lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H]2CCOC2)n1
InChIKey: SCYJLANTBOIPFX-LLVKDONJSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.39, ALogP 1.3, HBA 9, HBD 1, PSA 108.98, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(Cl)c2)[C@@H]1C
InChIKey: SKRMHANVZWEHPB-SLQAJWMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.08, ALogP 6.63, HBA 7, HBD 1, PSA 105.09, QED 0.25
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)cc(C(=O)O)c2)c1=O
InChIKey: LQKFJSHRYWSHQP-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 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 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: NLYVIEPYNMFUDJ-GGPKGHCWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.54, ALogP 1.33, HBA 9, HBD 3, PSA 149.43, QED 0.4
Compound (SMILES): NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QSWAMTSDRBJUFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 519.65, ALogP 1.07, HBA 7, HBD 3, PSA 114.25, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: AAQUEQYOKSKIDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.57, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1772.1
Compound (SMILES): CC(CCc1ccccc1Cl)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AIHHGGYTNAEJGG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 386.88, ALogP 3.53, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cnco2)cc1
InChIKey: AADDHFWCNRZHEV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.29, ALogP 2.17, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: ZQLILUVVXPRXLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Covalent inhibition of CDK6 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.59, ALogP 3.39, HBA 9, HBD 1, PSA 113.32, QED 0.4
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: AWPGRJIMHKDGDB-VFCIBZHASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 658.75, ALogP 5.44, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YKKQNQFDUDELMG-XIGRRNGOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to recombinant human N-terminal GST-tagged P38alpha MAPK expressed in Escherichia coli using ERKtide as substrate by mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2237.63
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCCC5)n4c3c2)c1
InChIKey: GCHBEJBYMQHZEM-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.43, ALogP 5.62, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): CN1CC[C@@H](Nc2cc3c(-c4cnn(C)c4)n[nH]c3cc2Cl)C1
InChIKey: BMXFYHZEYCIVFI-LLVKDONJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.82, ALogP 2.73, HBA 5, HBD 2, PSA 61.77, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIKey: KCBHKHSZASKQOF-VQTJNVASSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane by solid scintillation counting method
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.43, ALogP 4.48, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(cc1F)C[C@@]1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: GYLMJPQITNEESX-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.51, ALogP 3.96, HBA 4, HBD 1, PSA 76.44, QED 0.51
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: VOAVBNDXAXMDDN-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.35, ALogP 2.46, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIKey: KGDQVKRMGYAUAI-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 455.94, ALogP 7.28, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](N4CCN(C(C)=O)CC4)C3)c3ncnc(N)c23)ccc1Cl
InChIKey: UNYPIMGHSNYOJD-CALCHBBNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 3.21, HBA 7, HBD 1, PSA 89.51, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: QEVPSMYJQDNACG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.64, ALogP 5.25, HBA 3, HBD 3, PSA 44.29, QED 0.36
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4F)CC3)noc2c1
InChIKey: VWHFISHLSCXQIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 100.1 nM (pChEMBL 7)
Descriptors: MW 471.55, ALogP 4.59, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC1(C)CC1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human wild type RIPK3 (M1 to Q307) expressed in bacterial system by kinomescan assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): C[C@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIKey: SYVUXQLYNUSVAB-NSHDSACASA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.4, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3Cl)nn2-c2ccccc2)cc1
InChIKey: NXKIURPJALKRRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3831 nM (pChEMBL 5.420000076293945)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): N#Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LLRCONPADPLLDY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.35, ALogP 4.27, HBA 4, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(C)ccc5o4)n3)cc1)CC2
InChIKey: WLHUTPWOPQKVSP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 702.77, ALogP 5.63, HBA 12, HBD 1, PSA 143.07, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCCCC(=O)NO
InChIKey: UBVRXRRHIZDQEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 405.46, ALogP 3.08, HBA 8, HBD 3, PSA 131.84, QED 0.23
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
InChIKey: LELKNWROXAPJEO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 1, PSA 85.23, QED 0.62
Compound (SMILES): O=C1NCc2c1cc(NCCCN1CCOCC1)cc2-c1cccc(O)c1
InChIKey: GMHNLXIYCCPNNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 24980 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 2.44, HBA 5, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): O=C1O[C@@H](C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)Cc2ccccc21
InChIKey: ZJOXWRFJOUWUKX-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 SET domain (unknown origin) extracted from Escherichia coli BL21
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 478.57, ALogP 2.29, HBA 7, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3[nH]c(-c4cnn(CC)c4C)nc23)C1
InChIKey: PMZWEZMMEBJPOE-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.45, ALogP 1.97, HBA 7, HBD 2, PSA 104.62, QED 0.71
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1Cl
InChIKey: ASLADTXOLVSOER-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.96, ALogP 4.38, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JECZPVPRJJYJME-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.59, ALogP 3.61, HBA 8, HBD 3, PSA 108.2, QED 0.38
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(C(F)(F)F)c5)s4)cnc3c2)cn1
InChIKey: PEBCKPZEQJZPFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.45, ALogP 6.15, HBA 5, HBD 0, PSA 35.12, QED 0.35
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN5CCC4CC5)c3)ncc2C)s1
InChIKey: RSTOVEUALSXORR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.6, ALogP 4.29, HBA 8, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(SCC2CC2)c1
InChIKey: QEYRAOXFDZMXLC-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.43, ALogP 3.96, HBA 6, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIKey: SHIRCBYNJLJLBL-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 831.94, ALogP 3.12, HBA 14, HBD 3, PSA 233.75, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PYUNCTCMJADHOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.35, ALogP 2.32, HBA 5, HBD 1, PSA 106.38, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3c2CC(C)(C)C3)c2ccccc21
InChIKey: XMNFIYKOVWHYKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 359.51, ALogP 6.19, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LPAFKALFDTZCSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.72, ALogP 3.66, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: MTKDHLHKUOHZHT-POAQFYNOSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.06, ALogP 3.09, HBA 9, HBD 3, PSA 144.5, QED 0.35
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(F)c3)ncnc12
InChIKey: FJZFOTKMZCYJDF-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.4, ALogP 2.87, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): CNc1ncc(-c2cc(OC3CN(C(=O)C4C[C@H]4C)C3)cc3c2CNC3=O)cc1C(F)(F)F
InChIKey: DGAVHGSHPSSNBN-ZRKZCGFPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.46, ALogP 3.3, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: CPLMQGZTVCTOBK-SXQCNTSWSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 501.03, ALogP 6.18, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCO)c21
InChIKey: YBOJXYUPGPWHIJ-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 804.87, ALogP 2.69, HBA 14, HBD 5, PSA 259.29, QED 0.07
Compound (SMILES): Fc1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: XVCCQZMFYZKXCQ-KXTWHKPSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCOc2ccc4cc(ccc4n2)-c2cnc1o2)CC3
InChIKey: AMFFNKHZQUTRNE-PXJZQJOASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.75, ALogP 6.64, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): COCCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: TWDOKTIJAGQITI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.94, ALogP 4.25, HBA 8, HBD 2, PSA 119.7, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: SANXWEHJLAGUOV-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1591.89
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2C1
InChIKey: SDJOXDBNECAIAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 440.48, ALogP 3.74, HBA 7, HBD 1, PSA 124.2, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: WNEFJCINASUYMQ-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-3 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.54, ALogP 2.63, HBA 11, HBD 2, PSA 129.37, QED 0.35
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIKey: ZJOFXUHWYKVIDA-WMCAAGNKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.48, ALogP 1.63, HBA 9, HBD 0, PSA 108.15, QED 0.61
Compound (SMILES): COc1c(-c2ccccc2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: AXVLNQNDKOHZKQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 483.49, ALogP 5.22, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIKey: PGSIBSVOWOZOCM-GFCCVEGCSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 308.34, ALogP 1.67, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CFOVGZMPXWYQPR-WJXOWKRISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2985.34
Compound (SMILES): c1ccc(CCCCNCC[C@H]2CCC[C@@H](c3ccccc3)O2)cc1
InChIKey: YCHGZGNVHTXWHU-PKTZIBPZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane by solid scintillation counting method
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.51, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-ZWKOTPCHSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CNc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: FWHNQDLISXUHEG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 646.7, ALogP 6.12, HBA 11, HBD 1, PSA 126.94, QED 0.1
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: NUVQBRPJRQVFAK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.96, ALogP 5.4, HBA 7, HBD 2, PSA 110.47, QED 0.32
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: XDSLEACFBJQMRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.48, ALogP 4.45, HBA 8, HBD 0, PSA 88.09, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2cccc3[nH]ccc23)n1
InChIKey: OOZJTYJUCNVNQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.41, ALogP 2.41, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CC(N5CCCC5)C4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NUTKAHHQRZGHIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 628.66, ALogP 3.87, HBA 10, HBD 2, PSA 143.69, QED 0.3
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3Cl)ccc2O1
InChIKey: USOGOLWNEMVYNJ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.92, ALogP 5.99, HBA 4, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): Cl.NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: QQBHVGUCTQZKMZ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Non-competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): Fc1cc(-c2ccc3c(c2)OCCO3)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: MZTGWCXARHWNGK-CALCHBBNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.43, ALogP 4.41, HBA 5, HBD 0, PSA 40.05, QED 0.58
Compound (SMILES): O=C(NC[C@H]1C[C@@H]1c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: MRUWPFWORKJXOL-CZUORRHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 4.27, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: KWSZFGQAKJYXKP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 629.71, ALogP 4.69, HBA 8, HBD 3, PSA 157.27, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFCWTCGMLFOWCC-RQXXJAGISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK cell membrane incubated for 30 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.5, ALogP 1.02, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN(C)C)cc2)cc1
InChIKey: CXTFWXNGUWICBJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.64, ALogP 4.31, HBA 6, HBD 1, PSA 53.52, QED 0.51
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIKey: YNOLINLXOHNAOX-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.44, ALogP 2, HBA 8, HBD 0, PSA 98.92, QED 0.67
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-c4cnn(C)c4)c3)c2c1
InChIKey: YJYYPFKEIKWOFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.21, QED 0.5
Compound (SMILES): COc1ccc(C(C)(C)C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: ZRUHYAODNUVADW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.6, ALogP 5.01, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccoc4)CC3)c(O)cc(O)c12
InChIKey: DHHPGIZAYLBCLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.48, ALogP 3.49, HBA 8, HBD 3, PSA 110.52, QED 0.43
Compound (SMILES): Cc1noc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)n1
InChIKey: HAWIAVPLXUYCRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 > 9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: VKEMFYQLDGEPPC-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.67, ALogP 5.71, HBA 6, HBD 1, PSA 56.25, QED 0.18
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2cnccn12
InChIKey: CBLVNPKXHYVYCY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged human recombinant full length HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.22, HBA 8, HBD 2, PSA 109.82, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2ccccc2Br)cc1
InChIKey: PVAZHPAUIJUNRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)C4)C3=O)c(=O)oc2c1
InChIKey: VQLZTFGALYLVED-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 490.56, ALogP 2.48, HBA 8, HBD 1, PSA 111.88, QED 0.4
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: WPCCJSLETMQZDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 4.91, HBA 5, HBD 3, PSA 84.61, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XSQYRZQLCXWALM-OYKKKHCWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.51, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCC5CCCCC5)ncc34)CC2)cc(C)n1
InChIKey: MLEGYBAUGFHNOW-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 544.74, ALogP 5.93, HBA 7, HBD 2, PSA 96.17, QED 0.4
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
InChIKey: KAPAUCQOBGHPCQ-UHFFFAOYSA-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 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 680.71, ALogP 4.3, HBA 11, HBD 2, PSA 156.94, QED 0.27
Compound (SMILES): Cc1cc(-c2ccccc2OCc2ccccc2)on1
InChIKey: WDAVMBMFBORGAD-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.31, ALogP 4.23, HBA 3, HBD 0, PSA 35.26, QED 0.71
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)OCC)c(O)c1-c1c(OC)cccc1OC
InChIKey: XRLABGSRYMWXES-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.42, ALogP 3.28, HBA 6, HBD 2, PSA 97.85, QED 0.69
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(-c2ncccc2C#N)n1
InChIKey: YFBSGAGEQVAKAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.47, ALogP 1.53, HBA 10, HBD 1, PSA 162.56, QED 0.46
Compound (SMILES): CC1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: FCAUWCISADYVAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.64, ALogP 5.89, HBA 5, HBD 0, PSA 41.74, QED 0.36
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1F)-c1ccnc3ccc-2cc13
InChIKey: XQGSZTFWLXGLGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 540.58, ALogP 5.16, HBA 6, HBD 2, PSA 110.28, QED 0.3