lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc(F)ccc23)n[nH]1
InChIKey: JTBSURFUXQFMSP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6282 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.34, ALogP 4.21, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CN(C)CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: AMGHKOBOERSKPP-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.45, ALogP 1.91, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: JGMBAFJTUVFCTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.97, ALogP 3.96, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: ODPNRWJAAAYBBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 410.88, ALogP 6.31, HBA 5, HBD 2, PSA 76.97, QED 0.41
Compound (SMILES): COc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: WQTVAZQUSHWOCP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.43, ALogP 3.82, HBA 7, HBD 2, PSA 107.95, QED 0.47
Compound (SMILES): Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: SVCJXYPZXZIYMJ-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 537.52, ALogP 4.23, HBA 8, HBD 3, PSA 127.08, QED 0.27
Compound (SMILES): N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: LTZJDONSXSGMCU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 369.24, ALogP 3.15, HBA 4, HBD 0, PSA 74.31, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3cccc(NC(=O)Nc4cccc(-c5nc6cc(CC(=O)O)ccc6o5)c4)c3)nc2c1
InChIKey: QVXSYMJBGNIXPI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.54, ALogP 6.2, HBA 7, HBD 4, PSA 167.79, QED 0.17
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: DXSIFGLWZDIPKD-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 320.39, ALogP 3.47, HBA 4, HBD 0, PSA 45.49, QED 0.85
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O
InChIKey: UPCTYABPVBIXBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.38, ALogP 2.6, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCCC1C(O)Cn1c2ccccc2c2ccccc21
InChIKey: FWZDIPOPXIIHLD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-LPHOPBHVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): COc1cc(F)ccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: FLPJDBJOIBTDDY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-n2cc(I)cn2)n1)C1CC1
InChIKey: XKHRDUPMIXLGTD-NXEZZACHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.31, ALogP 3.08, HBA 7, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(Cl)c(Cl)c1
InChIKey: HGNUJMDQOKFSDT-WJDWOHSUSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.13, ALogP 1.84, HBA 5, HBD 2, PSA 87.45, QED 0.36
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: QXRHCJQRPJNXHT-RUZDIDTESA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 587.56, ALogP 6.24, HBA 6, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1I
InChIKey: KBLQEIDQNVDLNI-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.3, ALogP 2.19, HBA 5, HBD 2, PSA 78.95, QED 0.35
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccc(CC(O)Cc3ccc(C(=O)Nc4cccc(CC(=O)O)c4)cc3)cc2)c1
InChIKey: HIKRGZDXZMSGFQ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.61, ALogP 4.59, HBA 5, HBD 5, PSA 153.03, QED 0.17
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(C=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: NPRCQFFONWNIFU-RIYZIHGNSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 4.37, HBA 4, HBD 1, PSA 63.6, QED 0.35
Compound (SMILES): O=C(NCc1nc2ccccc2o1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: VUAQDUSCRRQJIZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 570.61, ALogP 4.3, HBA 8, HBD 2, PSA 132.01, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1cncnc1
InChIKey: GDQVLTICEIGZDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.24, ALogP 5.37, HBA 6, HBD 0, PSA 77.84, QED 0.39
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: YPHPMZXEJNUQSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.5, ALogP 5.73, HBA 6, HBD 1, PSA 84.65, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: YREKTTIVMIRGOJ-RKFFNLMFSA-N
Target: Proteasome subunit beta type-2 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P25043
Assay: Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.57, ALogP 2.6, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: RWKXJNWNTFOJQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.35, ALogP 2.2, HBA 8, HBD 3, PSA 160.32, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccncc2)n1)C1CC1
InChIKey: JZOVQRSRIPIGKZ-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 324.43, ALogP 3.35, HBA 6, HBD 2, PSA 75.62, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCc3cc(OC)c(O)cc3C2)cc1
InChIKey: JFKCCUAHUNXNFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 384.48, ALogP 2.98, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): CSc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c1
InChIKey: VZKIHEZUJMTOGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.52, ALogP 5.87, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)cc1
InChIKey: XZPGJRJXFPHTDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.73, ALogP 5.57, HBA 5, HBD 1, PSA 30.98, QED 0.4
Compound (SMILES): NCCOCCOCCNc1nc(NCc2cccc(F)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: YDEZMVCVLJSRJU-UHFFFAOYSA-N
Target: Prohibitin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O35129
Assay: Induction of PHB2-mediated melanogenesis in mouse Melan-a cells assessed as pigmentation after 72 hrs
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.45, ALogP 3.51, HBA 9, HBD 3, PSA 116.44, QED 0.12
Compound (SMILES): COc1ccncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: DDVYETORLOKDSF-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Cy5-labeled p53 derived TFSDLWKLL peptide binding to C-terminal biotin-labelled human MDM2 (2 to 188 residues) by TR-FRET assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 521.45, ALogP 7.21, HBA 5, HBD 0, PSA 60.25, QED 0.28
Compound (SMILES): CCOC(=O)c1cc2cc(CC(=O)c3ccc(O)cc3O)ccc2o1
InChIKey: BXFHNUKZABARSI-UHFFFAOYSA-N
Target: Isocitrate lyase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WKK6
Assay: Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21(DE3) using DL-isocitrate as substrate incubated for 25 mins in presence of MgCl2 by 1H NMR method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.33, ALogP 3.45, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: UBKMKNGBMOPGPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 448.5, ALogP 5.15, HBA 6, HBD 0, PSA 89.75, QED 0.3
Compound (SMILES): N#Cc1cnc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cn1
InChIKey: XSOPXCLPEKUVFB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 534.02, ALogP 4.94, HBA 7, HBD 0, PSA 90.42, QED 0.32
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: DZOBIUPSYGTFNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.68, ALogP 5.51, HBA 10, HBD 2, PSA 157.86, QED 0.24
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1C(c1ccc(Cl)cc1)=NC2
InChIKey: GYHZCGZGNRYQKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by biotinylated acetyl-histone addition and measured after 30 mins by AlphaScreen method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.83, ALogP 4.11, HBA 5, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NC3CC3)cnc12
InChIKey: UNAWOCNJDJPOHK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.43, ALogP 3.02, HBA 6, HBD 3, PSA 83.35, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1
InChIKey: RZIRONMNNSSKPK-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 612.62, ALogP 6.11, HBA 5, HBD 6, PSA 156.02, QED 0.11
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(NC(C)C)ncc32)cc1
InChIKey: DVDNHJJINLEZSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.43, ALogP 3.86, HBA 6, HBD 3, PSA 90.88, QED 0.52
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: STLVHIWKDXQFLB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 727.81, ALogP 7.65, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CC(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: NEDLDPMBQCLFFX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.53, ALogP 3.88, HBA 6, HBD 2, PSA 116.37, QED 0.44
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(OC)cc1
InChIKey: YXOPGERQTLBTEO-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.33, ALogP 1.68, HBA 6, HBD 0, PSA 79.63, QED 0.48
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(C(N)=O)c2)n1
InChIKey: FSQWAYOLAJDBQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.38, ALogP 2.27, HBA 6, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: COVNPNBWKVMQRQ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 399.34, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IWISQYIKETZFPU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.56, ALogP 5.83, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1
InChIKey: YWMPCCYNGABIMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.33, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: LXLKXWCGENJJBA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 472.98, ALogP 4.28, HBA 6, HBD 0, PSA 66.63, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cc(Cl)c(Cl)cc2Cl)[C@H]1c1ccccc1
InChIKey: YFFCYEHSEKHTGI-CMOCDZPBSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 475.75, ALogP 6.45, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): C[C@@H](Nc1nc(N[C@H]2CCCC[C@@H]2O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: DNYYBCNJEMMGNA-ZLDLUXBVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.46, ALogP 3.88, HBA 7, HBD 3, PSA 95.85, QED 0.65
Compound (SMILES): N#Cc1cnc(NCc2cccc(Cl)c2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: UNLPWZWHJZILIY-AGTFTFTASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.96, ALogP 4.18, HBA 6, HBD 3, PSA 99.65, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(CSc3ccccc3)[se]2)cc1
InChIKey: AEADENKIWYZXNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.39
Compound (SMILES): CNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
InChIKey: HDQJAUIGCPTYNR-AATRIKPKSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.45, ALogP 2.05, HBA 7, HBD 2, PSA 102.96, QED 0.72
Compound (SMILES): O=C(CCCCCn1[se]c2ccccc2c1=O)NO
InChIKey: OYSKTXINFFSZDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.24
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@](C)(CO)C=C3CC[C@@H]2C1(C)C
InChIKey: RWLKTUWQTAYASA-QEUPLWARSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 8451 nM (pChEMBL 5.070000171661377)
Descriptors: MW 334.5, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCNCC2)cc1
InChIKey: LFEFWBNPLNQCGI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.88, ALogP 3.33, HBA 5, HBD 1, PSA 45.46, QED 0.77
Compound (SMILES): CN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: SUGWAZSXKZVAHS-OQKWZONESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.49, ALogP 4.86, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): N#C/C=C/c1ccc(Nc2cc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: SIAJTAVXVUUNHN-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.58, ALogP 4.51, HBA 9, HBD 3, PSA 121.92, QED 0.28
Compound (SMILES): CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2
InChIKey: OKZVXALNOKYCRL-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human mTOR after 1 hr by KINOMEscan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 338.37, ALogP 2.82, HBA 6, HBD 2, PSA 106.67, QED 0.32
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: CORPMYWOXVNJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.94, ALogP 4.65, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(F)c1
InChIKey: IEUSSUSUNMFYEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 297.29, ALogP 2.99, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): C#CCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: UVHPTIHVNPHEKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.54, ALogP 4.21, HBA 8, HBD 2, PSA 123.72, QED 0.37
Compound (SMILES): NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: KSRUWPGTHCFOAK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.29, ALogP 2.24, HBA 3, HBD 1, PSA 61.55, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)cc1
InChIKey: VRVWMFAYRLRIFU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.34, ALogP 5.4, HBA 3, HBD 1, PSA 74.68, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12
InChIKey: ROVSAJMSDNDAPG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.56, ALogP 3.08, HBA 6, HBD 2, PSA 97.62, QED 0.7
Compound (SMILES): CC(Oc1cccc(Cl)c1)c1nc([C@H]2[C@H](c3ccc(S(N)(=O)=O)cc3)C2(C)C)no1
InChIKey: PRKVOXXGZQCNQX-OTLVQASYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.94, ALogP 4.42, HBA 6, HBD 1, PSA 108.31, QED 0.6
Compound (SMILES): O=C(O)Cc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
InChIKey: QGYVBIBXWFZNHR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.43, ALogP 4.65, HBA 5, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): COc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)c2c1CCO2
InChIKey: CADHWTGZCAYZEA-IDYLKPADSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.47, ALogP 1.48, HBA 8, HBD 3, PSA 106.84, QED 0.61
Compound (SMILES): Nc1oc2c(-c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IMLCAFRPRFAYPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 353.78, ALogP 5.61, HBA 4, HBD 2, PSA 64.08, QED 0.5
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@@H](C)CC(N)=O)c34)CC2)CC1
InChIKey: RGHNWSCEPVZMFH-SZMVWBNQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 1.6, HBA 7, HBD 2, PSA 108.86, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)cc1OC
InChIKey: ZGIXTFSDVIFOHR-BSYVCWPDSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.44, ALogP 3.15, HBA 5, HBD 1, PSA 80.23, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: IPINBQQYPMNIBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.6, ALogP 3.09, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1ccc(Cl)c(Cl)c1
InChIKey: JKWKHVDAYNCGRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.68, ALogP 6.61, HBA 2, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3N3CCOCC3)n(C)c(=O)c(=O)n4C)cc2c1C
InChIKey: NJZZSLIBWRZTKN-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 556.6, ALogP 2.11, HBA 11, HBD 1, PSA 142.08, QED 0.28
Compound (SMILES): COc1cc2c(=O)n([C@@H](C(=O)NCC(F)(F)F)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: JUIHFZZNBSJCSO-GOSISDBHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1163.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 476.46, ALogP 3.92, HBA 6, HBD 2, PSA 98.24, QED 0.41
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccc(F)cc32)n1
InChIKey: UCVBGOFWXMCWGA-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.51, ALogP 1.8, HBA 9, HBD 1, PSA 116.23, QED 0.64
Compound (SMILES): Cn1c(=O)n(Cc2ccno2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: HXHZYYDJMMUVGV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 390.42, ALogP 0.57, HBA 8, HBD 1, PSA 116.2, QED 0.68
Compound (SMILES): c1cc(-c2ccc(Oc3nccc4occc34)cc2)n2ccnc2c1
InChIKey: LXWUHUKLUZUIPE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 327.34, ALogP 4.93, HBA 5, HBD 0, PSA 52.56, QED 0.47
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DSTUXLXRYDDCRN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.77, ALogP 5.9, HBA 3, HBD 2, PSA 38.05, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: SUOAVLWSWBBIOE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 3.97, HBA 5, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: YNDWMNQIYKZBRO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 590.62, ALogP 5.41, HBA 5, HBD 2, PSA 115.22, QED 0.32
Compound (SMILES): COc1ccccc1COC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: CCOOXICNLVHZLS-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CCOCC3c3ccccc3)c2c1
InChIKey: ZIWQTVTUGSSYDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.7, ALogP 4.16, HBA 9, HBD 0, PSA 74, QED 0.34
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c12
InChIKey: AEPGROUWXONGID-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.48, ALogP 2.91, HBA 6, HBD 1, PSA 54.69, QED 0.92
Compound (SMILES): COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(N)ccc43)CC2)c(Cl)c1Cl
InChIKey: WNUZKUFJPNTKCZ-ZDGMYTEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.46, ALogP 5.44, HBA 4, HBD 2, PSA 70.83, QED 0.55
Compound (SMILES): CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KMFBYRKHMNFPPI-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 331.24, ALogP 2.76, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: SKUJQZRDBDIJFM-WUXMJOGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 468.94, ALogP 4.6, HBA 6, HBD 1, PSA 88.85, QED 0.36
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnc(N(C)C)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: JCCKMFUWIMHBHD-LLVKDONJSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 30240 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.28, ALogP 5.19, HBA 5, HBD 0, PSA 51.14, QED 0.55
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3cscc23)CC1
InChIKey: CGJHNQUGOCNJEA-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 276.41, ALogP 2.98, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC1CCCCC1
InChIKey: OTRIMYIMUTYJSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.49, ALogP 2.77, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): Nc1oc2c(-c3cc(F)nc(F)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DAYGTXIWUJVABE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 390.75, ALogP 5.29, HBA 5, HBD 2, PSA 76.97, QED 0.46