lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: BMERVBUTAVTNOP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 510.45, ALogP 3.37, HBA 6, HBD 0, PSA 78.23, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: VMPSCDQHMYODPT-HNNXBMFYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 410.5, ALogP 0.94, HBA 5, HBD 6, PSA 139.79, QED 0.23
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/Nc1ccccc1
InChIKey: CNMDKUOXWWKXNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.43, ALogP 1.48, HBA 6, HBD 2, PSA 100.1, QED 0.78
Compound (SMILES): CC(O)CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: VHPZHWQAFHIRNX-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 562.14, ALogP 4.89, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCOCC1
InChIKey: GEJMMXMSKKDXHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.45, ALogP 3.1, HBA 6, HBD 0, PSA 68.98, QED 0.42
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3cccc(N4CCN(C)CC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RKITWCYZEAAJLC-SSPYTLHUSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.67, ALogP 4.93, HBA 7, HBD 2, PSA 69.45, QED 0.5
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
InChIKey: YNOGXBNJQRMMHN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.82, ALogP 2.74, HBA 6, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCC(Cc4ccccc4)CC3)ccc2c1.Cl
InChIKey: SFLOKQDAJIUSLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.5, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cn1c2nc3ccccc3c-2c(NCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21
InChIKey: VMTDFPOABMLNGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 5 mins by Ellman's assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 499.66, ALogP 7.56, HBA 5, HBD 2, PSA 54.77, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C(\C)[C@@H]1OC(C)=O
InChIKey: LCHGAQCFENCJPB-PSZMPCNXSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 642.74, ALogP 4.5, HBA 11, HBD 1, PSA 151.73, QED 0.27
Compound (SMILES): COc1cc([C@H]2[C@H](C(=O)O)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)O)ccc1O
InChIKey: UHCWQMZMXZKYAU-OPMHRUBESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 2.4, HBA 6, HBD 4, PSA 133.52, QED 0.59
Compound (SMILES): CCCN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: XQQURQAYSSZBIA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.32, ALogP 4.11, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)OC2=O)cc1
InChIKey: GOJNWMYTALIYDL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.48, ALogP 5.27, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC
InChIKey: JKXZQZYHRDNQDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 3.55, HBA 7, HBD 1, PSA 79.82, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccccc1
InChIKey: LUEBUYOZFXVUAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 411.49, ALogP 4.26, HBA 7, HBD 0, PSA 65.6, QED 0.32
Compound (SMILES): Fc1cc(-c2nnn[nH]2)ccc1-c1ncc(-n2ccnc2)cc1Cl
InChIKey: NVTCTPGMFAVCNH-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.74, ALogP 2.91, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): N#Cc1cn(C(=O)C2CC2)c2ncccc12
InChIKey: SLTHDOFUCDXVQM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 211.22, ALogP 1.96, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OJPVAIBCPMOZJF-IAASPCLRSA-N
Target: Adapter molecule crk (SINGLE PROTEIN), Homo sapiens
UniProt: P46108
Assay: Binding affinity to recombinant human CRK-2 nSH3 domain (1 to 304 residues) expressed in Escherichia coli at 25 degC by tryptophan fluorescence quenching assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1683.99
Compound (SMILES): Cc1c(N)n[nH]c1-c1ccc(Cl)c(Cl)c1
InChIKey: CBVJVCHAQOMWMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 242.11, ALogP 3.27, HBA 2, HBD 2, PSA 54.7, QED 0.81
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCC4)C(C)=N5)n3)nc2)CC1
InChIKey: XNJZNHNGZOADIQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 503.6, ALogP 5.23, HBA 7, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4F)c3)ccc12
InChIKey: MJXHDHQEWUJIBO-KDURUIRLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.6, ALogP 4.96, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc(C(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: ARHZIBVSLCBVFS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 3.47, HBA 7, HBD 1, PSA 104.45, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ncc(-n2cnnn2)cn1
InChIKey: LUNFCNVZZDFKGY-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa PqsD
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 226.22, ALogP -1.14, HBA 8, HBD 0, PSA 103.52, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(OC)ccc2OCc2ccccn2)cc1
InChIKey: QJPNYEHPFKIGDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.38, ALogP 4.34, HBA 4, HBD 0, PSA 40.58, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(CCCN2CCOCC2)CC1
InChIKey: HQURRGKURWQUQE-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.5, ALogP 0.44, HBA 7, HBD 0, PSA 71.55, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc3ncc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: HTRJRUGTKNKJAW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCCC1CCCCC1
InChIKey: NKAQETKGROVPKJ-MPZLWCBZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 769.94, ALogP 5.01, HBA 8, HBD 6, PSA 184.19, QED 0.12
Compound (SMILES): CCOc1ccc(Cc2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)cc1
InChIKey: AIAWEAGMINBHLJ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: SSJGXNSABQPEKM-SBUIBGKBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4310.81
Compound (SMILES): FC(F)c1ccnc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: QHLSBPRKCLATLW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.39, ALogP 4.47, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2ccc3ccccc3c12
InChIKey: PAQVNGSFZOQIBA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.3, ALogP 4.43, HBA 6, HBD 0, PSA 116.49, QED 0.3
Compound (SMILES): COC(=O)[C@@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: ADEMHSKRIMQOSA-GOSISDBHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 256.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.44, ALogP 3.42, HBA 7, HBD 1, PSA 95.44, QED 0.4
Compound (SMILES): Cc1sc([C@@H]2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1ncc(Cl)s1.Cl
InChIKey: STYLZUNKYKLKNJ-YDALLXLXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 412.97, ALogP 3.64, HBA 6, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: QJHUORNAEBHZHP-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 326.3, ALogP 3.4, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): C=C(Cn1nnc(-c2ccccc2)n1)c1nnco1
InChIKey: UIBSAQICXHJGGI-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.25, ALogP 1.44, HBA 7, HBD 0, PSA 82.52, QED 0.7
Compound (SMILES): O=C(C1CCCC1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ITFPZNMURQZFJE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 5.41, HBA 6, HBD 0, PSA 83.99, QED 0.26
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21
InChIKey: WUVMRQNYFNAOGE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.43, ALogP 2.88, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: RAFZPWKKPCHMMM-RELWKKBWSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 412.29, ALogP 3.9, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: JYOBEOQVBNIFMA-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.28, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: SSIDJRGNBKXDGV-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.56, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.55
Compound (SMILES): CCN1C(=N)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O
InChIKey: HOCQCJJEKMWRHO-MCNSAMFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.57, ALogP 1.68, HBA 8, HBD 4, PSA 166.72, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)n2cc(Br)c3cccnc32)c1
InChIKey: JQGBVYACKNQLHZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.17, ALogP 3.8, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: ZWSMJOWWHOKHNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 413.57, ALogP 3.92, HBA 7, HBD 1, PSA 62.75, QED 0.77
Compound (SMILES): Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1-c1ccc(F)cc1
InChIKey: OOQGFOQFUXTMFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)c1
InChIKey: XDICNJLKVAZJMN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.42, ALogP 3.73, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): N#CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: ZWBXKFUUFNVPRP-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 478.51, ALogP 2.48, HBA 7, HBD 2, PSA 129.77, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(S(C)(=O)=O)ncc2C(=O)NC2CC2)cc1OC
InChIKey: RSRZPMPAAULVPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.42, ALogP 1.46, HBA 7, HBD 1, PSA 107.48, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
InChIKey: WZRZJIJWXNTMHY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.45, ALogP 5.4, HBA 5, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIKey: QPXVFJHPKHOWAH-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 669.76, ALogP 4.18, HBA 11, HBD 0, PSA 134.53, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(COc2cccc3ccccc23)cc1
InChIKey: YDWRPEFDBIMXGV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.39, ALogP 7.01, HBA 3, HBD 0, PSA 52.37, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C4CC4)C(=C)[C@@H]3C[C@H]12
InChIKey: XMBVIHDLEUGJQM-PPLBCVRQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.4, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIKey: XAAUCWPINAVPQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.36, ALogP 5.39, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(Br)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: CRUKVSPSRLLGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 1962.5 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.3, ALogP 2.97, HBA 7, HBD 3, PSA 101.1, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: HPHWIWPYNMEUAC-UTLWHNMMSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.8162 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3603.15
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cl)c(Cl)c1
InChIKey: CFCRUHFVXBOZRW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.14, ALogP 4.46, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): COc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F
InChIKey: UKBPAYUZJJLRLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 3.08, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: PCGBHSULDAGKOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.43, ALogP 1.88, HBA 7, HBD 2, PSA 101.96, QED 0.73
Compound (SMILES): Nc1oc2c(-c3cc(F)ccc3Cl)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GTKJBDIZCDDRSU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 406.22, ALogP 6.41, HBA 4, HBD 2, PSA 64.08, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: BJPPJIQYEPXKIQ-YZSQISJMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.53, ALogP 5.19, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(N2CCOc3ccccc32)C1
InChIKey: FEUSMYVQXGHMJJ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.42, ALogP 1.69, HBA 6, HBD 0, PSA 68.31, QED 0.81
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccn(S(=O)(=O)c3ccccc3)c12
InChIKey: RBQPICKSZZSAJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 670.82, ALogP 5.43, HBA 11, HBD 1, PSA 147.28, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(O)c(NC(=O)c2ccc(NC(=O)Nc3ccc(C(=O)Nc4cc(CC(=O)O)ccc4O)cc3)cc2)c1
InChIKey: UWIMFWZXIUMHAV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 598.57, ALogP 4.5, HBA 7, HBD 8, PSA 214.39, QED 0.12
Compound (SMILES): CC(C)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: KHADGHBVAHEBCO-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.46, ALogP 3.1, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: VALRGMVPWVZIMA-OALUTQOASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.5, ALogP 2.41, HBA 5, HBD 6, PSA 182.13, QED 0.21
Compound (SMILES): CC(C)(C)[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: OCHYOADZYHAHDM-FQEVSTJZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.46, ALogP 5.16, HBA 5, HBD 2, PSA 94.67, QED 0.53
Compound (SMILES): O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: UJKRTTQIJMAEDA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 509.01, ALogP 5.07, HBA 6, HBD 0, PSA 66.63, QED 0.33
Compound (SMILES): Cc1cc(Br)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: SEHBCCOGWMQNBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.22, ALogP 3.62, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): CN(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: DOPXGFXJBAAVOK-VKOGCVSHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-222 as substrate by spectrophotometric method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.98, ALogP 3.13, HBA 7, HBD 0, PSA 69.89, QED 0.63
Compound (SMILES): CN(CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Cc1ccc(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1.Cl.Cl.Cl
InChIKey: VMMGIGWPYSHBPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human FLAG-tagged HDAC1 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection based assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 625.64, ALogP 3.73, HBA 12, HBD 3, PSA 214.32, QED 0.08
Compound (SMILES): O=C1c2ncccc2C(=O)c2sc(-c3ccncc3)nc21
InChIKey: ZDZBQEIAPXBEAH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 = 684.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.31, ALogP 2.38, HBA 6, HBD 0, PSA 72.81, QED 0.54
Compound (SMILES): O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21
InChIKey: KUKDVSFMDRAXML-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 250.25, ALogP 3.03, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)o1
InChIKey: QTWIOCLYEVHSLI-OXQOHEQNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.42, ALogP 2.64, HBA 3, HBD 1, PSA 69.55, QED 0.76
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccccc3F)cn2)c1
InChIKey: FWSGIYDMJPQQGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cn1nccc1Cn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: UCFOYSZEHNCRDB-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: MVCBBRZTMZDXPK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.4, ALogP 3.89, HBA 8, HBD 3, PSA 119.64, QED 0.49
Compound (SMILES): O=C(O)CC1CSc2ccccc2NC1=O
InChIKey: VCSCQLDBPVHQPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.28, ALogP 1.82, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3cc(OC(F)(F)F)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: KFNSXKOJCKYNAJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.46, ALogP 4.79, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): Cn1cnnc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: TWSGDXKPDPBLDU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.45, ALogP -0.29, HBA 9, HBD 1, PSA 120.88, QED 0.62
Compound (SMILES): CC(c1ccc(C(=O)NO)cc1)n1[se]c2ccccc2c1=O
InChIKey: OKDZNOAGRQKZBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.26
Compound (SMILES): COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: KSXRLXDWKILACH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.47, ALogP 4.47, HBA 7, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(-c2ncn(CCc3ccccc3Cl)c2-c2ccc(F)cc2)c1
InChIKey: GQLJLAHNTIEQPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.86, ALogP 5.35, HBA 4, HBD 1, PSA 68.01, QED 0.46
Compound (SMILES): COc1ncccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(Cl)cc21
InChIKey: VDTJCIRWCRGMPT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 627.13, ALogP 4.49, HBA 9, HBD 0, PSA 108.83, QED 0.27
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc(F)c3)nn12
InChIKey: PGWUBQHKTONZLU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 315.25, ALogP 2.98, HBA 5, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCC(=O)N3CC2
InChIKey: HRYNNLANCWSUBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.53, ALogP 4.78, HBA 5, HBD 0, PSA 66.65, QED 0.48
Compound (SMILES): CCOc1cc(CN2CCC(Oc3nccc(Cl)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: JJJIXIANJCZSID-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.99, ALogP 5.78, HBA 6, HBD 0, PSA 56.71, QED 0.36
Compound (SMILES): FC(F)c1ccnc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: YNUDPCHEAJUNPU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.33, ALogP 3.69, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): c1ccc2c(-c3ncnc4c3cnn4CCN3CCCCC3)cncc2c1
InChIKey: WGJJNLXFZBPSLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.45, ALogP 3.53, HBA 6, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2cccc(C)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: WOMXINGDBRDJII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.4, ALogP 5.18, HBA 3, HBD 2, PSA 62.32, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(NCCN)n2nc(-c3ccco3)nc12
InChIKey: HAUIGLJRHMGTNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 316.32, ALogP 0.93, HBA 9, HBD 2, PSA 120.57, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(O)c2)n1)C1CC1
InChIKey: JCZPGZCYKZMOEK-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 3.67, HBA 6, HBD 3, PSA 82.96, QED 0.71
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2c(c1)OCCO2
InChIKey: ASAAIQTWLAFCEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 484.41, ALogP 6.31, HBA 4, HBD 1, PSA 46.09, QED 0.44