lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: PWKDVHKBILWNMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.24, ALogP 3.53, HBA 6, HBD 4, PSA 108.47, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC
InChIKey: GZJUTIBRGWTYKA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 413 residues) expressed in Escherichia coli using [3H]cAMP as substrate preincubated for 10 mins followed by [3H]cAMP addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.48, ALogP 3.26, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1
InChIKey: QWJGFXHJEQDQOM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Induction of desensitization at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine induced current treated with compound prior to 100 uM acetylcholine challenge at -90 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 21.25 nM (pChEMBL 7.670000076293945)
Descriptors: MW 319.41, ALogP 2.92, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: VWSQKCWABXTTJT-NJVJYBDUSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.44, ALogP -0.24, HBA 6, HBD 4, PSA 116.09, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: PMRFSPCOEVKMMR-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIKey: FHISAROGPSYNME-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using HSSPHQS(PO3H2)EDEEE peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 262.32, ALogP 3.43, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: QCZIDGUQJGTHHZ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RYNBAFPPOYNLTL-SXEYMYQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3802.38
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQISNVQCRKRHME-ZJZGAYNASA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 702.88, ALogP 0.14, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: MYHNQIQWDRXLHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.26, ALogP 5.87, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: ZDOABTDZRAJXOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.32, ALogP 4.91, HBA 7, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIKey: JYPAWUMVEPMZMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.57, ALogP 3.4, HBA 8, HBD 1, PSA 70.82, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1
InChIKey: PCWHJLSDHHNXCV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.43, ALogP 2.54, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F
InChIKey: ZIRIXAUZCMGMRO-XCCPJCIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.68, ALogP 4.05, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: CPJKSKGAJPQEPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.63, ALogP 4.37, HBA 5, HBD 0, PSA 60.93, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMNGCOQBSMCHCQ-GXPAHXHVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 800.99, ALogP 1.19, HBA 9, HBD 8, PSA 230.95, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLZOZCRFCFLUBL-OPHLYHHLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 804.01, ALogP 1.8, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GTXTZXYNYFDAMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 286.38, ALogP 2.22, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: FDTJRQKLOALWEP-JBBQQGGESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate assessed as apparent first-order rate constant measured at pre-steady state by measuring Koff/Kon ratio by spectrophotometry
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 635.65, ALogP 1.66, HBA 8, HBD 6, PSA 200.59, QED 0.09
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: RLCMAMKDJBORHF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.62, ALogP 5.3, HBA 4, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): CC[C@@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HFZOLZVOTSSKSM-LPXYKDPNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant human MEG2 expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 2.67, HBA 5, HBD 1, PSA 80.23, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: UTMKCESTFUNMBI-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: DHXKRMSKXLDZGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 278.31, ALogP 2.68, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MVLMTUMRDASYMS-HJNRTMIDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 910.13, ALogP 5.19, HBA 9, HBD 6, PSA 182.45, QED 0.06
Compound (SMILES): CCCCCNc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: PTDSWDUOQMHWJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.52, ALogP 6.94, HBA 4, HBD 1, PSA 51.47, QED 0.24
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-LMIIKYDLSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: GLPYJCCEPJPDOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 410.48, ALogP 1.39, HBA 9, HBD 2, PSA 127.98, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc3c(cn2)nnn3-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
InChIKey: RGZFRJRRTRMCMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.88, ALogP 3.42, HBA 8, HBD 2, PSA 133.86, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: LAGUDYUGRSQDKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in CHOK1 cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 410.73, ALogP 5.13, HBA 3, HBD 1, PSA 41.03, QED 0.65
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: YEUXFGDNARDKIP-DBJQVROASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human full length KOR after 60 mins by radioligand-based scintillation counting
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: MSTJOBPAXRNQDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.49, ALogP 3.46, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JKCSCHXVWPSGBG-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1158.17
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12
InChIKey: KBQLQDPQEMFGCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 355.15, ALogP 3.8, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-QXSQOYFQSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S immunoproteasome beta 1 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: FMOQHLZNJFXULZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 17 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)Cc4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RTRLDILTCFOVAH-URNDPJOWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.63, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: ASOSBTLEHILKFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.58, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12
InChIKey: BMOUOZDRMBLNSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.39, ALogP 4.12, HBA 7, HBD 2, PSA 93.84, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c(F)c1
InChIKey: LRGTWWWEYFWZTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNHHYAUGZRLVFE-VVXZJABJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.567 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3926.4
Compound (SMILES): Nc1nc2ccc(C(=O)N(CCO)Cc3ccccc3)cc2s1
InChIKey: JCGWRQLDAHKJMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.51, HBA 5, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1
InChIKey: XVBHHFXDEUBMSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 346.81, ALogP 5.85, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CN2CCCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: VQYDMTVFQVMOIH-FNNAEHFOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 632.85, ALogP 3.9, HBA 6, HBD 3, PSA 120.14, QED 0.24
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: UCBIQZUJJSVQHL-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.53, ALogP 3.58, HBA 4, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: WEUZHCPYJDGQKN-AYSIYUGUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged linked West Nile virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by AbzGly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1863.3
Compound (SMILES): CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: XPULPVUOUDRKNB-SAEWTEAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.52, ALogP 5.95, HBA 2, HBD 2, PSA 56.33, QED 0.46
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5cccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VCMDBWMGCBGSNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as potentiation of mitoxantrone-induced cytotoxicity after 5 days by MTS/PMS assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1157.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RDRPZCMYRZXHKC-LVCVMNLTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.266 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3855.32
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1[C@H]1CC[C@H](C)CC1
InChIKey: IHSJJFRMGGAMME-UILWBTOOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1
InChIKey: PMHARNDBRDSPAO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human ful length N-terminal GST-tagged HDAC5 expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine as substrate by fluorescent microplate reader assay
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.28, ALogP 0.3, HBA 8, HBD 2, PSA 118.71, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Nc2ccccc2)c2ccccc2)cc1
InChIKey: KNDARAGEZKRGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 388.39, ALogP 3.34, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c23)[nH]1)C(C)C
InChIKey: OXGZSKDYWAHWDH-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 790.92, ALogP 6.75, HBA 9, HBD 4, PSA 183.87, QED 0.13
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: SPQWDVLQSPPBAJ-SNAWJCMRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 3 mins in presence of NADP by LC-MS/MS analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 518.64, ALogP 4.24, HBA 8, HBD 1, PSA 111.45, QED 0.44
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(CC)c3c2)c2cc[nH]c2c1=O
InChIKey: AZCFROYDWGJIHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.52, ALogP 3.41, HBA 6, HBD 1, PSA 85.15, QED 0.46
Compound (SMILES): O=C1Nc2c(F)cccc2S(=O)(=O)N1
InChIKey: ORDOVOAXLGQUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 216.19, ALogP 0.65, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): C[C@@H]1C(=O)N[C@](O)(Cc2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
InChIKey: LTIOSJQYEGEEHY-BLVKFPJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 1.24, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: SNJRVUBJSCKVLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.57, ALogP 3.82, HBA 8, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)C(C)C.Cl
InChIKey: KPHXTURAAXKZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 495.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: JWONIASAOUWOBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: QTSKVQLIRGIGDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.54, ALogP 4.18, HBA 7, HBD 2, PSA 94.97, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(F)(F)F
InChIKey: XEUNKMPLFQWICO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reduction in Akt phosphorylation at Ser 473 after 1 hr by alphascreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 507.52, ALogP 4.77, HBA 6, HBD 0, PSA 71.45, QED 0.4
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4ccccc4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: ZGFZEUQTWZGDLW-GHINOQSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 384.48, ALogP 2.86, HBA 6, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F
InChIKey: UXSXCPOKPQVIQX-DUZWKJOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 511.62, ALogP 4.83, HBA 5, HBD 3, PSA 108.8, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-LJQANCHMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFDCQQIKBDKMPF-FLAUDIHOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 3675.25
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: SYKBZXMKAPICSO-NSHDSACASA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: XFZDOSQYWUGODS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.44, ALogP 1.43, HBA 4, HBD 1, PSA 83.71, QED 0.87
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: PWKDVHKBILWNMD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 3.53, HBA 6, HBD 4, PSA 108.47, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1
InChIKey: QWJGFXHJEQDQOM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 319.41, ALogP 2.92, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIKey: FHISAROGPSYNME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.32, ALogP 3.43, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RYNBAFPPOYNLTL-SXEYMYQWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 3802.38
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQISNVQCRKRHME-ZJZGAYNASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 702.88, ALogP 0.14, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: MYHNQIQWDRXLHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 410.26, ALogP 5.87, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: ZDOABTDZRAJXOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.32, ALogP 4.91, HBA 7, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIKey: JYPAWUMVEPMZMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.57, ALogP 3.4, HBA 8, HBD 1, PSA 70.82, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1
InChIKey: PCWHJLSDHHNXCV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 324.43, ALogP 2.54, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMNGCOQBSMCHCQ-GXPAHXHVSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 800.99, ALogP 1.19, HBA 9, HBD 8, PSA 230.95, QED 0.12
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GTXTZXYNYFDAMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-arrestin2 recruitment assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 286.38, ALogP 2.22, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: RLCMAMKDJBORHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 516.62, ALogP 5.3, HBA 4, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): CC[C@@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HFZOLZVOTSSKSM-LPXYKDPNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 2.67, HBA 5, HBD 1, PSA 80.23, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: UTMKCESTFUNMBI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: DHXKRMSKXLDZGY-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B (unknown origin) ARTKQTAR(KMe1)STGGKAPRKQLA-NovaTagPEG-biotin/2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.31, ALogP 2.68, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-LMIIKYDLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29