lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnccc1-c1n[nH]c(CNc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIKey: AHHBKDVMDHSKFS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.47, ALogP 3.72, HBA 5, HBD 3, PSA 95.59, QED 0.44
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc4ccccc4c3)ccc21
InChIKey: COPFVBTWIUWDNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.52, ALogP 5.15, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3Cl)cc2C(F)(F)F)n1
InChIKey: UDTXIBGOBQYHDX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 373.74, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: BYPLENQTDSUBOC-TYNNKJBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 524.57, ALogP 7.12, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: UWAUWBRWRNCNBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 616.02, ALogP 4.17, HBA 11, HBD 1, PSA 185.45, QED 0.16
Compound (SMILES): CN(C)CCCC1(c2ccc(Cl)c(Cl)c2)OCc2ccccc21
InChIKey: MQLHVOGYGMSPAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CNCCN1CCC(NCc2cccc(Br)c2)CC1
InChIKey: ABDPRBUUKXKABU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.28, ALogP 2.22, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3cc(C)c(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: GUUGIMRNACHKSC-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 407.37, ALogP 3.28, HBA 5, HBD 0, PSA 63.39, QED 0.61
Compound (SMILES): CCOC(=O)C1CN(Cc2ccc(S(N)(=O)=O)cc2)CCC1Nc1nc(Oc2c(C)cc(C#N)cc2C)c2sccc2n1
InChIKey: LDZHTDNTTOSZIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 620.76, ALogP 4.49, HBA 11, HBD 2, PSA 160.53, QED 0.26
Compound (SMILES): CNc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
InChIKey: LSAATFWNJDQRQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.26, ALogP 4.38, HBA 7, HBD 3, PSA 115.2, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)CCc1cccnc1
InChIKey: RHCVBWCSBPNPLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 4.98, HBA 4, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1
InChIKey: BVOMLTQEDYNOMJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 520.99, ALogP 4.96, HBA 6, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): Cc1c(COc2cc(F)c(CNC[C@@H](O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UUBRFEROHJGRBO-FQEVSTJZSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to 15N-labeled human PD-L1 (18 to 134 residues) expressed in Escherichia coli BL21(DE3) by 1H-15N 2D HMQC NMR spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 499.51, ALogP 4.22, HBA 6, HBD 3, PSA 97.25, QED 0.38
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.Cl.Cl
InChIKey: POHCCWAHRSYSQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cc(F)ccn2)n1
InChIKey: RIWNRNHRTJIFQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cc(Cl)cc(C#N)c3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: FQJNFWHRRHDNQF-SKNBWCFCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.93, ALogP 4.55, HBA 5, HBD 1, PSA 80.63, QED 0.77
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)c1ccccc1)CC(=O)N2
InChIKey: HKEHFHGKBCNYFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.39, ALogP 1.66, HBA 7, HBD 3, PSA 130.48, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: JLVPMYOJLTYQMD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.47, ALogP 5.92, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)C2CC2)CC[C@]314
InChIKey: OZILLMNBXNRGSW-HAEYVOLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 504.58, ALogP 2.92, HBA 6, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: VVEANWZFVQFLAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.48, ALogP 4.05, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(F)cc([N+](=O)[O-])c3)c2)[nH]1
InChIKey: WBBWQYPLIVVBKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.45, ALogP 5.79, HBA 6, HBD 2, PSA 96.74, QED 0.22
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XHOHYOGYZFLIRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: WMEUENUUIMKKBN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.6, ALogP 3.73, HBA 10, HBD 2, PSA 156.66, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: BZFHYEXJWOLTQN-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.41, ALogP 3.52, HBA 4, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(=O)n(OC)c1ccccc21
InChIKey: YRWVTRIPDNRHAC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 580.07, ALogP 5.33, HBA 10, HBD 2, PSA 124.44, QED 0.23
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: RTMUDYKVYDHMOF-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.54, ALogP 5.52, HBA 5, HBD 1, PSA 79.55, QED 0.38
Compound (SMILES): CCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: FOVGNCPUPALUNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.3, ALogP 4, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: FIBMZGDQKAPHFA-XHQRYOPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.48, ALogP 2.08, HBA 7, HBD 2, PSA 158.18, QED 0.57
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: HJHWWMCYUBAEMZ-YADHBBJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(F)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: WAXRULNKFXABHC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 570.36, ALogP 2.72, HBA 7, HBD 6, PSA 200.95, QED 0.19
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccns2)C3=O)ccc2c1COC2=O
InChIKey: UMVYPSXZCLWWSG-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.53, ALogP 2.67, HBA 7, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: YAVZAMCCDJRPBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 369.47, ALogP 2.57, HBA 4, HBD 1, PSA 82.19, QED 0.9
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: ONLCKHSHCLIXOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.23, ALogP 4.77, HBA 5, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: BVJNDGHKNAKDQJ-MAIMLSHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1503.84
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: RPJGOVWDLAWXIW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.57, ALogP 6.61, HBA 8, HBD 1, PSA 97.92, QED 0.26
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(CC4CCCC4)CC3)cc12
InChIKey: FFEFPLRYPIORNK-UFHPHHKVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.63, ALogP 5.57, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)c1
InChIKey: XMOSMMITXIVLNE-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCN(C)CC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: INJUSSRMORXZTG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.49, ALogP 2.16, HBA 9, HBD 0, PSA 110.81, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1Cl
InChIKey: GHTLWGXNRBNHAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.96, ALogP 3.04, HBA 8, HBD 1, PSA 76.05, QED 0.69
Compound (SMILES): Cc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: XMAOASZNRJCMLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.38, ALogP 3.17, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1=O
InChIKey: GEHKBXSBIMMDPB-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.59, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.69
Compound (SMILES): O=C(NCC(=O)N1CC(F)(F)C(F)(F)C1)Nc1ccc2cnccc2c1
InChIKey: UFDKSBSTTLCMOV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human HEK293 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.31, ALogP 2.47, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC(N)CC3)nn2-c2ccc(C#N)cc2)on1
InChIKey: QPQBROFELPDTJR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIKey: TVHPIXFCPRZFCB-REWPJTCUSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 477.54, ALogP 3.58, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)CCO3)ccc2c1COC2=O
InChIKey: ZSIKCYKFYFSXOV-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 454.53, ALogP 1.16, HBA 9, HBD 1, PSA 97.13, QED 0.69
Compound (SMILES): Cl.NCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: REVSDLMBJLQMNI-QMGGKDRNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.62, ALogP 6.27, HBA 4, HBD 2, PSA 82.16, QED 0.3
Compound (SMILES): COc1ccc(NCc2ccc3c(c2)C(=O)C(=O)N3C(=O)c2ccccc2)cc1
InChIKey: YQIQREWAWUPUCT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A preincubated for 30 mins followed by TMB substrate addition by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 3.68, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C=CC(=O)N1C[C@H](C)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MWYBVUIRVLYACR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 2, PSA 65.2, QED 0.34
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: QANQJKCDHBTYRV-NRFANRHFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 4.15, HBA 3, HBD 1, PSA 69.97, QED 0.74
Compound (SMILES): CCCN1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QLQIHEIFJBGOFX-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.16, ALogP 5.36, HBA 7, HBD 1, PSA 71.08, QED 0.41
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O
InChIKey: GPMDDUDPGNYEJM-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 513.64, ALogP 3.61, HBA 6, HBD 3, PSA 129.22, QED 0.29
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WIIXGWHFMGSPBM-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.52, ALogP 1.55, HBA 10, HBD 1, PSA 95.95, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)CC2
InChIKey: MEPQERZLRAZRRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.52, ALogP 4.36, HBA 6, HBD 0, PSA 67.79, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIKey: AHCJCEUBJNDGRV-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.18, ALogP 7.5, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2
InChIKey: WFRDJXWKISASKT-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 328.5, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: YFOIZXNCLHFEBR-URAFIAKLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 298.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1111.31
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-XWYQMZBESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: IQEKJQLLVILLTE-PPOGYWQOSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1875.33
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 assessed as reduction in methyltransferase activity using histone 4 peptide as substrate in presence of [3H]SAM incubated for 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): Clc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: SCRQGWBROQONGF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
InChIKey: XPGSJIUQAJGTDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell membranes
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.54, ALogP 2.56, HBA 5, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1
InChIKey: JZWNOQPPTJNKSF-NFBKMPQASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455, ALogP 4.23, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4Br)cc3)cc2n1
InChIKey: UMGGFVAOWVEZEZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 48.53 nM (pChEMBL 7.309999942779541)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: GQELDQNCFLLRTB-RXFWQSSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: FWXRRJODQJLGKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 372.43, ALogP 2.36, HBA 7, HBD 2, PSA 121.19, QED 0.73
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIKey: DDVTXKLEPJCEAF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.65, ALogP 4.95, HBA 8, HBD 2, PSA 104.32, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIKey: BOVUCBVHLWEVEP-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using DBF as substrate by fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 537.86, ALogP 2.87, HBA 8, HBD 2, PSA 134.82, QED 0.33
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: YHLLCAIBRDSQHW-GXDHUFHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 2231 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.64, ALogP 4.57, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1
InChIKey: NTYXFJPDTRPPAO-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.44, ALogP 2.35, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(CC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: RNULHUYEVQEJOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.39, ALogP 5.81, HBA 7, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SWEBEQUEVFYZAA-WFFULSIGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 467.57, ALogP 4.72, HBA 4, HBD 2, PSA 91.22, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZKGKAWDFTFXALM-LOBLSJISSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1053.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCc2ccccc2CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: NUVGHJLAIHWGGS-YWWMHXMPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 2665.21
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: ONZRANZHTRDWNP-IDISGSTGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.57, ALogP 5.1, HBA 4, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): Cc1ccc([Se][Se]c2ccc(C)cc2N)c(N)c1
InChIKey: YJFPJDBLZBDYJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.22
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)n[nH]1
InChIKey: CXEXTVGTDZRKJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level after 5 days by mass-spectrometric method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncc4)[nH]3)c2)c1
InChIKey: XKLOPDYWVXDVPR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): COc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
InChIKey: KQJHVWDGXKAZTO-ZPKKHLQPSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.43, ALogP -1.09, HBA 10, HBD 5, PSA 176.26, QED 0.33
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12
InChIKey: XUCAJAOOHXXPKA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory Activity Assay: Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances were dissolved in buffer A (50 mM α,α,α-tris(hydroxymethyl) methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (0.1 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then the fluorescence value was measured (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).The IC50 was calculated from a dilution series of the test substance with the aid of the software, Symyx Assay Explorer (Symyx Technologies, Inc.).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 424.85, ALogP 2.05, HBA 9, HBD 2, PSA 127.99, QED 0.51
Compound (SMILES): CC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: IQHAXFGFDOOXRG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: HFQMXZLQLQQCKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 601.04, ALogP 4.24, HBA 10, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cc[nH]n4)cc23)CC[C@]1(C)N
InChIKey: JZTQMNBRZRSEFE-BEFAXECRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.46, ALogP 2.14, HBA 6, HBD 4, PSA 127.12, QED 0.56
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: CKNGDHCYMFLYDP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.36, ALogP 3.7, HBA 6, HBD 2, PSA 84.73, QED 0.57