lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2c([nH]1)CC1C=C(CO)CC23NCCCC13
InChIKey: FEAPFIWYEJNONI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 272.35, ALogP 1.06, HBA 3, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): CCCNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: XGKXFPDFYZPOER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 329.41, ALogP 4.58, HBA 5, HBD 2, PSA 73.63, QED 0.69
Compound (SMILES): CCC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: SQNWZTSMOSQWFC-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.39, ALogP 3.03, HBA 9, HBD 2, PSA 116.6, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(Cl)cc1
InChIKey: FFJFULQSGQIYAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.76, ALogP 3.74, HBA 4, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)NO)c3n2)cn1
InChIKey: HUZZHYFTEZHJGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.49, ALogP 1.8, HBA 10, HBD 2, PSA 127.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2cc(C(=O)O)c(O)c3ccccc23)c1
InChIKey: DDVXQOIRAJUMFW-FMQUCBEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): Fc1cc(F)cc(Nc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: FMXYANPOILYZHX-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.36, ALogP 5.15, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIKey: VRHBCZCODVPSEK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.47, ALogP 5.31, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1cccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)c1
InChIKey: MLGQOQNDODXNHW-LQDUMDOSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 886.1, ALogP 4.85, HBA 11, HBD 5, PSA 197.91, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: WNXURRQSPOLYHS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 672.83, ALogP 6.75, HBA 8, HBD 2, PSA 128.17, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(F)c3)oc12
InChIKey: LHRPJIMQBDPLLG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)ccc12
InChIKey: MCCXMNZMMAMIGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.85, ALogP 4.61, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(F)c2)ccc1O
InChIKey: SNNAQOBTHPKFLU-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 22120 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.34, ALogP 2.31, HBA 4, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: WSLRCGORNUWWEU-VEIVPZTASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3cc4cnccc4[nH]3)n[nH]c2cn1
InChIKey: JXENVOFKRVTDHY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.36, ALogP 3.87, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): Cn1cnnc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZQTDPABHHRSFDF-FRJWGUMJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 490.8, ALogP -1.01, HBA 13, HBD 5, PSA 202.79, QED 0.19
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=O)N1C
InChIKey: NMZSMJZRFPEAJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.35, ALogP 2.99, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): O=C(SCCc1cccc(O)c1)SCc1ccc(Cl)cc1Cl
InChIKey: MOLANFKXSXBWLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.33, ALogP 6.03, HBA 4, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)nn1C
InChIKey: AOQIFESGDAVHGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.39, ALogP 2.61, HBA 7, HBD 2, PSA 102.55, QED 0.76
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: SWQNFSBHLVEMAL-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.55, ALogP 4.95, HBA 4, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): CN(C)CCCN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21
InChIKey: CJBWZOIOKPRJLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.88, HBA 3, HBD 0, PSA 43.86, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: DGDKMODXYCNXLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 486.48, ALogP 4.46, HBA 5, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(C)c4)ccc([N+](=O)[O-])c3n2C)cc1
InChIKey: VZSRUVMKKUGGGF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.53, ALogP 4.27, HBA 8, HBD 2, PSA 132.57, QED 0.29
Compound (SMILES): O=[N+]([O-])CC(c1cccc2ccccc12)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HJTUXTNQOLVBDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 6.4, HBA 2, HBD 1, PSA 58.93, QED 0.28
Compound (SMILES): N#CN1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: VCTNHSZSTVBGCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.41, ALogP 2.43, HBA 5, HBD 2, PSA 97.7, QED 0.81
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]cc3/C=C/c3cccnc3)cn2)CC1
InChIKey: ZFHFKZKNZMYUGE-SNAWJCMRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 3.1, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): CCCCCCCCC[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PQHKXVXUSBDOOF-GFCVIOQMSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 540.64, ALogP 1.18, HBA 12, HBD 4, PSA 191.78, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1O[C@@H](C)c1ccccc1
InChIKey: BOCNDIYYWAKZAC-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.46, ALogP 3.69, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GYXPQBSNHDVPLU-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.68, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)c1
InChIKey: UCFXAGXHTYRJLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain using acetylthiocholine iodide as substrate by Ellman's UV-vis spectrophotometric method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.43, ALogP 4.35, HBA 11, HBD 1, PSA 164.03, QED 0.25
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIKey: CCCPCXBHSLNFDJ-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.51, ALogP 4, HBA 7, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC(=O)OC)cc1
InChIKey: FBEDDWXXMORISH-OZOSHOQESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.57, ALogP 3.75, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3cccs3)c1)C2=O
InChIKey: JRMKRCWDAUYJRA-HXUWFJFHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.61, ALogP 3.8, HBA 8, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: XMRPPWFWJKGYOU-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 341.85, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3cccc(F)c3C2=O)cc1-c1ccccc1
InChIKey: YSAJLBSZOVKZCD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.37, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CCC(=O)O)C(C)C
InChIKey: DOQMLYNDGOHNJK-JDLGIDGDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1017.24
Compound (SMILES): Brc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OLSVRFJWKUBBPF-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.36, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIKey: PGMZQTUMNAUXSM-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Binding affinity to HSP27 (79 to 176 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by HSQC NMR analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.19, ALogP 3.57, HBA 5, HBD 0, PSA 95.51, QED 0.63
Compound (SMILES): CCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: YNXMDRHVOXTCAK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 361.9, ALogP 4.68, HBA 5, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: UQORXLBOLWWYOS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.4, ALogP 3.03, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3cccc(F)c3)ccc12
InChIKey: ZMRVAQZEEHVLMS-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.32, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCS/C3=N/C#N)o2)cc1
InChIKey: YPYSXVHYENHSJJ-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.37, ALogP 2.98, HBA 6, HBD 0, PSA 78.83, QED 0.81
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: DZMVQKGOLHJDTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.6, ALogP 6.85, HBA 8, HBD 2, PSA 107.59, QED 0.17
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(F)c(C#N)c2)C1=O
InChIKey: YIYOMFODPCMGLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 247.23, ALogP 1.53, HBA 3, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(N3CCCC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: VDUGMKFUVMPWML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 508.62, ALogP 4.98, HBA 8, HBD 2, PSA 106.04, QED 0.21
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: PYPXVNFKRYCCER-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.45, ALogP 4.92, HBA 6, HBD 2, PSA 97.16, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(C)(C)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: SKEPREYYTZLLMX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.55, ALogP 4.94, HBA 6, HBD 0, PSA 51.91, QED 0.58
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1
InChIKey: SJRFKTBEMQHUCF-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CN(C)CCOCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=CO
InChIKey: GAAKCMHYCUYZOQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.4, ALogP 2.35, HBA 6, HBD 1, PSA 71.34, QED 0.55
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CC(=O)c3ccccc3O4)cc2)cc1
InChIKey: CEVBGMGJZAYACN-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.63, ALogP 5.85, HBA 5, HBD 1, PSA 76.07, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PDTBBPOFAICKPN-OLBCGMQJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2715.04
Compound (SMILES): Fc1cc(F)cc(-c2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: QUOOWHZYYXJNSD-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 253.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.34, ALogP 5.07, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cc(NC(=N)N)nc2ccc(Cl)cc12
InChIKey: ZSNUZKGXUCSGJW-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Binding affinity to human NPFFR1 by radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 234.69, ALogP 2.5, HBA 2, HBD 3, PSA 74.79, QED 0.52
Compound (SMILES): CCCCOC(=O)CC1c2cc(F)cc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RUMNVYQOGRNUTF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 487.47, ALogP 4.77, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: VMTBHEBGKDRQTD-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.49, ALogP 3.7, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)[C@@H]1CC[C@H](C3)N1C(=O)c1cc(C(F)(F)F)[nH]n1
InChIKey: OSLMEEPZFKJSCW-RNCFNFMXSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.36, ALogP 4.26, HBA 2, HBD 2, PSA 64.78, QED 0.61
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(C)C(=O)NC4CC4)CC3)nc12
InChIKey: OQBZQHVJNXTMMU-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.51, ALogP 2.46, HBA 6, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): CCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIKey: OEYCBKIODFYBLX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.52, ALogP 4.4, HBA 8, HBD 1, PSA 89.72, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCc3ccc(CNC(=O)Cc4onc(-c5ccc(OC)cc5)c4-c4ccc(OC)cc4)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: VELSXHRFMWZKEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 778.86, ALogP 8.08, HBA 10, HBD 2, PSA 147.18, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1
InChIKey: NUDCZAJYSINQGK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using methylcoumarin-labeled peptide as substrate in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 4.1, HBA 5, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3F)c(=O)c12
InChIKey: BVSHTPOMWMZUCR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.35, ALogP 2.84, HBA 6, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(N3CCOCC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: NPUTZYYQOUZXBM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.59, ALogP 3.82, HBA 9, HBD 2, PSA 115.27, QED 0.24
Compound (SMILES): C#CCNc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: CBQPZQMSLKAGPC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.36, ALogP 5.48, HBA 7, HBD 2, PSA 77.53, QED 0.4
Compound (SMILES): FC(F)(F)c1cnc(N[C@@H]2CNC[C@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12
InChIKey: IJQBKJGUIDXXLI-CABCVRRESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.48, ALogP 4.24, HBA 7, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): Oc1ccc2[nH]ncc2c1C(c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIKey: HLZKBGYHPCTOFC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.39, ALogP 4.86, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): Cc1cc(Nc2cnc3c(c2)OCC(=O)N3C)nc2c1ncn2CC1CC1
InChIKey: SLTJCGDOKDTBSL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.41, ALogP 2.64, HBA 7, HBD 1, PSA 85.17, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccccc5F)c4)ncnc3c2)cn1
InChIKey: RYLZXVLWHQORQQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 2.981 nM (pChEMBL 8.529999732971191)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCc3cc(Cl)ccc32)CC1
InChIKey: XYFNATWVEOFZTG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.87, ALogP 3.95, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1
InChIKey: YHSHZMVEPTTZEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 1.86, HBA 6, HBD 0, PSA 60.13, QED 0.74
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12
InChIKey: MEHAUZCQWPDUKE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.55, ALogP 5.16, HBA 7, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): N#Cc1ccc(OCC(N)CCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: ZYVWMKMHYZTWDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.41, ALogP 1.77, HBA 5, HBD 2, PSA 105.21, QED 0.74
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: OADJXDCISBJQML-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 655.67, ALogP 4.74, HBA 6, HBD 1, PSA 113.51, QED 0.38
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIKey: GOCCTPLZCAJZLV-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 452.48, ALogP 3, HBA 7, HBD 4, PSA 99.38, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: XFBJKIIEGVDEOV-HUKYDQBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.22, ALogP -0.66, HBA 10, HBD 5, PSA 203.14, QED 0.36
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)ccc1O
InChIKey: DXJWCSFONALRKQ-BJMVGYQFSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.34, ALogP 2.11, HBA 7, HBD 2, PSA 108.13, QED 0.66
Compound (SMILES): Brc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XUBDCIJPSUUTBA-LLVKDONJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 372.27, ALogP 3.55, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1CO
InChIKey: DOOFWTLRQULDDT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.39, ALogP 5.65, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCN(CC2CCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: LIPIEXWIGGRJLF-UNMCSNQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 536.58, ALogP 3.44, HBA 7, HBD 2, PSA 113.25, QED 0.45
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C
InChIKey: CABIJFMAGGMDJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 496.64, ALogP 4.66, HBA 10, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): COc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: BFQLNFXKRXENAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.51, ALogP 1.58, HBA 11, HBD 2, PSA 140.41, QED 0.26
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1ccccc1Br
InChIKey: DNKWPZRRBPHEAD-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 343.18, ALogP 3.58, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OC
InChIKey: LFLQDROWZUYAEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.44, ALogP 5.66, HBA 6, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC#N)cc2)c(Cl)c1Cl
InChIKey: MGVRFBQCOIBSHZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.19, ALogP 3.14, HBA 3, HBD 3, PSA 97.78, QED 0.74
Compound (SMILES): COC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: VCZZGPFFETYXFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.43, ALogP 4.79, HBA 5, HBD 3, PSA 113.18, QED 0.33
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: URCDQFJKZDAFED-HXUWFJFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.47, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc(C)c1O
InChIKey: ZUKFNWWZVWOQOH-AMVVHIIESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 542.63, ALogP 4.39, HBA 9, HBD 4, PSA 151.55, QED 0.21
Compound (SMILES): CC(=O)C1CCN(CC(O)COc2ccc3c(C)c(Cc4cccc([N+](=O)[O-])c4)c(=O)oc3c2)CC1
InChIKey: NPALKSHNONNSRZ-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.54, ALogP 3.64, HBA 8, HBD 1, PSA 123.12, QED 0.27
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc(-c2ccc(Cl)cc2)n1
InChIKey: PONJCFYHFPIYJJ-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.8, ALogP 2.89, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2cccc(-c3ccccc3)n2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: VPHCRYQAWFAKCE-OLFOKHSRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 663.78, ALogP 4.34, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C)cc3F)c2cc1OC
InChIKey: JJEKFCXWXWVZCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 567.55, ALogP 6.38, HBA 9, HBD 1, PSA 100.39, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@@H](c2ccnc3ccc(F)cc23)[C@@H](O)C1
InChIKey: GZSMNWZYUMDTHO-PXNSSMCTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(C)(C)O)cn2)c1OC
InChIKey: CKOBMYPPMKMVNN-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 477.53, ALogP 2.62, HBA 9, HBD 4, PSA 151.25, QED 0.38
Compound (SMILES): O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCOCC3)cc2)c1=O
InChIKey: BBMSASROQVCPEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.41, ALogP 1.87, HBA 7, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): O=c1[nH]c(-c2ccccc2O)nc2c1cnn2-c1ccccc1
InChIKey: ATFCMGDPAMCQDG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.31, ALogP 2.48, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): COc1cc(N2CCN(CCN(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: KDGUXAIKJQKAGX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.69, ALogP 3.04, HBA 11, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): CN1C[C@@H](c2cccc(F)c2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: ZHZQGCCBEUSWCK-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 457.53, ALogP 4.65, HBA 5, HBD 0, PSA 54.45, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1
InChIKey: LPOUZLFHAVYEET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 561.61, ALogP 6.92, HBA 7, HBD 2, PSA 110.01, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: ILHOWTGZQUOPOV-AFEGWXKPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 745.9, ALogP 4.68, HBA 8, HBD 5, PSA 192.63, QED 0.1
Compound (SMILES): COc1cc(N(C)C)ccc1CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UQZQONVUDBZFMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.69, ALogP 6.58, HBA 4, HBD 1, PSA 24.5, QED 0.19