lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1N=C(c2ccc(/N=C/c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: STRGKZZBQRUMEK-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 3.24, HBA 4, HBD 0, PSA 54.26, QED 0.81
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1
InChIKey: FBZZFRZOFAPOOA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.62, ALogP 4.79, HBA 6, HBD 1, PSA 64.6, QED 0.5
Compound (SMILES): CC(=O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: KCFCLUVAFZLFIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 65463.62 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.34, ALogP 3.41, HBA 5, HBD 1, PSA 84.67, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FEEAYUIWEVIFKU-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1028.31
Compound (SMILES): CCOc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC
InChIKey: GURKUOITMQECGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1
InChIKey: SIQBGLKNXKNKTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 2.63, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#Cc1cc(-c2ccc(CCC(=O)O)cc2)cc2c1cnn2-c1ccccn1
InChIKey: IPZSTPPOLIZHSR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.4, ALogP 3.98, HBA 5, HBD 1, PSA 91.8, QED 0.58
Compound (SMILES): CC(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: CTKAREQKSAVKGM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 65.05 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.58, ALogP 5.34, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
InChIKey: QNLAEALKIXGECE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.58, ALogP 2.24, HBA 6, HBD 2, PSA 100.04, QED 0.16
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIKey: RVCKMZIQUFKZFD-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.97, ALogP 4.05, HBA 8, HBD 1, PSA 112.05, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: PJMUOIWFHIZXMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 379.44, ALogP 5.53, HBA 3, HBD 0, PSA 49.57, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3cccnc3[nH]1)CC2
InChIKey: ZXMQIPPBQZMPBZ-NQIIRXRSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 399.5, ALogP 3.25, HBA 4, HBD 2, PSA 84.81, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCOCC1
InChIKey: JFMDHVAWBLYOTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 3.28, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: QAEUAJQTMDSELV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from D2L receptor (unknown origin)
Measurement: Ki = 4287 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.42, ALogP 3.76, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: HTAJYXZKGDUMHF-VMDGZTHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 489.96, ALogP -0.25, HBA 6, HBD 6, PSA 176.64, QED 0.25
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1
InChIKey: ZNMIQISEBPJMOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.58, ALogP 6.43, HBA 7, HBD 1, PSA 93.53, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: MHTGGYVXYJYFRJ-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIKey: WRJVXZDHOXZXQE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.32, ALogP 4.17, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3cccc(O)c3)c12
InChIKey: NSJGIUMXLVXGPU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 235.25, ALogP 2.81, HBA 3, HBD 2, PSA 72.7, QED 0.68
Compound (SMILES): CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: AXMKQFHQYPQAND-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.5, ALogP 2.49, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: JAAODMNQMFUMOM-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 629.64, ALogP 5.77, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: MXQYGOXQNSBPRR-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.82, ALogP 2.84, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: HEQUCPJVTDYAJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.38, ALogP 6.53, HBA 5, HBD 1, PSA 42.74, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: WDWAXYOZVLEGOK-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP production by [3H]cAMP competition binding based scintillation counting method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1
InChIKey: GHGUTJJZGLZDNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 4.08, HBA 5, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): CCC(=O)NC[C@@H]1CN(C)c2ccccc2[C@@H]1c1ccccc1
InChIKey: HNMWKCMRAWZGLT-OXQOHEQNSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 308.43, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)cnc2Cl)C1
InChIKey: MDURPWFKFWBOHZ-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 499.96, ALogP 2.98, HBA 7, HBD 2, PSA 126.39, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: TXEBNKKOLVBTFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.39, ALogP 6.8, HBA 6, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F
InChIKey: ABBOJTGMRPEPDS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 484.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDCHYUBYEHMEPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.37, ALogP 3.98, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIKey: YCCIGZDTXLSNIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.45, ALogP 3.73, HBA 5, HBD 1, PSA 81.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccccc3c2=O)c1
InChIKey: PXBJMZQLELJETO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 333.39, ALogP 1.32, HBA 6, HBD 2, PSA 95.05, QED 0.55
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: SXVSUPYHNNTUMY-FTJBHMTQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.53, ALogP 5.18, HBA 7, HBD 3, PSA 135.5, QED 0.32
Compound (SMILES): CCNC(=O)NCCc1cccc2ncc(OC)cc12
InChIKey: LQQXFVNUQUKSCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.34, ALogP 2.1, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): OCc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1Cl
InChIKey: HGMLOQOHAYKVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of serotonin 5-HT1A receptor (unknown origin)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.86, ALogP 3.03, HBA 4, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: TUYNCXNLDTZQCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): O=C(CC1(C2CCCCC2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: WVMAEGYWMNUMKW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.5, ALogP 2.57, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIKey: AXFXKEQHDQJNRK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.31, ALogP 1.27, HBA 4, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: AVWUGHMJDIEZKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17650 nM (pChEMBL 4.75)
Descriptors: MW 632.75, ALogP 6.07, HBA 9, HBD 1, PSA 108.7, QED 0.13
Compound (SMILES): C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIKey: WPLZOHYVBARFAX-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of NaV1.7 channel in mouse DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.54, ALogP 2.5, HBA 9, HBD 2, PSA 119.12, QED 0.47
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCCC4)n3)c2c1
InChIKey: YUICVGMWAHXZED-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.32, ALogP 2.62, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: LULPIXQVSHYLQL-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 469.33, ALogP 3.92, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): CC(C)CN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WDVUKPMRFMWTDG-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.07, QED 0.72
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O
InChIKey: PCODDYHHQZPAJY-ZANVPECISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 250.73, ALogP 2.56, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(O)c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: SHZJITZSGHNGAS-USJNNXEMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to myc-tagged full-length human Plk1 expressed in HEK-293T cells incubated for 1 hr by ELISA
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 989.05, ALogP 2.62, HBA 13, HBD 9, PSA 314.07, QED 0.04
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIKey: IIZWFTNGDCXXNB-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.45, ALogP 2.38, HBA 6, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): O=C(OCC(COC(=O)c1cc(O)c(O)c(Br)c1)OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: DZBWFJZVSDEDHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 737.1, ALogP 4.45, HBA 12, HBD 6, PSA 200.28, QED 0.11
Compound (SMILES): Cc1cccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: SJODWDYPTIHSMK-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)c(C)c2)ncn1
InChIKey: MVVMXYWHIRXROA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 4.87, HBA 7, HBD 3, PSA 101.06, QED 0.44
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCc1cc(F)ccc1F
InChIKey: KKHYJYDEGGYOIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.44, ALogP 4.42, HBA 6, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: WAOAEARZVBWLAL-MNOVXSKESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: XSVNPOMPSPGRRX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CNC(=O)c1cnn2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12
InChIKey: BFPNQLBXFZUNIJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.45, ALogP 3.51, HBA 7, HBD 1, PSA 80.35, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: KLYIVVNLQIHWNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.39, ALogP 5.3, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: TYGBLKRCTVCWHX-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.7, HBA 6, HBD 0, PSA 85.27, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2
InChIKey: AGVMOISFBMDLSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.51, ALogP 3.96, HBA 6, HBD 0, PSA 74.6, QED 0.62
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(C(F)(F)F)ccc3F)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: QTCUDRNSKPEAQO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 25.04 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: YKAUGUHUXAGYDB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3ccnc(C#N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: PCISUPGLSWCBQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.93, ALogP 4.79, HBA 5, HBD 2, PSA 115.71, QED 0.45
Compound (SMILES): NP(=O)(OCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: QINSOUANYOEWLZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 577.25, ALogP 5.77, HBA 6, HBD 2, PSA 102.6, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: YQJCECMJDJDFLF-ANRDLHARSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 4.6 after 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.33, ALogP -0.11, HBA 5, HBD 5, PSA 101.82, QED 0.47
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: YKIZAAUDBGILES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 6228 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.38, ALogP 4.72, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccnc1
InChIKey: QFDXEBQTCRYVFW-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP production by [3H]cAMP competition binding based scintillation counting method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNC[C@H]3C)nc3ccc(Cl)cc23)n[nH]1
InChIKey: REYHGZRMWPEZMQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1
InChIKey: FPVOUNLVCWCJTP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 722.74, ALogP 9.48, HBA 6, HBD 2, PSA 83.98, QED 0.11
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(F)c1F
InChIKey: WKHLWZPQSJPGFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1ccccc1-n1c([C@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: CZGSVBCJQAFBMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.63, ALogP 4.45, HBA 8, HBD 3, PSA 112.38, QED 0.35
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: UNQJONSYDKYAPZ-HNNXBMFYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.43, ALogP 2.93, HBA 4, HBD 2, PSA 82, QED 0.47
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIKey: UAKHPZUEZWZAAA-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 25960 nM (pChEMBL 4.590000152587891)
Descriptors: MW 413.6, ALogP 4.98, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(C(F)(F)F)cccc32)c1
InChIKey: ANXYCLJRYJHMTA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat CYP11B2-1F4 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
InChIKey: LQJAALUQLCRUMG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.44, ALogP 2.68, HBA 7, HBD 4, PSA 131.04, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-MSOLQXFVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BFXOPDPBDZUCFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 714.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: OXFRDAKONVDZHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.69, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: OOXAVDPIQSUYJW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 462.53, ALogP 4.11, HBA 6, HBD 1, PSA 105.25, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(Oc2cc3cc(-c4ccc(C(F)(F)F)cn4)[nH]c3cc2C2CCC(=O)N2C)cc1
InChIKey: KREWZPNDWZMRLX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 523.51, ALogP 6.51, HBA 5, HBD 1, PSA 84.52, QED 0.29
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccccc2)CC1
InChIKey: HSVCYLPZDHBUAU-AVRDEDQJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by IL-1beta addition measured after 18 hrs by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.99, ALogP 4.65, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2F)cc1
InChIKey: MUVUKFHEBUJNEF-AWEZNQCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.34, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VFNSXXVAZKMPQN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha-1a adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 434.49, ALogP 3.92, HBA 6, HBD 1, PSA 82.86, QED 0.31
Compound (SMILES): Cn1ncc2cc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cnc21
InChIKey: PZTDCKJOTIFNED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type GST-tagged recombinant human full-length B-RAF expressed in baculovirus expression system using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.88, ALogP 4.1, HBA 5, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): Clc1c[nH]c2ncc(-c3cncc(N4CCOCC4)n3)cc12
InChIKey: WBMJTUVVLLAXBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: DYRK1A, DYRK1B, DYRK2 and DYRK3 Inhibition Assay: The 2×DYRK1A/Ser/Thr 18 mixture was prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA. The final 10 μL Kinase Reaction consisted of 1.68-12.5 ng DYRK1A (SEQ ID NO 16) and 2 μM Ser/Thr 18 in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA. After 1 hour Kinase Reaction incubation, 5 μL of a 1:1024 dilution of Development Reagent A was added.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 315.76, ALogP 2.51, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O
InChIKey: ZZSJOLDICPVVAV-YBFXNURJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate by boronate affinity chromatography
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): CN(C)[C@@H]1CN(Cc2c(F)cccc2Br)C[C@H]1c1cn(C)c2ccccc12
InChIKey: ZNFRUVZPVKADAA-HTAPYJJXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.37, ALogP 4.61, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ITABQQJKHWJXOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@@H](C(C)(C)C)N(CCc3ccccc3)C2=S)CN1
InChIKey: XYXDZATWEZKNKQ-VXKWHMMOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 428.69, ALogP 4.89, HBA 3, HBD 1, PSA 30.87, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2cccnc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: HSVIFYBTFUTDJN-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: TWQGMNIBXVNISJ-XUIWWLCJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: OABPNHDJHMUHTK-HVEDROQYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 578.59, ALogP 1.6, HBA 6, HBD 5, PSA 162.06, QED 0.22
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIKey: NUXWUXXXTZFTHA-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QPTXADSTUWWDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.46, ALogP 2.11, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: BYGBMSYENNXFDF-LEFTWQHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 508.04, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QBZJCJNDEWAZNF-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): Fc1ccc(-c2nc(SCCN3CCOCC3)[nH]c2-c2ccnc(Nc3ccccc3)c2)cc1
InChIKey: VHLWLOJGAATJGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.59, ALogP 5.45, HBA 6, HBD 2, PSA 66.07, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVFFDIYMVOLTBL-NYKRYVCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 666.86, ALogP 3.34, HBA 6, HBD 6, PSA 178.36, QED 0.15
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CC(O)COc1ccc(Cl)cc1
InChIKey: NZAKNENBMNKYOA-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.83, ALogP 0.81, HBA 8, HBD 3, PSA 102.14, QED 0.57
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1
InChIKey: SUQPHIUGBSAEAH-YLJYHZDGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.51, ALogP 3.93, HBA 5, HBD 0, PSA 69.46, QED 0.77