lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: WYPLTVNNEJMOPP-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 = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(CC(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: YNNRPWIKQWGSPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 518.59, ALogP 5.3, HBA 6, HBD 1, PSA 80.59, QED 0.39
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: NYSJLTNEFDTVIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: RGAQWGCPPCLXIL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 308.43, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1
InChIKey: UWGQNVKEQMCXMS-UNMCSNQZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.54, ALogP 2.95, HBA 6, HBD 3, PSA 97.5, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](SCc3ccc(CS[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc34)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LFRRRAZEVRVKEH-ARQUTJHVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of galectin-3 in C57BL/6 mouse jejunum using SK-5100 as substrate incubated for 30 mins by VAA staining based microscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 868.93, ALogP -5.45, HBA 22, HBD 14, PSA 338.6, QED 0.08
Compound (SMILES): CC1(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)CC1
InChIKey: LAVXMCGYGWKKFA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 326.33, ALogP 2.78, HBA 6, HBD 0, PSA 71.27, QED 0.86
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3cccc(Cl)c3Cl)C2)cc1
InChIKey: LXVQVLCJMTXPKB-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 10214 nM (pChEMBL 4.989999771118164)
Descriptors: MW 401.72, ALogP 7, HBA 2, HBD 0, PSA 15.6, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: KMNQIPOXOHRNFD-HXUWFJFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 382.53, ALogP 5.19, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1OCc1ccccc1SC(F)(F)F
InChIKey: NDWAYRUARVCIQB-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 384.42, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIKey: LNZBKHMXPFCMOB-NIVWZPTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): CCC(=O)NCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: CTUDBAMAFBXVJK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 554.6, ALogP 4.72, HBA 7, HBD 3, PSA 127.88, QED 0.26
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccccc2OC)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: POMONXYCNAOYDF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 479.49, ALogP 5.63, HBA 8, HBD 1, PSA 95.71, QED 0.32
Compound (SMILES): O=C(CCCCCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: KTYLHDTWWNMYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 3.84, HBA 6, HBD 3, PSA 108.72, QED 0.25
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21
InChIKey: MDOHBHVKAWMFFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIKey: TUEKTSQDUDFOLZ-AFBMGJRZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.43, ALogP 4.36, HBA 4, HBD 3, PSA 109.46, QED 0.48
Compound (SMILES): CC[C@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1
InChIKey: DWDPXQPOOOEJJN-VIFPVBQESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 301.35, ALogP 0.49, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JTXRTFXANHGCBX-PZOHKCEOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 816.02, ALogP 3.26, HBA 9, HBD 5, PSA 177.76, QED 0.1
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VPTGWYIHBLFZBJ-KRWDZBQOSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 521.72, ALogP 5.73, HBA 5, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc2)nc2ccccc21
InChIKey: KOQGNGRWKBZXFG-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 4.75, HBA 4, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): CS(=O)(=O)N(C(=O)c1cc(NN2CCOCC2)c(Cl)cc1Cl)c1cc(F)c(F)c(F)c1
InChIKey: BLDKLQWNOHNECW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.31, ALogP 3.68, HBA 6, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](Sc5ccccn5)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: GLWMJQZKDJBLOZ-DQUFFZNGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.02, ALogP 3.51, HBA 8, HBD 3, PSA 101.27, QED 0.44
Compound (SMILES): CC(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QYPYIXDNCYSWRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.47, ALogP 2.24, HBA 6, HBD 2, PSA 95.42, QED 0.81
Compound (SMILES): O=C(O)c1cc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)cs1
InChIKey: POIMPVBKSPDBMC-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.56, ALogP 5.38, HBA 5, HBD 2, PSA 75.09, QED 0.35
Compound (SMILES): CCN(CC)c1ccc2cc(-c3cc4ccc(N(CC)CC)cc4oc3=O)c(=O)oc2c1
InChIKey: MBQBLMOCTYBTMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.52, ALogP 5.26, HBA 6, HBD 0, PSA 66.9, QED 0.37
Compound (SMILES): CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1F
InChIKey: XRZWFUAXYKKTQC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.52, ALogP 4.16, HBA 6, HBD 0, PSA 81.2, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccccc2)c1)B(O)O
InChIKey: MLGRIYLSHNIMAH-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.41
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1
InChIKey: UVEJVYCOPAJWGV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 474.54, ALogP 2.35, HBA 9, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NCc3ccc(NC(C)=O)cc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: VYASXJLYVRBHMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.66, ALogP 4.86, HBA 9, HBD 2, PSA 123.8, QED 0.26
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccc(F)c1
InChIKey: DVLVMVAEIPBHRP-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 221.28, ALogP 1.6, HBA 1, HBD 2, PSA 39.12, QED 0.81
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: HXDLNYJHXHCKKU-IFVHXUSFSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 633.65, ALogP 4.17, HBA 8, HBD 2, PSA 138.01, QED 0.28
Compound (SMILES): COc1cccc(N/C(=N/C#N)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: BKZLASBRTMKYQM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.46, ALogP 3.75, HBA 3, HBD 2, PSA 69.44, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(I)cc1)c1ccc2c(c1)OCCCO2
InChIKey: FFQFQIDNAXYEPQ-YBFXNURJSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.22, ALogP 3.22, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: BUEJIFZTPCLPMU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): Cc1cc(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c(F)cc1CCC(=O)O
InChIKey: GDOVIWKLRSEEIE-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.81, ALogP 6.06, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(Cl)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: AHSHELPWWSUNFT-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 assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.78, ALogP 4.99, HBA 6, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZUQQUCYCGBKPL-UHUHPXKPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 612.68, ALogP -0.72, HBA 11, HBD 7, PSA 210.93, QED 0.13
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)cc32)nc1
InChIKey: HTAFDYZRIYQJFP-SJORKVTESA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.43, ALogP 4.43, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: LNSCVAIBKXTZPJ-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 assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.35, ALogP 3.74, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): Cc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VPCBUIFZQHYYDU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.52, ALogP 4.32, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): CNC(C)C(=O)c1ccccc1
InChIKey: LPLLVINFLBSFRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Activity at SERT (unknown origin) assessed as release of [3H]HT
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 163.22, ALogP 1.48, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC(C)C[C@H](N)Cc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: KWHWTZDVUUPSGW-ZDUSSCGKSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.8, ALogP 3.65, HBA 2, HBD 2, PSA 54.7, QED 0.88
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DOBQGPOTXBQEPS-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.48, ALogP 4.38, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3C#N)ccc21
InChIKey: OCYPGMCMVGHLRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: UAOQHESAGJIVAF-RMZVSWGKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 2452.97
Compound (SMILES): NC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: TXJCFAYDADYYJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.36, ALogP 2.78, HBA 4, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): O=C1CCCN1C(c1ccc(F)cc1)c1c(O)ccc2ccccc12
InChIKey: VQOVNLJKGIBYIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 335.38, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: YESJMOPOKUWXHE-MEDUHNTESA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 296.3, ALogP 3.78, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: OVUUBMMQUPSVRE-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.64, ALogP 3.23, HBA 5, HBD 5, PSA 124.35, QED 0.16
Compound (SMILES): O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: NZDQDPKZQDWCOF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 479.96, ALogP 4.33, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCOC)c2cn1
InChIKey: BMGHOFGNTZXSPS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.5, ALogP 3.62, HBA 6, HBD 3, PSA 114.47, QED 0.46
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccccc2F)ccc2cccnc12
InChIKey: BFQVXGIHOQPUNJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.37, ALogP 4.07, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)NO)c1
InChIKey: CRMUJGUKCLJRSN-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 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CCO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: OOPOAZORECVGSO-GRTQGXPSSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.44, ALogP 3.36, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1
InChIKey: MLPVNDLUJRCVQO-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 164.62 nM (pChEMBL 6.78000020980835)
Descriptors: MW 520.63, ALogP 6.04, HBA 6, HBD 2, PSA 75.6, QED 0.21
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: BLKLWUAZLLDUJP-SANMLTNESA-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Cl)c(=O)[nH]2)c1
InChIKey: GEVZOEWVDMHSHC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.83, ALogP 4.08, HBA 4, HBD 2, PSA 83.05, QED 0.52
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: AIRVMUGRIFXGRE-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cc(C(F)F)n1
InChIKey: FFNFOPGYCMQCGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 361.28, ALogP 3.39, HBA 6, HBD 1, PSA 89.89, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IOUPLWDACNSBDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.42, ALogP 0.76, HBA 6, HBD 2, PSA 149.47, QED 0.53
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: RPOUYGHOBYCUHS-UUOWRZLLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): O=CN(O)C(CCc1ccccn1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: ANFAVNFSUAAPMH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.95, ALogP 1.43, HBA 7, HBD 1, PSA 106.94, QED 0.35
Compound (SMILES): Nc1nc(NCc2cccc(Cl)c2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: DMXWQKZZEVIECP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.79, ALogP 3.66, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(NC(C)=O)c1
InChIKey: ZOORHCYNBNASAR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.66, ALogP 4.33, HBA 7, HBD 3, PSA 102.33, QED 0.23
Compound (SMILES): CC(=O)Nc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XZZZCTNRNINFIV-NRFANRHFSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 55570 nM (pChEMBL 4.25)
Descriptors: MW 431.96, ALogP 3.29, HBA 5, HBD 3, PSA 73.83, QED 0.57
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cncnc4)C3)c(N)c2c1C
InChIKey: NHTPBIHSYIQCFC-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1
InChIKey: DSUGTXODCTUGTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 29040 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.37, ALogP 3.92, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: KXZFJCBZOPBKMK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 293.44 nM (pChEMBL 6.53000020980835)
Descriptors: MW 480.65, ALogP 5.03, HBA 4, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: QRBOUAQFSFWZNI-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 <= 10 nM (pChEMBL 8)
Descriptors: MW 497, ALogP 3.1, HBA 9, HBD 3, PSA 143.04, QED 0.43
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChIKey: JSFPZUBRLYUNHU-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.71, ALogP 4.28, HBA 10, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(Cl)cc1c2=O
InChIKey: OQWFYEYEKDJZMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.69, ALogP 1.53, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCC(N)CC3)c2n1
InChIKey: PPYABCSZOJIKBY-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.11, ALogP 3.49, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): COc1ccc(F)c(N2CCC(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: STIQTZQCXKZGNH-TZIWHRDSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.53, ALogP 5.53, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): COCCNC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12
InChIKey: QTYGDDRAKZXDGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.42, ALogP 0.67, HBA 9, HBD 2, PSA 119.84, QED 0.44
Compound (SMILES): Cl.NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(F)cc1
InChIKey: QHEGRGSNBZKCBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.19, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Clc1cccc(-c2ccnc3[nH]ccc23)c1
InChIKey: IENUMFKDRLVZKQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: YKPZOVVLNSAWPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.5, ALogP 6.66, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UBDOLIUKYQBEPP-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 569.68, ALogP 3.1, HBA 7, HBD 4, PSA 149.96, QED 0.25
Compound (SMILES): COc1cccc2nccc(Nc3ccnc(-c4cc(C)ccc4F)c3)c12
InChIKey: UYQRPMUFNIYIDR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.4, ALogP 5.5, HBA 4, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): CCc1ccc(N2C(=O)CS/C2=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: ZUXFXWDXFWYXHI-FCDQGJHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 438.34, ALogP 4.1, HBA 5, HBD 1, PSA 71, QED 0.69
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
InChIKey: JORSMLRHZLRFBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of full length recombinant human N-terminal His6-tagged PKM2 expressed in Escherichia coli BL21(DE3) using PEP as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins in presence of ADP by Kinase-Glo luminescence assay
Measurement: AC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 620.32, ALogP 5.6, HBA 6, HBD 2, PSA 102.2, QED 0.19
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3C4CCC3COC4)cc2)cn1
InChIKey: MRSAAOGDVNDADH-RUDMXATFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.52, ALogP 3.5, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CC(C)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: FPUNSMTXHBASTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.41, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC(c1ccccc1F)N(C1CCN(CCCn3ccnc3-c3ccccc3)CC1)C2=O
InChIKey: VQFOSSICFGIWOC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 539.66, ALogP 5.82, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): CC1=CC(=O)C(=O)c2c(-c3ccccc3)cn(S(=O)(=O)c3ccccc3)c21
InChIKey: PGNULCSNSPVKAD-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.42, ALogP 3.56, HBA 5, HBD 0, PSA 73.21, QED 0.65
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3cccc(Cl)c3)cc2)=NN1
InChIKey: RSJDPJRFUFROTK-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.73, ALogP 3.56, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)c(C#N)c2)cc1
InChIKey: LHWOZAIMFGXCRL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.46, ALogP 5, HBA 6, HBD 2, PSA 132.08, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2.[Br-]
InChIKey: LTERFXIDAXCWCJ-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.44, ALogP 3.77, HBA 5, HBD 0, PSA 82.55, QED 0.26
Compound (SMILES): CCCCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: UZWPVWGVTNCCHJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 336.44, ALogP 4.22, HBA 3, HBD 1, PSA 65.09, QED 0.52
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cccnc3)cc2c1
InChIKey: UHQDSIYLTHMXRO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli using RS repeat substrate peptide after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.39, ALogP 3.58, HBA 4, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1c1ccccc1
InChIKey: ZSAGXWMRDJNQTG-UHFFFAOYSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 562.68, ALogP 4.6, HBA 9, HBD 1, PSA 106.81, QED 0.33
Compound (SMILES): COc1cc(/C=N/n2cnnc2SCc2cc(=O)c(O)co2)ccc1O
InChIKey: GDDYNWAALIXMNO-NGYBGAFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.38, ALogP 1.83, HBA 10, HBD 2, PSA 122.97, QED 0.49