NMWQYKIOSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 862.95, ALogP -3.7, HBA 22, HBD 10, PSA 355.34, QED 0.04
Compound (SMILES): CN(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WTGSTDTXFPUWFR-NMWQYKIOSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 862.95, ALogP -3.7, HBA 22, HBD 10, PSA 355.34, QED 0.04
Compound (SMILES): CN(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XXUIMNKTAWJIMN-ARTPSBNFSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.53, ALogP -1.01, HBA 11, HBD 5, PSA 177.67, QED 0.26
Compound (SMILES): C[N+](C)(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChIKey: XUSQXVVAPHZUGO-KCXUFOHNSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.57, ALogP -0.86, HBA 10, HBD 5, PSA 174.43, QED 0.24
Compound (SMILES): C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]
InChIKey: RXOYCKDWQSTVOC-GYKUFOSKSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 893.02, ALogP -3.41, HBA 20, HBD 10, PSA 348.86, QED 0.04
Compound (SMILES): C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]
InChIKey: IAYKKCCEUBEVBV-GYKUFOSKSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 893.02, ALogP -3.41, HBA 20, HBD 10, PSA 348.86, QED 0.04
Compound (SMILES): CCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VQBLFZWWKHYKDU-XKLVTHTNSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.48, ALogP -0.73, HBA 10, HBD 4, PSA 151.65, QED 0.42
Compound (SMILES): CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BHXTUNAYZWRUNW-ZACKKUECSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 950.08, ALogP -1.81, HBA 24, HBD 8, PSA 343.24, QED 0.04
Compound (SMILES): CN(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROWSUWMWDMPTSB-SJPUVACQSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 978.13, ALogP -1.03, HBA 24, HBD 8, PSA 343.24, QED 0.04
Compound (SMILES): CN(CCCC(=O)NCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NCZCWDXUOADVJF-FOFFUDTNSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 756.83, ALogP -3.27, HBA 20, HBD 8, PSA 303.3, QED 0.05
Compound (SMILES): CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JDIUYWLBPRHBCI-NWLZMPCLSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 770.85, ALogP -2.88, HBA 20, HBD 8, PSA 303.3, QED 0.05
Compound (SMILES): CN(CCCC(=O)NCCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGCCXHCMWIJPHX-DXWBXROUSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 784.88, ALogP -2.49, HBA 20, HBD 8, PSA 303.3, QED 0.05
Compound (SMILES): CN(CCCC(=O)NCCCCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MFEJXSLVZJXWLU-VCJUVLFBSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 812.93, ALogP -1.71, HBA 20, HBD 8, PSA 303.3, QED 0.04
Compound (SMILES): CCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChIKey: FLZBSWRZEYKGRZ-TYPIPZIPSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.51, ALogP -0.59, HBA 9, HBD 4, PSA 148.41, QED 0.39
Compound (SMILES): C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
InChIKey: IPTZBAHYWRVALJ-GYHDBSHOSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 980.15, ALogP -1.52, HBA 22, HBD 8, PSA 336.76, QED 0.03
Compound (SMILES): C[N+](C)(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
InChIKey: MLVBMAOQDBKZEB-DHCWPZGNSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1008.2
Compound (SMILES): C[N+](C)(CCCC(=O)NCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
InChIKey: IVSFOCIXXIYRKQ-CLYRIGIUSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 800.92, ALogP -2.6, HBA 18, HBD 8, PSA 296.82, QED 0.04
Compound (SMILES): C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
InChIKey: KAOTYCNYTUTTQG-SRPCAPLNSA-N
Target: Met repressor (SINGLE PROTEIN), Escherichia coli
UniProt: C3SIU2
Assay: Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 843, ALogP -1.42, HBA 18, HBD 8, PSA 296.82, QED 0.04
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: FEFGAECMIYQVFL-MUUNZHRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 515.66, ALogP 4.65, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cncs3)CC2)cc1
InChIKey: YQFXHACLUUPYTB-AREMUKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 521.69, ALogP 4.71, HBA 7, HBD 1, PSA 78.01, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: DTQRXXAMMSJGIJ-WJOKGBTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 542.7, ALogP 5.56, HBA 4, HBD 1, PSA 55.89, QED 0.36
Compound (SMILES): CN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: PSKBLTTURNPFTI-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 544.67, ALogP 4.15, HBA 5, HBD 2, PSA 76.12, QED 0.4
Compound (SMILES): O=C(Nc1cccc([C@@H](c2ccc(C(=O)N3CCC3)cc2)N2CCN(Cc3ccc(F)cc3)CC2)c1)C1CC1
InChIKey: LYTCXQWSMLSBBT-SSEXGKCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.66, ALogP 4.93, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: PWQQSPQAPCATHL-SSEXGKCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 525.7, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.41
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: CCJQAHGQHFUIAD-SSEXGKCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 525.7, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.43
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3nc(C)cs3)CC2)cc1
InChIKey: BZOKDMVHPRZDSW-MUUNZHRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.73, ALogP 4.8, HBA 6, HBD 1, PSA 68.78, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCOC)CC2)cc1
InChIKey: QUWPLISUQKXNEA-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCCOC)CC2)cc1
InChIKey: RKKSQATZLHJSAR-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): CCOC(=O)Nc1ccccc1[C@@H](c1ccc(C(=O)N(CC)CC)cc1)N1CCN(Cc2cscn2)CC1
InChIKey: QIUQYNYDAOLCOC-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(CC)CC)cc2)N2CCN(Cc3cscn3)CC2)c1
InChIKey: YXFFFQHZJOYHAQ-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccc([C@@H](c2ccc(C(=O)N(CC)CC)cc2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: BBOKUHUUNUYCGA-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccccc1[C@@H](c1ccc(C(=O)N(CC)CC)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: KNZOXZAJOJLVKT-GDLZYMKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 529.69, ALogP 5.04, HBA 6, HBD 1, PSA 78.01, QED 0.4
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1
InChIKey: ZLMMTVJZWSOPAL-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 518.66, ALogP 4.29, HBA 6, HBD 2, PSA 93.8, QED 0.44
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3c[nH]c(C)n3)CC2)c1
InChIKey: VPSNPANVSANEOB-HHHXNRCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 518.66, ALogP 4.29, HBA 6, HBD 2, PSA 93.8, QED 0.44
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: RKZCJFSJVDANFF-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 507.66, ALogP 4.32, HBA 7, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N3CCC3)cc2)N2CCN(Cc3cccnc3)CC2)c1
InChIKey: XSFBTECQJYZXLG-MUUNZHRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 513.64, ALogP 4.4, HBA 6, HBD 1, PSA 78.01, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: DUTWTXOACRXDLB-HSZRJFAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.6, ALogP 3.54, HBA 6, HBD 0, PSA 52.57, QED 0.57
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: FDLRWQBJULJDBB-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.57, ALogP 3.48, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2ccccn2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: JOLPIXRXMOTJNT-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.57, ALogP 3.48, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: SRMQELLGDPZQFB-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 536.7, ALogP 3.53, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN)ccc32)cc1
InChIKey: MCINVHFIHDLYBW-FGZHOGPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 468.58, ALogP 2, HBA 5, HBD 3, PSA 121.6, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN(C)C)ccc32)cc1
InChIKey: ZNOYQRSQFCISNC-DNQXCXABSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 496.63, ALogP 2.6, HBA 5, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCC4)ccc32)cc1
InChIKey: MSIPSZHIBCCSGJ-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 522.67, ALogP 3.14, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CC4)ccc32)cc1
InChIKey: USQATXCJYGCZGR-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 508.64, ALogP 2.79, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: XPJMUWMWMBUHEK-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.71, ALogP 3.67, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: CUIOWCCRZGUSSJ-NHCUHLMSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.54, ALogP 2.54, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: SIEJKXFADCTLLV-VQIMIIECSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.5, ALogP 2.22, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCc3ccccc32)cc1
InChIKey: AKDPJIDFZBYISG-WOJBJXKFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.51, ALogP 2.15, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1)CCC2
InChIKey: CLGAUZZJHBJRJP-FOIFJWKZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 469.56, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: XPRAJGHGQLOJGP-FOIFJWKZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.56, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: FENYKCKZUOCRCK-BPGUCPLFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.56, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3ccccc32)cc1
InChIKey: OODGKLLUCKVRQG-RTBURBONSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 441.51, ALogP 1.99, HBA 5, HBD 2, PSA 104.81, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCNc3ccccc32)cc1
InChIKey: VNTWPQGDVBJBNP-GFOWMXPYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 440.53, ALogP 2.02, HBA 5, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): CC(=O)N1CCC(NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: KSNACJQOSNJLIF-LWMIZPGFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.56, ALogP 1.96, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC(=O)Nc3ccccc32)cc1
InChIKey: AZKIYTNOVXKABQ-RTBURBONSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.51, ALogP 1.55, HBA 5, HBD 3, PSA 124.68, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCC(=O)c3ccccc32)cc1
InChIKey: HBLSCJXUQPCIIG-WOJBJXKFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.52, ALogP 2.18, HBA 5, HBD 2, PSA 112.65, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCC3(OCCO3)c3ccccc32)cc1
InChIKey: VWTHHXDMAPGFGO-FGZHOGPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 497.57, ALogP 2.2, HBA 6, HBD 2, PSA 114.04, QED 0.65
Compound (SMILES): Cc1cc(C2CC3CCC2N3)on1
InChIKey: GEEFPQBPVBFCSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cl.Clc1ccc(C2=CC3CCC2N3)cn1
InChIKey: SETVVPWWTLYICC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 206.68, ALogP 2.25, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): Cl.Fc1ccc(C2=CC3CCC2N3)cn1
InChIKey: UGLJRYNQHXPWHB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 190.22, ALogP 1.74, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)C2CCC1N2.Cl
InChIKey: OOMMFEFJZMOUBP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 172.23, ALogP 1.6, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): C1=C(c2ccccn2)C2CCC1N2.Cl
InChIKey: SCHAHVISRGTANN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 172.23, ALogP 1.6, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): C1=C(c2cccs2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIKey: NVHREHKVMZTBNY-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 177.27, ALogP 2.27, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): C1=C(c2ccco2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIKey: ATCOLZVHQWRDKH-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 161.2, ALogP 1.8, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C2=CC3CCC2N3)on1.O=C(O)/C=C/C(=O)O
InChIKey: OQDCRLXXZVFOJW-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.25, ALogP 1.37, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(C2=CC3CCC2[N+]3(C)C)on1.[I-]
InChIKey: KDYDVLJUWPKEQR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 205.28, ALogP 1.99, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 770 nM (pChEMBL 6.113999843597412)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: QXSCQRNRSYITIC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.36, ALogP 1.84, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): Cc1n[nH]c2nc3ccccc3c(N3CCNCC3)c12
InChIKey: SQMHFVRYKIIATJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.34, ALogP 1.83, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): Cc1cc(Cl)cc2c(N3CCNCC3)c3c(C)n[nH]c3nc12
InChIKey: NRLSVTKPEVVAHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 315.81, ALogP 2.79, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): Cc1n[nH]c2nc3ccc(Cl)cc3c(N3CCNCC3)c12
InChIKey: ZVZABYFRKPBBCU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.78, ALogP 2.48, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCCC3)c2c1
InChIKey: TVBJEQQNUXBLOO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.4, ALogP 3.73, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOCC3)c2c1
InChIKey: RREZBRULLHXGQL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.37, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCOCC3)c2c1
InChIKey: RAAOQLGZBGVHTC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.4, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.78
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCSCC3)c2c1
InChIKey: GULHHUZPYXNGEA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 328.44, ALogP 3.29, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCNCC3)c2c1
InChIKey: AANBVXHLXOAGRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.42, ALogP 2.54, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCN(C(N)=O)[C@@H](C)C3)c2c1
InChIKey: QZOPQHHJQNCUSY-NSHDSACASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 368.44, ALogP 2.33, HBA 5, HBD 2, PSA 100.37, QED 0.72
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOC(CO)C3)c2c1
InChIKey: SXZDCGIKAIIIRU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.4, ALogP 1.93, HBA 6, HBD 2, PSA 83.5, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(N)CC3)c2c1
InChIKey: YZQDAFRFANSERX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.42, ALogP 2.66, HBA 5, HBD 2, PSA 80.06, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(O)CC3)c2c1
InChIKey: RTCLTLAICFOEFG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.4, ALogP 2.7, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CN)CC3)c2c1
InChIKey: AJTOHJCCSZEGME-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 339.44, ALogP 2.91, HBA 5, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(C(N)=O)CC3)c2c1
InChIKey: KFSKZTQJYGPUET-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.43, ALogP 2.44, HBA 5, HBD 2, PSA 97.13, QED 0.75
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(NC(N)=O)CC3)c2c1
InChIKey: CYKLFNLBIIBPFK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.44, ALogP 2.37, HBA 5, HBD 3, PSA 109.16, QED 0.66
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCC(CO)C3)c2c1
InChIKey: JVYJAMBDANQBSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.43, ALogP 2.95, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccncc3)c2c1
InChIKey: WVFZLLHYILMVBO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 333.4, ALogP 3.74, HBA 5, HBD 2, PSA 75.72, QED 0.59