lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: FOWKCJGRLFZWNL-NFQMXDRXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 635.17, ALogP 2.73, HBA 10, HBD 3, PSA 136.05, QED 0.32
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCCC3.Cl
InChIKey: RBGNVPUWQJDDCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)(C)O
InChIKey: HNIQOHAENJOHFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.59, ALogP 3.71, HBA 7, HBD 2, PSA 105.95, QED 0.53
Compound (SMILES): CCC[C@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: RSLQADYAPCRMLN-LBPRGKRZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.34, ALogP 2.42, HBA 5, HBD 2, PSA 90.38, QED 0.85
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)nc1
InChIKey: PDUSLCVHMYEIJN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.37, HBA 6, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LHVFNERWJYBEJN-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.37, ALogP 4.71, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): CCC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: SRUBUBRFJNWBTD-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: NOJTXOCBNIDXOG-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.43, ALogP 2.61, HBA 7, HBD 4, PSA 145.94, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: APTWGKDPPZDDFL-QAQDUYKDSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.85, ALogP 4.97, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: SXGKAPMKNHSXRE-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 659.07, ALogP 5.4, HBA 7, HBD 6, PSA 178.44, QED 0.11
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C(=O)OCC)cc1)C(=O)C(F)(F)F
InChIKey: VWFUHGNXIZJAQZ-JAIQZWGSSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.29, ALogP 2.33, HBA 7, HBD 1, PSA 94.06, QED 0.35
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)c3c[nH]c(=O)n(-c4ccc(F)cc4)c3=O)cc2)cn1
InChIKey: HJUISJINHOPYCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.47, ALogP 3.51, HBA 8, HBD 2, PSA 123.9, QED 0.37
Compound (SMILES): COc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: BECPDRSBQZULOY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.59, ALogP 7.91, HBA 4, HBD 1, PSA 60.69, QED 0.22
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: WGXZEYPOFOTRPN-AFESJLNVSA-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 CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1
InChIKey: AVMNZOQYOMPJPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.37, ALogP 3.95, HBA 5, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)CO2
InChIKey: HNCOLQHJDOMAFH-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.35, ALogP 1.93, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: DPQZGEFOGFSBPW-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 3.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CC1CC(N2Cc3cc(C(F)(F)F)ncc3C3=CN=C(NCc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)CC(C)O1
InChIKey: HEEKWVPLLAPTSI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.6, ALogP 4.05, HBA 8, HBD 1, PSA 91.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Br)CC2
InChIKey: AGUIOVNIFLIHLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C[C@H](CNC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIKey: NHHIFMSLOXYVBO-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.37, ALogP 1.71, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc4c(c3)OCO4)o1)CC2
InChIKey: PFJROLGBKYJNPU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.42, ALogP 3.89, HBA 6, HBD 0, PSA 70.37, QED 0.65
Compound (SMILES): Nc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: CBDWQCSPCBXORF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.69, ALogP 4.52, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CNCCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: ZINQDMVPWVWQNM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.56, ALogP 5.99, HBA 4, HBD 1, PSA 52.2, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-SFTDATJTSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
InChIKey: NBSJZWFDNFWQDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.63, ALogP 5.2, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): N#Cc1cnc(NCc2cncnc2-c2ccccc2)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: TXKSMXUHBNRXFZ-BGYRXZFFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.49, ALogP 3.74, HBA 7, HBD 3, PSA 106.75, QED 0.58
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cnccc2C(N)=N1
InChIKey: JOHPZDTZXLXEQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: MJLZXQPGFGKYKG-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.82, ALogP 3.21, HBA 4, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(C)O)n1)CN(C)CC2
InChIKey: XBOTWOHRVMSTQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 462.55, ALogP 3.29, HBA 8, HBD 4, PSA 125.63, QED 0.42
Compound (SMILES): COc1cc2c(NCC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JKEZOPHKGXCQKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 627.79, ALogP 6.12, HBA 9, HBD 3, PSA 112.33, QED 0.09
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)N1
InChIKey: WSKYBQWGBFYCDK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN([C@H]2C[C@@H](N=C=S)C2)CC3)cc1F
InChIKey: CYQHFYYGISHVDB-KDURUIRLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.48, ALogP 4.49, HBA 4, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: KBLVVQRHNWHKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.51, ALogP 6.19, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): Cc1cc(-c2c(C)nc(C)n2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: ZNGCWFPZUBLLOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NCC(c1ccccc1)c1ccccc1
InChIKey: RXKBMQMURVKQBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.65, ALogP 3.58, HBA 4, HBD 4, PSA 101.35, QED 0.18
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: WAUBVJRWQJBYNY-QCXYFFPESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OCCCN2CCCC2)c(Br)c1
InChIKey: GFGPTHSZSREHIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 563.33, ALogP 7.4, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Br)ccc32)cc1
InChIKey: NEUWQPUASIVOKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.27, ALogP 3.91, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): C=CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: SBIURVYFLXWBMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.49, ALogP 3.34, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): NCCCCC1(C(=O)O)CCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: MZQXZQRRRNTYIJ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 235.22, ALogP 1, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: QRQWDDMPTYZQIC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 3, PSA 101.3, QED 0.31
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: IJMWVBUONVBVDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 549.43, ALogP 2.67, HBA 9, HBD 4, PSA 147.31, QED 0.31
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CN5CCCCC5C(=O)O)c(OC)c4)c3C)c2C)ccc1CO
InChIKey: CMEVLNWZYWBKRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 565.71, ALogP 7.25, HBA 5, HBD 2, PSA 79.23, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(=S)oc2c1
InChIKey: NUMDWMDMUXZMHA-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 165.22, ALogP 2.8, HBA 2, HBD 1, PSA 28.93, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCC[C@@H]4N3)cc2)cc1
InChIKey: IXUTYJAXGFAXCL-MLCQCVOFSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 384.48, ALogP 3.31, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C(=O)O)cc3)CC2)cc1
InChIKey: RGQGZPGNTYBYOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.58, ALogP 4.77, HBA 6, HBD 2, PSA 94.18, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[K+]
InChIKey: BOUVRTQCCOLTMO-KVIMGBSASA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME(Edan) as substrate followed by compound addition by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: KQUPLJMLAKQTEG-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.45, ALogP 5.08, HBA 2, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COCCN(C)C(=O)C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1
InChIKey: YSPVNMSTOKLCOU-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 569.75, ALogP 4.15, HBA 8, HBD 1, PSA 98.16, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: MOXXHXUPYUFVOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 218.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.47, ALogP 1.08, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3ccccc3)CC2)(C2CC2)N1
InChIKey: CGABQNPHDLBFSJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.44, ALogP 2.16, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CCC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NALUOARTEHUZNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.57, ALogP 5.04, HBA 8, HBD 2, PSA 124.32, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIKey: QVKLNBIURDBXIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.6, ALogP 3.39, HBA 8, HBD 1, PSA 104.73, QED 0.72
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1
InChIKey: CAVQKELZJYSUST-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.43, ALogP 4.59, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc12
InChIKey: YUVLMYMBEWNHPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 42.39 nM (pChEMBL 7.369999885559082)
Descriptors: MW 636.74, ALogP 4.18, HBA 10, HBD 2, PSA 146.71, QED 0.27
Compound (SMILES): Cc1cc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1C(=O)O
InChIKey: WAXBIGNQIHRRQY-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.53, ALogP 5.42, HBA 5, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: ICNWHAGEHMQKDC-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 487.56, ALogP 2.81, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): O[C@H]1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: NYRRFAAEZAYTHH-SFHVURJKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2cccc(C)c2)c1
InChIKey: GIJCIVVENPCQJN-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 22870 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.38, ALogP 3.63, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CCN(C(C)=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: OFJIOROLIBXHGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.67, ALogP 4.1, HBA 5, HBD 2, PSA 94.74, QED 0.46
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-c4ccnn4C)c3)c2c1
InChIKey: DPRIFOPXEZXAOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.21, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: YCJRKXQUAGNADJ-JGCGQSQUSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.71, ALogP 3.69, HBA 11, HBD 2, PSA 109.27, QED 0.28
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)OC)ccc2Br)c1=O
InChIKey: YLRRGRLUNMSFLF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc2c1OC[C@H]2c1ccccc1
InChIKey: XHHXXIGKGHESEQ-YYWHXJBOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.51, ALogP 1.78, HBA 6, HBD 3, PSA 111.91, QED 0.57
Compound (SMILES): CCCC(c1nc2cccc(Br)c2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: MHQZDIZEHXXDPX-VMZNBEPHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(OCC(C)C)cc3)o1)CC2
InChIKey: UROSZWRSYQUNNB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 435.52, ALogP 5.2, HBA 5, HBD 0, PSA 61.14, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(OC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MGXWTDJFLJIUGX-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 542.51, ALogP 6.64, HBA 6, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): CC(=O)c1cccc(N/C(=N/O)c2ccc3occc3c2)c1
InChIKey: QVHGWDWUKCQJKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 3.88, HBA 4, HBD 2, PSA 74.83, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1)C(c1ccccc1)c1ccccc1
InChIKey: ZXMUIRBSTBAFID-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.58, ALogP 3.91, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CC(C)[C@@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: YSLBIQIMRUSEHO-YTWAJWBKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.18
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: PDVPIZIGHONHFG-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 653.11, ALogP 5.94, HBA 8, HBD 0, PSA 93.45, QED 0.25
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1C1CCC1)C23
InChIKey: PFMXXKQHVWPAGY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.52, ALogP 3.65, HBA 7, HBD 1, PSA 82.42, QED 0.6
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1cc[nH]n1)c1ccncc12.[Na+]
InChIKey: ZXXXGEDMTTUKGY-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.29, ALogP 3.48, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=C(O)c1cccc(COc2cccc(Cl)c2F)c1
InChIKey: JEMMIJGUNKOVQG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.68, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(C)n2)c(-c2cn(C)nn2)c1
InChIKey: BHUOTMULUBCHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): OC[C@@H](O[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZXIDKITZBQUAW-XJUOHMSHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 446.38, ALogP 5.17, HBA 4, HBD 2, PSA 61.38, QED 0.53
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CCC)c(=O)oc3c2)CCCC1
InChIKey: YMNUESIELVIBJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 5.76, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIKey: NYNZQNWKBKUAII-KDOFPFPSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): Cc1nc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)c(C)o1
InChIKey: JLVGJNYYORPCPG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 460.37, ALogP 4.84, HBA 6, HBD 2, PSA 97.28, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: RSXVHSGAZGIJHH-TUMYMNHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 2135.43
Compound (SMILES): O=C(NC1CCCC(O)C1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ARVKSKWVVJPRAZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.85, ALogP 4.97, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1cccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: OACWOGIHPHGQQB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.53, ALogP 2.94, HBA 8, HBD 2, PSA 137.4, QED 0.42
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)CC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: SSZRNCPRIFPZBK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 570.8, ALogP 7.44, HBA 6, HBD 1, PSA 88.85, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: VVGUEFJRDZQXRM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.33, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1cccc(N2CCN(CCCCCOc3ccccc3C(N)=O)CC2)c1
InChIKey: RUYJHGWKESEOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.52, ALogP 3.17, HBA 5, HBD 1, PSA 68.03, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: UYDJMSNAHOLOGV-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 3.17, HBA 7, HBD 1, PSA 91.16, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ALNAEAODJHBWQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 2.97, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YXWAKKCWEACOQW-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.03311 nM (pChEMBL 10.479999542236328)
Descriptors: MW 1144.35
Compound (SMILES): COc1cc2c(cc1F)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: QQRLGEVKKHSDMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.44, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C(NCC(O)Cc1cccnc1)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SNYHQLXUKDXNAN-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.53, ALogP 4.65, HBA 5, HBD 2, PSA 78.35, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(C(=O)O)ccc3s2)c(Cl)c1Cl
InChIKey: PDRCNKSNILMXSD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 370.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CCCOc1cc2c(cc1OC(C)C)CCN1CC(CC(C)C)C(O)CC21
InChIKey: JXYGOXOWTCVEBV-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 375.55, ALogP 4.59, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): CN1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: ZVYXEYXGYWDUEV-IRXDYDNUSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.49, ALogP 1.52, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(O)[C@H]1NC[C@H]1CCCB(O)O
InChIKey: SXSNVWOSAGGXOM-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 187
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccc(C)cc4)n3)c1)CC2
InChIKey: UGDLZGDJAJYKGS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 537.66, ALogP 5.31, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CCCCNC(=O)c1ccc(N2N=C(c3ccccc3C)CC2c2ccc(OC)cc2)cc1
InChIKey: GOAYQAMTBWZGSC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.58, ALogP 5.89, HBA 4, HBD 1, PSA 53.93, QED 0.44
Compound (SMILES): C#CCOc1ccc(C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]2OC(=O)[C@H]2CCCCCC)cc1
InChIKey: YBFCNZIGJGXOSA-DTXPUJKBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of PTL (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 512.73, ALogP 8.05, HBA 5, HBD 0, PSA 61.83, QED 0.09