lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: INLJSZDWDRVZNP-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2156.65
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1OCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LLITYEHZRBTZES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 492.66, ALogP 5.34, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cc(F)c(F)c2c(C)c(CCOC)[nH]c12
InChIKey: GXZBQPSMKPPKDH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.42, ALogP 4.46, HBA 3, HBD 2, PSA 63.93, QED 0.71
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: IYPFXBNRYNDIDC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: FWRKYYCNHIXJGN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.81, ALogP 4.67, HBA 5, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2COC2)c1
InChIKey: HBECBPPEGSCURU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.5, ALogP 3.66, HBA 7, HBD 1, PSA 95.86, QED 0.52
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: YUZAWGBXQLWBLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 545.48, ALogP 8.4, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: PMVYCWUCCRZGBE-OMSFKYJOSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using [35S]-methionine labeled human MLL1 (2400-2900 residues) as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by SDS-PAGE based autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.85, ALogP -2.93, HBA 11, HBD 10, PSA 318.31, QED 0.03
Compound (SMILES): Cc1cnc2c(C(=O)NC3CCc4ccccc43)cnn2c1
InChIKey: XRUURHUNHZFRCJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 292.34, ALogP 2.46, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCC1CCCCC1.Cl
InChIKey: YDEFDODDSCADKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 291.41, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ccc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: NPOYMSKMUASBAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 571.65, ALogP 5.93, HBA 9, HBD 1, PSA 87.14, QED 0.32
Compound (SMILES): CC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DYUKRNJQLXLVPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.2, ALogP 1.77, HBA 7, HBD 4, PSA 124.67, QED 0.19
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: GGJKVPANSNDYOE-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 786.91, ALogP 0.76, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccccc2n1-c1ccccc1
InChIKey: LQMVWXSGABJAGE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.44, ALogP 5.18, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIKey: VCQXIVCNYJAFEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.1, ALogP 5.16, HBA 7, HBD 3, PSA 122.99, QED 0.25
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: IEAMIPWHVIGRSC-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.62, ALogP 3.03, HBA 10, HBD 1, PSA 119.7, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(OC(=O)C1CCN(Cc3ccccc3)CC1)C2
InChIKey: JFERALOSEISYBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.48, ALogP 3.27, HBA 6, HBD 0, PSA 65.07, QED 0.68
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(OS(=O)(=O)O)c1
InChIKey: PHBWIMVCXKCZGD-FPTDNZKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.49, ALogP 4.53, HBA 7, HBD 2, PSA 119.75, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
InChIKey: AKOOIMKXADOPDA-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.41, ALogP 2.46, HBA 4, HBD 2, PSA 90.01, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1
InChIKey: YBKVGOBLICBMNQ-YUDMECHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MTOJALFZALZYIF-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.37, ALogP 4.99, HBA 6, HBD 3, PSA 105.24, QED 0.47
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)c(C)c4)nc32)C1
InChIKey: FVIPOAKQXPTAPE-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 616.74, ALogP 4.78, HBA 8, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): C=CC(C)(C)c1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(OC)cc1O
InChIKey: SBFCFKRTGBYGAE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.52, ALogP 5.49, HBA 6, HBD 3, PSA 96.22, QED 0.52
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2ccnc2)cc1OC
InChIKey: RFOQUGFDHQVOGR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.42, ALogP 4.07, HBA 5, HBD 1, PSA 48.31, QED 0.63
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2ccccc2-c2ccc(Cl)cc2)c1C
InChIKey: YTCOIYVAGMORHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.9, ALogP 6.22, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: CAEJVMUOLGBSAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.47, ALogP 3.32, HBA 10, HBD 0, PSA 105.02, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QANOEHVMUYBMFS-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.67, ALogP 1.31, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): c1cncc(COC2CCCNC2)c1
InChIKey: NGYNSMZIHJNHSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Cc1ccccc1/C=C/CN(C)Cc1cccc2cc[nH]c12.Cl
InChIKey: LTMOXHMHWYVELD-ICSBZGNSSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 4.62, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CC(COC(F)F)N1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: CWZZQTPCCOTSOP-WOKNPCPGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 639.71, ALogP 3.57, HBA 11, HBD 1, PSA 129.43, QED 0.29
Compound (SMILES): Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WOFBWIHYCXPNDB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1OS(N)(=O)=O
InChIKey: HIRXKPDLVDIEOR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 220.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.43, ALogP 3.52, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human AbL expressed in insect cells using Poly(Glu:Tyr) as substrate in presence of [gamma-32]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3nccnc3C2=O)cc1
InChIKey: ZLLASSKSYROVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.34, ALogP -0.04, HBA 6, HBD 1, PSA 123.32, QED 0.78
Compound (SMILES): CCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIKey: KDRZEWARDHGSRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.44, ALogP 3.62, HBA 5, HBD 1, PSA 96.54, QED 0.64
Compound (SMILES): CCCCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: IPQZXYHKQZYQBM-DEOSSOPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.51, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1
InChIKey: WPROZZVNORBNEY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.24, ALogP 5.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(F)nc2)cc1
InChIKey: FCZBRVUMWYMVSP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.46, ALogP 3.54, HBA 4, HBD 4, PSA 92.07, QED 0.3
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: XPJUDVQUWVBVEU-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 analysis
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 297.37, ALogP 3.91, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21
InChIKey: KOFKPCIKABPAPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.34, ALogP 1.32, HBA 5, HBD 3, PSA 100.43, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(S(C)(=O)=O)cc3)ncn2)c1
InChIKey: SOMGGAOBGZGXCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.52, ALogP 2.28, HBA 8, HBD 3, PSA 130.15, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12
InChIKey: YMZVXZMLBDMWGA-YXOJNZSOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 505.48, ALogP 3.76, HBA 8, HBD 6, PSA 169.69, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COc1ccc(-c2ccccc2)cc1C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: RCSDQEFAFLLORA-CUNKRARFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells harboring mCerulean and mCitrine fused Epac protein assessed as increase in cAMP level up to 30 mins by fluorescence assay
Measurement: EC50 = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 3637.97
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: HJTHAPCSXZJFFI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.55, ALogP 3.7, HBA 7, HBD 1, PSA 106.42, QED 0.44
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c4ccccc34)c2cc1OC
InChIKey: KVHGJYKGTRIAIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 15.29 nM (pChEMBL 7.820000171661377)
Descriptors: MW 568.94, ALogP 7.91, HBA 6, HBD 2, PSA 94.6, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XLCQEVVNDWAZBF-XGMRCFMXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1082.32
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccco1
InChIKey: UMGZDFUNVVRTSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.33, ALogP 3.61, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: NZJPQHNBSVEQFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.77, ALogP 3.73, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): CCCCNc1c2ccccc2[n+](C)c2ccccc12.F[B-](F)(F)F
InChIKey: BKTZBFNYKWRXJS-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.38, ALogP 4.03, HBA 1, HBD 1, PSA 15.91, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br
InChIKey: LOCMTOJHSFNZMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 492.44, ALogP 3.79, HBA 6, HBD 0, PSA 54.78, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC(F)(F)F)C1
InChIKey: LLBQUOHKCAYWBR-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 479.43, ALogP 2.49, HBA 6, HBD 2, PSA 100.09, QED 0.42
Compound (SMILES): CC1(C)CCC2(CC1)N[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: MWSDRCOLJKUUNJ-IRUJERLZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 610.51, ALogP 6.75, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: PCASZLNWYDTNME-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 562.6, ALogP 5.68, HBA 7, HBD 1, PSA 90.68, QED 0.25
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: MFGGPEGAWRYLDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.64, ALogP 5.87, HBA 6, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ccccc2)c(-c2nn(C)c(=O)cc2OC)c1
InChIKey: OOWKSWYUEJOQPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.43, ALogP 3.39, HBA 6, HBD 2, PSA 94.48, QED 0.67
Compound (SMILES): c1cncc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: SVFVGWHAKDHRKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.29, ALogP 2.6, HBA 5, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): C[C@@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: CEYPNEJNCVBNLW-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccccc1F
InChIKey: FMPSOQQYUWKUBB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.33, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: MRRIVBXLBAEIIK-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1011.33
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3cccnc3)CCO4)cc2)cc1
InChIKey: BHOWGNHDMDOGNC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 544.69, ALogP 5.91, HBA 6, HBD 1, PSA 81.12, QED 0.3
Compound (SMILES): CCCCCCCCCCOCC1CN(C(=S)SSC(=S)N2CCCOC(COCCCCCCCCCC)C2)CCCO1
InChIKey: YPSCMNQUKHHZAR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 693.16, ALogP 9.43, HBA 8, HBD 0, PSA 43.4, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WBVDCXTYWRMDLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.5, ALogP 0.82, HBA 7, HBD 2, PSA 114.2, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: LRXHNPHXVUPZBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 543.55, ALogP 3.64, HBA 8, HBD 1, PSA 110.81, QED 0.36
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)o3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: MUEXGFNPGFIQOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.95, ALogP 5.67, HBA 4, HBD 3, PSA 104.56, QED 0.27
Compound (SMILES): CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HOWICUYRWBCICG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.96, ALogP 5.05, HBA 4, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): CCCC(=O)Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(=O)n1
InChIKey: JBZNUSDZMYOPGK-FVXPEPLUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B S282T mutant in HCV genotype 1b replicon expressed in human HuH7 cells after 72 hrs by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 598.56, ALogP 3.1, HBA 11, HBD 3, PSA 167.31, QED 0.23
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: MWCMHNJTYDBIQK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): COc1ccc(OCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: FXLFRNUCXRJJAQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 502.97, ALogP 6.69, HBA 6, HBD 0, PSA 45.51, QED 0.24
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1
InChIKey: AEBFDIMPYMKICI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 270.33, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cncc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: SYISLWZKVAOHOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 2, PSA 106.26, QED 0.71
Compound (SMILES): Cc1c(-c2ccc(N3CCN(C)CC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
InChIKey: NRUZNJWVGOUCHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.91, ALogP 3.05, HBA 5, HBD 1, PSA 67.39, QED 0.74
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\C#N)NC1c1ccco1
InChIKey: VYPCOQVOOMULMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.28, ALogP 1.19, HBA 5, HBD 2, PSA 99.65, QED 0.63
Compound (SMILES): O=C(CCNC(=O)C(Cc1ccccc1)Cn1ccnc1)OCc1ccccc1
InChIKey: RNQBFDJDOFFQJU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.47, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(C(=O)N(C)[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1
InChIKey: UPCGOPZWVBKZPL-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.02, ALogP 5.91, HBA 4, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: OMJCQXZLUQBYND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.39, ALogP 2.37, HBA 10, HBD 0, PSA 92.25, QED 0.48
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: HLSJTCJWYHPDEL-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 2.88, HBA 3, HBD 2, PSA 85.75, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)NCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: HWCQAMUELSLEQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 536.64, ALogP 4.18, HBA 8, HBD 5, PSA 153.51, QED 0.14
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(Br)cc24)CCN(C(C)=O)C3)cc1Cl
InChIKey: UEXZQFKNSPPGNH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 474.79, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2sc(-c3cccc(F)c3)cc12
InChIKey: ISZIVZNFLOJNCE-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.45, ALogP 3.37, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): Cn1cc(-c2cc3c(cc2F)ncc2ncc(=O)n(C4CCN(CC#N)CC4)c23)cn1
InChIKey: WFVJLSLKMKUNFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.45, ALogP 2.64, HBA 8, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: AFCCRPMWCRFWJG-RBZFPXEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.29, ALogP 4.26, HBA 3, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
InChIKey: RBVLWELRBBSICU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.62, ALogP 6.02, HBA 4, HBD 1, PSA 58.36, QED 0.37
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LIWILYFAWRFIOH-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.47, ALogP 3.23, HBA 7, HBD 1, PSA 120.62, QED 0.6
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)NO
InChIKey: YZNJLJBPUDHJRW-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.38, ALogP 1.98, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: AZGFLBZQLRLLBM-GDNBJRDFSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.36, ALogP 3, HBA 6, HBD 2, PSA 93.31, QED 0.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: IPDCVRGXJBLVLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.54, ALogP 1.97, HBA 8, HBD 0, PSA 95.67, QED 0.74
Compound (SMILES): Cl.Cl.N=C(N)NCCc1cccc(CCc2cnc(N3CCOCC3)nc2)c1
InChIKey: RCTFTHBNYBTSAS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 1.12, HBA 5, HBD 3, PSA 100.15, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: QVCGESSMYOMFTD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.38, ALogP 3.31, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)n12
InChIKey: OXMFSNZRKNLRNH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 402.38, ALogP 4, HBA 7, HBD 0, PSA 70.13, QED 0.5
Compound (SMILES): COc1ccccc1CNC1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1
InChIKey: INKOOXRAOQQBBM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 461.59, ALogP 4.17, HBA 7, HBD 1, PSA 65.38, QED 0.45