lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)C5CCC(C(C)(C)C)CC5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: UHPUEKMMMVHFPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.61, ALogP 5.63, HBA 5, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccco4)CC3)c(O)cc(O)c12
InChIKey: DMAWEGWCFGENSW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.48, ALogP 3.49, HBA 8, HBD 3, PSA 110.52, QED 0.43
Compound (SMILES): CNC(=O)c1[nH]c2nc(C)nc(Cl)c2c1C
InChIKey: WCYVLNRNCGIUCF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.68, ALogP 1.59, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Br)c1)CC2
InChIKey: QYAUUWJPEUPHAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccnc3)ncc2Cl)c1
InChIKey: GESFFVXKERNGNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.75, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1
InChIKey: JKGNEDMIYWJYDW-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human full length PDE3B expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.25, ALogP 3.87, HBA 4, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): CN(C)C1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: CRZQSSHPSOLJFR-GJZUVCINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ZFJFDRSQWHNSSJ-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12
InChIKey: FZTVSJNVRUKYST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 526.51, ALogP 4.91, HBA 7, HBD 3, PSA 97.38, QED 0.34
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: GUFULIKRPKOEFW-OYKKKHCWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 870.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 465.56, ALogP 3.32, HBA 7, HBD 2, PSA 119.44, QED 0.34
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2O)c2ccccc2O1
InChIKey: GRLDLIDXKCARRF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.31, ALogP 1.65, HBA 4, HBD 2, PSA 75.79, QED 0.9
Compound (SMILES): Cc1cc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: FIFLHWHKXGREIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 403.31, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C
InChIKey: UWVFTNIGIINRMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.54, ALogP 4.03, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): COCCC(=O)Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: YISNAISNLQBDTP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.39, ALogP 1.79, HBA 8, HBD 2, PSA 102.67, QED 0.64
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1
InChIKey: KPYGATPBCJCPEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 601.71, ALogP 4.43, HBA 11, HBD 4, PSA 146.9, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1
InChIKey: YWDTXSLPEZCSQO-ZJZGAYNASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cellular cathepsin C (unknown origin)
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 398.51, ALogP 3.7, HBA 4, HBD 2, PSA 88.71, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1
InChIKey: NRXATZZTUXBJOT-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.54, ALogP 3.77, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-LEWJYISDSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(C(F)(F)F)cc32)cc1
InChIKey: NLSSVOKSELRTJW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 25250 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.42, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC1Nc2cc(Cl)c(Cl)cc2-n2cccc21
InChIKey: OTERRZWCUBMXGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.13, ALogP 4.27, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WJODKZZQLZOOIT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.47, ALogP 2.88, HBA 4, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: HFVGFQXQSMMKCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.46, ALogP 5.25, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: LOGYUXUBXWIFBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUWYBNVINIPLRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 574.03, ALogP 5.01, HBA 8, HBD 3, PSA 145.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(N2CCNCC2)c1)OCCCCCCCCCCCCCC.Cl
InChIKey: IYJQGWHPRGYTPP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 672.1, ALogP 10.63, HBA 5, HBD 2, PSA 62.83, QED 0.07
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)CC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UGODXHKPBLIJKJ-OYDLWJJNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): Cc1[nH]nc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
InChIKey: JBADSYAFZBXNCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.6, ALogP 6.72, HBA 4, HBD 2, PSA 58.01, QED 0.3
Compound (SMILES): Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: BUJOWFVQKSZAON-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 631.59, ALogP 5.97, HBA 9, HBD 2, PSA 132, QED 0.12
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(CO)c2ccccc2)n1
InChIKey: AMDVBFFDMZTWJK-IRNAAHPTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 1.7, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1
InChIKey: SZEOXTMGYZKQHV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.87, ALogP 1.76, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4cccc(F)c4)cc3)=N2)cc1
InChIKey: GRRCEUHIAGYRDK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): N#Cc1cccc(NC2=C(c3cccc4ccccc34)C(=O)NC2=O)c1
InChIKey: KPRVTRYCSICYGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.35, ALogP 3.19, HBA 4, HBD 2, PSA 81.99, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(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.O=C(O)C(F)(F)F
InChIKey: JQJQAWUAAMNTIT-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccoc5)s4)cnc3c2)cc1
InChIKey: RMDPUXONYMESOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.52, ALogP 5.39, HBA 6, HBD 0, PSA 64.58, QED 0.39
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3nccnc23)n1)C(F)(F)F
InChIKey: LKOPVGNIFBUBBW-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.36, ALogP 3.66, HBA 7, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: FSELUFUYNUNZKD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.37, ALogP 3.18, HBA 10, HBD 2, PSA 114.6, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BFBROVVYIPVQJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 674.75, ALogP 6.14, HBA 11, HBD 0, PSA 118.15, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: NXKMNXKOYWLNIY-XRVIMFNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1035.68
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: CSRFCJGGOPHANM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 26668.59 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.51, ALogP 2.34, HBA 7, HBD 5, PSA 141.45, QED 0.15
Compound (SMILES): N#Cc1cccc(NC2=C(c3ccccc3Oc3ccccc3)C(=O)NC2=O)c1
InChIKey: KFWIRUUNWBMPHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 381.39, ALogP 3.83, HBA 5, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): CCC(CN(CC(=O)NC)C(=O)c1cc(C)c(=O)n(C)c1)c1ccccc1
InChIKey: ZGGABEHSCVFGRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.47, ALogP 2.08, HBA 4, HBD 1, PSA 71.41, QED 0.81
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12
InChIKey: NTIXCYUTHPYLGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.54, ALogP 4.5, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: NFPVRLYQHPGFKB-PSEIXFMMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.73, ALogP 4.86, HBA 11, HBD 0, PSA 140.73, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: MNRUUGFLGBMLCW-BQJGZSGRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 670, ALogP 7, HBA 4, HBD 4, PSA 92.92, QED 0.19
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: VHZIWOSOISZTJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.68, ALogP 4.5, HBA 5, HBD 2, PSA 94.74, QED 0.44
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: WTBPQDAPAUFMAX-JKSUJKDBSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): S=C=Nc1ccc(NC(=S)NCCCNC(=S)Nc2ccc(N=C=S)cc2)cc1
InChIKey: CRUNCEPLJSSZFD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Antagonist activity at rat P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced inositol-1-phosphate accumulation preincubated for 30 mins followed by UDP addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.66, ALogP 4.82, HBA 6, HBD 4, PSA 72.84, QED 0.25
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BECCUKCZBHNIBT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.69, ALogP 6.87, HBA 9, HBD 0, PSA 105.68, QED 0.1
Compound (SMILES): O=C(c1ncc(CNC2CCOCC2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: KAOPXESXRAWSHS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.59, ALogP 4.05, HBA 7, HBD 1, PSA 72.92, QED 0.6
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: MYDBFFMSHMOUEC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 477.54, ALogP 3.31, HBA 9, HBD 3, PSA 109.89, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C(C)=O)c1
InChIKey: MTYFTMGELMJBAZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.53, ALogP 3.62, HBA 8, HBD 0, PSA 100.38, QED 0.54
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIKey: NEEUNPHRBDQZAB-DLVCFXQMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.45, ALogP 4.31, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIKey: ALOSYUZXDLJDEX-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human full length PDE3B expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.28, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: CVIQKRAIZKFYNO-QLXARGDVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 597.98, ALogP 7.04, HBA 3, HBD 3, PSA 72.69, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-ZBMOXSJNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): C[C@](O)(CN(c1ccccc1)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AKYKJSORIJFXQN-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK-293 cells harboring GRE-LUC and CMV-renilla luciferase assessed as inhibition of transactivation incubated for 24 hrs in presence of R1881 by dual luciferase assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.43, ALogP 5.24, HBA 4, HBD 2, PSA 76.36, QED 0.5
Compound (SMILES): CC(C)n1ccc(Cc2nc(-c3cnc4c(F)cccc4c3)no2)n1
InChIKey: PNCSJEIBLVNGMB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.36, ALogP 3.79, HBA 6, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: DKZRCHUNHMOAJQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 3, PSA 119.56, QED 0.36
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: BAPOZHUCUVYSIB-YIEWKAQUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: KDMVHKJIOZDWAT-GDDXUJBHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 399.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.73, ALogP 3.52, HBA 6, HBD 2, PSA 117.34, QED 0.5
Compound (SMILES): N[C@@H]1CCCN(c2cc3cc(C(=O)O)ccc3c3cnccc23)C1
InChIKey: NCJUHYPZQYFZCM-CQSZACIVSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 321.38, ALogP 3.01, HBA 4, HBD 2, PSA 79.45, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: DINHQMAZFSERAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.42, ALogP 1.11, HBA 8, HBD 2, PSA 145.75, QED 0.61
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: AZSLZMAUZIBWOG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.52, ALogP 5.33, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
InChIKey: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.92, ALogP 4.94, HBA 7, HBD 3, PSA 96.98, QED 0.36
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1csc(C2CC2)n1
InChIKey: YIEKNMNDUPCROU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.57, ALogP 3.89, HBA 9, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: SQWVPTXCPBSMKG-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: NALRLAKWACZVGU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 32210.69 nM (pChEMBL 4.489999771118164)
Descriptors: MW 446.53, ALogP 2.39, HBA 7, HBD 5, PSA 141.45, QED 0.13
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)cc3Cl)cccc21
InChIKey: NNWFCZCRUYRGNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.33, ALogP 5.5, HBA 2, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1
InChIKey: QYTNVFFEEZRLCW-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.41, ALogP 2.23, HBA 5, HBD 2, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OMSYWTFGLFSMBY-IEZKXTBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.58, ALogP 4.13, HBA 4, HBD 5, PSA 145.51, QED 0.22
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MSWOWUREQODTRO-LQGLAIQGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): N=C(N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1C(=N)N/N=C/c1ccccc1O
InChIKey: NDDNJOIBDROFPF-AGGYBRLQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.47, ALogP 1.24, HBA 14, HBD 8, PSA 238.84, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: OWUGLCKBNARAPP-VPCYUHQDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.5, ALogP 3.11, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cc(OC(C)C)ccc2C)C1
InChIKey: RZQRFSYZDSHHJL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.63, ALogP 4.98, HBA 6, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AHPUFSBOAOYACP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.37, ALogP 2.11, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: SJVFDHNKYMMITG-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 expressed in HEK293 cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.36, ALogP 2.66, HBA 5, HBD 2, PSA 90.38, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: QFORCMNTWWLBOW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.95, ALogP 4.88, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1cc(CN)ccc1-c1ncc(OCC2CCNCC2)nc1-c1ccc(CN)cc1C
InChIKey: WQGWTOWHWWUZAX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.58, ALogP 3.72, HBA 6, HBD 3, PSA 99.08, QED 0.53
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ODKDWSQDDZTGDO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.55, ALogP 3.64, HBA 8, HBD 3, PSA 119.56, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1
InChIKey: KNSCGQXSALZQIG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 389.43, ALogP 2.43, HBA 8, HBD 0, PSA 92.54, QED 0.64
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2nn[nH]c2n1
InChIKey: ZVZNFFSLPNDHRU-KRWDZBQOSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.45, ALogP 1.51, HBA 8, HBD 3, PSA 119.56, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NO)cn1
InChIKey: DLHBDBXFHISPRC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 152.15, ALogP 0.51, HBA 3, HBD 2, PSA 62.22, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: GHEDXLYSCLPHRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.87, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1
InChIKey: RTWJZWFAMFOLDK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.14, HBA 6, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): CCc1ccccc1-c1cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc2c1OC
InChIKey: DPYYLXZATUSSII-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 493.56, ALogP 5.64, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: XLUWJXRVETXPPG-GGJGGFGGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.9, ALogP 5.82, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1
InChIKey: JEGVTIYREHRTLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.61, ALogP 4.87, HBA 6, HBD 1, PSA 86.35, QED 0.32
Compound (SMILES): CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LYTNPEBJVDYJIY-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.55, ALogP 3.93, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl
InChIKey: ADSSMWXJGIZKAA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.25, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2
InChIKey: XFLGSSQRQNMLNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.5, ALogP 3.76, HBA 5, HBD 2, PSA 85.59, QED 0.63