lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3nc(N)c4nc(-c5ccco5)sc4n3)CC2)cc1
InChIKey: KRHWODOVQMCRFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 4536 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.52, ALogP 3.43, HBA 10, HBD 1, PSA 110.61, QED 0.46
Compound (SMILES): CC(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: IRQKJDXIOXGKIR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 532.7, ALogP 6.38, HBA 9, HBD 1, PSA 93.13, QED 0.28
Compound (SMILES): CC(Oc1cc(-c2cncnc2)cnc1N)c1cc(F)ccc1Cl
InChIKey: FATWIKWDMICKIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 344.78, ALogP 4.05, HBA 5, HBD 1, PSA 73.92, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: GRHZLQBPAJAHDM-SPRQWYLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 602.73, ALogP 4.26, HBA 7, HBD 3, PSA 115.35, QED 0.27
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: GHOSFOBBUGQTRM-WBMJQRKESA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(C)cc2)nn1
InChIKey: SWXWXTJVPKKJQB-UXBLZVDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3occc23)c1=O
InChIKey: BGQOHRSOMBQTCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.39, ALogP 1.89, HBA 5, HBD 2, PSA 93.34, QED 0.72
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VWOLTHFSWIIFKC-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 688.55, ALogP 5.67, HBA 9, HBD 2, PSA 138.52, QED 0.27
Compound (SMILES): CCCCNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: PTALNTOMYQXLAG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 323.4, ALogP 2.8, HBA 4, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CC2)cc1
InChIKey: JFANKCLDOFXHRQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.48, ALogP 8.48, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): CCc1cn(CCCc2ccc(OC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: YVHYZIQOIKANOE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 448.64, ALogP 5.43, HBA 6, HBD 1, PSA 44.01, QED 0.39
Compound (SMILES): CCOCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3N3CCOCC3)c2)nn1
InChIKey: BRHWJHSCHXXOTK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.53, ALogP 2.44, HBA 8, HBD 1, PSA 98.58, QED 0.57
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3ccccc3n2)CC1
InChIKey: MSXKDQJJTLQTRK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.46, ALogP 2.51, HBA 6, HBD 0, PSA 59.29, QED 0.83
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: QIEWJNWMOMSSDD-OAHLLOKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.52, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCRVCNMDDFQPJX-IRGGMKSGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 803.97, ALogP -3.3, HBA 10, HBD 16, PSA 394.52, QED 0.02
Compound (SMILES): CCN(CC)c1ccc2c(c1)C1=CC(=[N+](CC)CC)C=CC1=C2c1ccc(S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc2csc(=N)n2C)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)c[n+]2C)C(=O)NC2CCN(C)CC2)cc1S(=O)(=O)[O-]
InChIKey: KEOUZBKPWBFEBX-BNLBYEDMSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1206.55
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: WGSUOJIEVHEZAD-AMAPPZPBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 772.96, ALogP 3.83, HBA 8, HBD 5, PSA 171.45, QED 0.14
Compound (SMILES): Cc1ncc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIKey: SADWHDOUMIGRMY-ILSPQUDCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 102.99 nM (pChEMBL 6.989999771118164)
Descriptors: MW 611.77, ALogP 2.18, HBA 8, HBD 3, PSA 150.1, QED 0.28
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: PFEMKWMYFFJDAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.5, ALogP 4.92, HBA 5, HBD 1, PSA 46.62, QED 0.61
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): Clc1ccc2c3c1CCN3CCNC2
InChIKey: WMEVNRBPSZDLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 208.69, ALogP 1.81, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: VZYVMIVSGKLRLJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.37, ALogP 4.42, HBA 3, HBD 3, PSA 109.49, QED 0.56
Compound (SMILES): CC(C)(C(N)=O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: YYZIUIZQIMNJMB-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.53, ALogP 3.71, HBA 5, HBD 3, PSA 124.87, QED 0.47
Compound (SMILES): C[C@@]12C[C@@H]1CC(COc1cccnc1)N2.Cl
InChIKey: IPWKRIYJYYTEOL-PVNAWFOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1ccccc1CCC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: TYLKWSHZYCHATG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.02884 nM (pChEMBL 10.539999961853027)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): O=c1[nH]nc(C2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C2)o1
InChIKey: KEBIOFOEMBZZFW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.7, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@]1(Oc3c(ccc(OC)c3OC)[C@]1(C)O)N(C=O)CC2
InChIKey: ISIFDIITECFTMI-VXKWHMMOSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.44, ALogP 2.19, HBA 7, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: OUSFXXZFDQOXDO-QGZVFWFLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.85, ALogP 3.8, HBA 3, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(C(=O)O)cc2)CC1
InChIKey: YHHSTWFFSXUGJI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.52, ALogP 5.66, HBA 4, HBD 2, PSA 89.95, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(N)=O
InChIKey: JRTSFGRYHSHGEP-MJBXVCDLSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.48, ALogP -1.89, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): CNC(=O)c1csc(C2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: SYFLGRBSBZONAM-ADTLFGHVSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.58, ALogP -0.3, HBA 10, HBD 4, PSA 195.27, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
InChIKey: BWTFPMWBBQNGJF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 328.37, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): CCCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIKey: BXZWSYGJTYSMPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.52, ALogP 4.81, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(COC3CN(C#N)C3)c(F)c2)c1
InChIKey: BIQIEYTVFJJQNU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 312.34, ALogP 3.18, HBA 4, HBD 0, PSA 45.49, QED 0.8
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccccc1Cl
InChIKey: AMGNVNMVMJJETR-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.83, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIKey: UZXHORICGCDFBC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.46, ALogP 2.92, HBA 7, HBD 2, PSA 112.18, QED 0.53
Compound (SMILES): CC(C)c1cc2c(cc1O)CC[C@H]1[C@@](C)(CO)CCC[C@]21C
InChIKey: OSVUYUJBTBIGBL-XUVXKRRUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 4.52, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): N[C@@H]1CN(c2ncc(Oc3c[nH]nc3C3=CCC(F)(F)CC3)cn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: FLWBRMTVIUVPAP-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.45, ALogP 4.54, HBA 6, HBD 2, PSA 92.95, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC4COC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: RBDFEYJCLYYAMD-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.04, ALogP 3.21, HBA 9, HBD 2, PSA 141.51, QED 0.3
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: KJTCMLYTSGLTBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.34, ALogP 2.68, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCC2)CC3)c1
InChIKey: IGRMNQVNHGGSFN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 537.67, ALogP 5.09, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MSARRUIHERJAHX-NSVAZKTRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 665.82, ALogP 2.01, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): Cc1nsc(Nc2ncc(Sc3ccccn3)cc2Oc2ccccc2)n1
InChIKey: BPYMCNLKIVPLRZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.5, ALogP 5.32, HBA 8, HBD 1, PSA 72.82, QED 0.47
Compound (SMILES): CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C
InChIKey: IAEWOVRVIMVIKI-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.53, ALogP 5.26, HBA 4, HBD 3, PSA 56.76, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: UEOYRTWNORFJAG-QGZVFWFLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.83, ALogP 3.41, HBA 3, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LPHNTVVJNLEGGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.5, ALogP 3.58, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JVCQXJCACOCTST-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.34, ALogP 4.9, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): Cc1ccc(NC2=NCCN2)c2cc[nH]c12
InChIKey: BSMVKVIQVISMHM-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 1.85, HBA 3, HBD 3, PSA 52.21, QED 0.68
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: FINWLFMFLDVOFY-AWEZNQCLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.44, ALogP 1.99, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIKey: KFZMMZGJJTWWCC-WCADHIDISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.52, ALogP 5.32, HBA 5, HBD 0, PSA 79.53, QED 0.54
Compound (SMILES): Nc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCOCC2)cc1
InChIKey: OKSBMDVBJZOVIV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.39, ALogP 2.07, HBA 5, HBD 4, PSA 113.68, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2cccnc2)ncc1Cl
InChIKey: AEIDYKFCSCDMJC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc3ccccc3c2)n[nH]1
InChIKey: JSYJNFSCXPRGBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 439.49, ALogP 6.06, HBA 4, HBD 1, PSA 59.91, QED 0.33
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3c(C)cccc3C)CC2)c(=O)c2ccccc12
InChIKey: XWSQBZPYGQJAPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)Oc2cc(O)ccc21
InChIKey: VHCZWXXMSGKCKC-NSIKDUERSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant Haspin (470 to 798 residues) expressed in bacteria using Histone H3 and ARTKQTARKSTGGKAPRKQLA as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.27, ALogP 2.88, HBA 4, HBD 2, PSA 75.21, QED 0.67
Compound (SMILES): C=C1CC(CI)(c2ccccc2)OC1=O
InChIKey: LRFQOHDLAVEYSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.12, ALogP 2.82, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIKey: JRETUKHIQOMOCU-QMMMGPOBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.23, ALogP 2.92, HBA 7, HBD 2, PSA 118.69, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H]2CNc3cccc(CC(=O)O)c3O2)c1
InChIKey: HECONMODEBIAKY-RDGATRHJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 < 0.7 nM (pChEMBL 9.154999732971191)
Descriptors: MW 444.53, ALogP 5.04, HBA 5, HBD 3, PSA 93.81, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1OC
InChIKey: ZSPVXWNTFBEWSR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 437.47, ALogP 4.28, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1cccs1
InChIKey: GPGWJQHMLULRKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.55, ALogP 3.86, HBA 7, HBD 3, PSA 86.3, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRTSFGRYHSHGEP-RDBSUJKOSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.48, ALogP -1.89, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSCc2cc3cc(c2)CSC[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)C(C)(C)NC1=O
InChIKey: NPVQLUONYRGXER-VQQBFFDLSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3146.68
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C(F)(F)F)cc4)c3)C2)CC1
InChIKey: NCZXJSMDSSULMY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.57, ALogP 4.93, HBA 4, HBD 0, PSA 48.79, QED 0.37
Compound (SMILES): CC(=O)C1CCC(Cn2c(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)nc3ccc(C(=O)O)cc32)CC1
InChIKey: KKYWWJQQQXHEMS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 1166.1 nM (pChEMBL 5.929999828338623)
Descriptors: MW 660.6, ALogP 9.46, HBA 7, HBD 1, PSA 107.45, QED 0.16
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: PXHPXDYLMIZXSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.28, ALogP 3.89, HBA 4, HBD 3, PSA 86.32, QED 0.66
Compound (SMILES): N#CCC(=O)N1CCC2CN(c3ncnc4[nH]ccc34)CC21
InChIKey: QMRYMBDPVADAEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.33, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)CC1
InChIKey: QXYZNVSDYSPBKU-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 573.64, ALogP 4.11, HBA 8, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1nc[nH]n1
InChIKey: ZNTDVWRXVLTENT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.2, ALogP 0.88, HBA 4, HBD 2, PSA 83.03, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: PVSRCYUGLXXTCX-QPPBQGQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1OC1CCCNC1
InChIKey: MHUASFFQYUOBDL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 510.06, ALogP 5.2, HBA 6, HBD 1, PSA 71.53, QED 0.48
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: NCBVQDKXLNOBSE-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 208.24, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCCCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: WPDHBTFCFWMTHA-MQDBWYGVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 914.25, ALogP 3.91, HBA 10, HBD 8, PSA 238.53, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: OMJMFGNEULHCIP-NJBQKBHSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.68, ALogP -1.63, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): O=C1CSC(c2ccccc2)N1c1nnc(S)s1
InChIKey: NKZWYVONRKWUIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.41, ALogP 2.61, HBA 6, HBD 1, PSA 46.09, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc4ccccc4c3)CCOCC2)cc1
InChIKey: VNRCXPZNHIIBGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CN(CCc1ccccc1)C1CCc2cc(CO)sc2CC1
InChIKey: KXEOTKSBFLAVBI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.48, ALogP 3.66, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: RWNBPEMDAHCYQR-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.47, ALogP 3.93, HBA 8, HBD 1, PSA 111.89, QED 0.4
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: YXONDJBKEKNMHT-LNLSOMNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 542.51, ALogP 6.09, HBA 4, HBD 3, PSA 93.45, QED 0.23
Compound (SMILES): C=CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: VIOFJJIXYZYAFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.47, ALogP 1.87, HBA 6, HBD 1, PSA 53.4, QED 0.8
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VFTKWDYHOLDFGS-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 571.66, ALogP 2.77, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)c3cc(Cl)nc4ccccc34)c2)CC1
InChIKey: ZKCVHLUOZKPBBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 425.88, ALogP 3.8, HBA 6, HBD 1, PSA 91.61, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: UDPYTYLHKILXSJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 358.39, ALogP 1.6, HBA 6, HBD 4, PSA 100.05, QED 0.56
Compound (SMILES): CCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIKey: DAJSZNXVXQBLHP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.99, ALogP 4.16, HBA 4, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(CCc4ccc(S(N)(=O)=O)cc4)Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VSBFRYBQVSVEQT-RWJWSVIKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 281.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 810.85, ALogP -1.88, HBA 19, HBD 5, PSA 293.46, QED 0.08
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: ZSTZNGPOKKKVCT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 264.33, ALogP 3.04, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nn2)cn1
InChIKey: CDYZSDIRBQXFGC-XMMPIXPASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 437.51, ALogP 3.26, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccc[se]4)c3)cc1CC2
InChIKey: VWGFPXWBIHPPFF-FDALDRLYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 672.62
Compound (SMILES): CSCC[C@H](NC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
InChIKey: VUXCLHXSYVWEGK-IBWOJKGTSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1223.12
Compound (SMILES): O=C(O)c1cccc(CNc2ccccc2)c1
InChIKey: OYVGWXUICDQOKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 227.26, ALogP 3, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1
InChIKey: UDCRACJXCRXUNB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.87, ALogP 2.23, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): Cc1cc(Cl)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: FCQXMKXNNPOBKZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.88, ALogP 5.26, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OYOIAWKBJGRLED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)c(C)c1)c1ccccc1
InChIKey: QZVJOWZERRROFN-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 506.61, ALogP 5.57, HBA 6, HBD 2, PSA 75.6, QED 0.25
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cccs1
InChIKey: PCHSDJRKGJKOAG-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.27, ALogP 3.87, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCn1sc(=O)n(Cc2ccc(C)cc2)c1=O
InChIKey: KGCPMYZRLUSJRN-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.32, ALogP 1.45, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CO)CC1
InChIKey: ZBOWUNZOBLCBIG-CTYIDZIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.39, ALogP 5.45, HBA 7, HBD 3, PSA 104.57, QED 0.39