lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIKey: XESRCQBTXDNFSV-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 3.7, HBA 6, HBD 1, PSA 87.66, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: MFZLMACKJGFEJM-NVNXTCNLSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.41, ALogP 2.95, HBA 5, HBD 2, PSA 69.08, QED 0.85
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1
InChIKey: VJFKSXHAFLCLLP-CALCHBBNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.65, ALogP 5.44, HBA 8, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIKey: QDZDHZKATXAMLS-JCMHNJIXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.5, ALogP 3.64, HBA 5, HBD 3, PSA 127.17, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ITBFUPXYZRTBGZ-WPIPPELCSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by Cornish-Bowden plot analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1621.93
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C(F)(F)F)n2)C1=O
InChIKey: MNWMAFFICUVGRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1-c1cnn(C)c1
InChIKey: QQUMGYBAAANUTG-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 2.21, HBA 6, HBD 0, PSA 74.39, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(O)c2)cc(OC)c1OC
InChIKey: GXDVUKSFUWXQIV-BQYQJAHWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1ccc(-c2c(Nc3cnncn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: FFCOVANDTCJGPZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.52, ALogP 4.96, HBA 8, HBD 2, PSA 110.09, QED 0.34
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc21
InChIKey: JWOWVKFLHKSOPE-UHFFFAOYSA-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 measured after 30 mins by TR-FRET assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.39, ALogP 2.91, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2)n1
InChIKey: YRDIBDAUNOEDFR-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.49, ALogP 2.6, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: OPELYZQWTVKOJN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.69, ALogP 3.04, HBA 9, HBD 2, PSA 119.45, QED 0.41
Compound (SMILES): O=c1cc(NCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIKey: VWPAFPKFJXSGFM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.48, ALogP 3.58, HBA 6, HBD 1, PSA 61.61, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccccc1.Cl.Cl
InChIKey: ZJLDXFXEQOTOPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.59, ALogP 3.91, HBA 7, HBD 1, PSA 66.29, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cc(Cl)cc(Cl)c2)s1
InChIKey: VKVUKAXKPPJBCN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.25, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3cccc(Cl)c3Cl)cc2)n1
InChIKey: QBSIXQQFPWMBLS-UHFFFAOYSA-N
Target: START domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y365
Assay: Inhibition of StarD10 (unknown origin) using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cc1
InChIKey: ALGIVVJCDLGKII-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.62, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): Cc1cnn(-c2ccncc2N2CCN(C(=O)N(CCF)Cc3ccc(F)cc3)CC2)c1
InChIKey: ICBFYBZBVFDRIP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.5, ALogP 3.43, HBA 5, HBD 0, PSA 57.5, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(Cc2cc3c(nn2)CCNCC3)c1
InChIKey: WPJRCZGBYFSZNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.32, ALogP 2.77, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): CCOc1ccccc1N1CCN(c2cc(=O)oc3c2ccc2ccccc23)CC1
InChIKey: KPQRCIRJSUNBHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.48, ALogP 4.67, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@H](CNS(=O)(=O)c1ccccc1)O[C@@H]2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: TVPPVQPPWRJNEL-JZFYCYHFSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGF-A165 binding to recombinant NRP1 (unknown origin) measured after 2 hrs by competition binding assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 527.6, ALogP -0.52, HBA 8, HBD 6, PSA 202.16, QED 0.12
Compound (SMILES): Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1
InChIKey: XNRZJPQTMQZBCE-SFHVURJKSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of [14C]-L-leucine uptake at LAT1 in human YD-38 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.33, ALogP 4.92, HBA 6, HBD 3, PSA 124.6, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)n3c4c(cccc42)CCC3)CC1
InChIKey: HKOFHLGKVUBWFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.61, ALogP 4.14, HBA 6, HBD 0, PSA 42.64, QED 0.46
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccc(F)cc2)c1
InChIKey: LYPFVLPMHOEBJY-JXMROGBWSA-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 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.45, ALogP 4.4, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F
InChIKey: BKFNRYCNSLJHDB-UTONKHPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.43, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(CCO)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: QFJOQTSMQWPUPK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 537.59, ALogP 4.92, HBA 5, HBD 3, PSA 84.49, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: AYOCHHJBZWKCSC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 550.43, ALogP 3.67, HBA 8, HBD 6, PSA 191.2, QED 0.18
Compound (SMILES): CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
InChIKey: LVJCIECXNXBMIJ-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444, ALogP 3.61, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1
InChIKey: QMMJSZNDYYVMMB-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.37, ALogP 1.05, HBA 6, HBD 4, PSA 142.08, QED 0.36
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C)c2C)n1
InChIKey: OVIRRLKWCWOKQU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 261.29, ALogP 0.27, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(F)(F)F)c4)ccc3s1)CCNC2
InChIKey: RNYHBPZSVHCZMF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.67, ALogP 5.92, HBA 7, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): COCCN1CCN(C(CN2CCC(C3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: KUYOCYKRUIMVGG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.65, ALogP 4.28, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccc(-n2c(COCCF)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: NDIURTOKKQLXTG-FPTDNZKUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2R receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated cAMP level treated with compound for 30 mins followed by vasopressin stinulation for 30 mins by microplate reader assay
Measurement: IC50 = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 461.9, ALogP 3.73, HBA 7, HBD 0, PSA 65.3, QED 0.48
Compound (SMILES): O=c1nc(SCc2cc(F)c(F)cc2F)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: UGJVVYPXMSDXDU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 429.88, ALogP 4.82, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(S)o1
InChIKey: AYEJGGHTKVRWMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 347.42, ALogP 2.5, HBA 6, HBD 2, PSA 85.09, QED 0.69
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(=O)c1c(C)cccc1C
InChIKey: YFNBZJIRUPSVRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.96, ALogP 5.98, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): CCC(=O)NCC(C)(C)c1ccc(F)c(OC)c1
InChIKey: RGEAICXTRXKLRS-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 253.32, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cnc(CC(C)C)s3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: REBXATZOGHQBIQ-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.06, ALogP 6.81, HBA 6, HBD 2, PSA 105.32, QED 0.29
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cc(F)cc(F)c1
InChIKey: IEYXUMXHPMEXLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.29, ALogP 0.41, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: YNYVUJLGINQWRB-ZOBUZTSGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 349.24
Compound (SMILES): COC(=O)CC1CC(=O)N(C)C1
InChIKey: CYBLSPQZUAXOJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 2120000 nM (pChEMBL 2.6700000762939453)
Descriptors: MW 171.2, ALogP 0.03, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cc[nH]n2)cc1)c1ccccc1
InChIKey: BXYRCNCGUCJPBH-CCUDOUGISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 6.54, HBA 2, HBD 2, PSA 65.98, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CCCC2(C)C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: IPZBTQJUQQPCLJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: AOUQYZYSKZXUCN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.61, ALogP 3.5, HBA 6, HBD 2, PSA 125.78, QED 0.51
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: NAIYZJSIJREIKA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.61, ALogP 1.25, HBA 11, HBD 1, PSA 122.83, QED 0.51
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: RKXFRFVCUKPFPF-MOPGFXCFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of kidney-type glutaminase in human BT20 cells assessed as reduction in glutamate level
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 597.62, ALogP 5.11, HBA 9, HBD 2, PSA 131.88, QED 0.26
Compound (SMILES): CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)/C=C(\C)c2ccc(C(F)(F)P(=O)(O)O)cc2)C1
InChIKey: RKOSUZNTELZISV-XZUNAFFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 836.83, ALogP 3.07, HBA 7, HBD 6, PSA 228.54, QED 0.1
Compound (SMILES): CN(C)C(=O)CCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIKey: NRDZOWINXSSAGN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 20 mins followed by stimulation with BzATP for 30 mins by sandwich ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.93, ALogP 4.33, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: VCITXXCATLNLDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1)c1cccs1
InChIKey: RURIBNGWCPHVBU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560, ALogP 6.98, HBA 6, HBD 0, PSA 64.43, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1
InChIKey: GXJDMPRJLZBMRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.59, ALogP 5.1, HBA 8, HBD 3, PSA 98.56, QED 0.29
Compound (SMILES): COc1ccc2c(=O)n(-c3ccccc3Cl)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
InChIKey: NACIRZNEXPMXBY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS SIRT1 as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 543.05, ALogP 6.17, HBA 7, HBD 2, PSA 99.24, QED 0.14
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1
InChIKey: CLDIGTNXYRCRFZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.82, ALogP 2.77, HBA 4, HBD 1, PSA 70.08, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): CCc1cc(Cc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: FJDMZQLQQKHVRK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.85, ALogP 4.58, HBA 3, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SXGODIAHXSERMK-GWRTVUHKSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2208.56
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(F)(F)F)c3cc(NCC(F)(F)F)ccc23)c1
InChIKey: DRURZLSBDKOQPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.4, ALogP 5.48, HBA 3, HBD 2, PSA 42.98, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Br)cc3)c2n1
InChIKey: JIPFGOFGSWBWLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 > 4010 nM (pChEMBL 5.396999835968018)
Descriptors: MW 374.24, ALogP 4.31, HBA 4, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: BZOSPZDADJSUNX-FOCLMDBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.57, ALogP 5.9, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4)c3)nc2c1
InChIKey: YVKHRGWVBURJQE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 4.93, HBA 4, HBD 2, PSA 67.16, QED 0.49
Compound (SMILES): COC[C@]1(C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)CO1
InChIKey: JPVPNKOXULZRPQ-KIZTWDJQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 749.95, ALogP 2.21, HBA 9, HBD 4, PSA 167.7, QED 0.13
Compound (SMILES): O=C1CC(c2ccccc2)Oc2c(Cc3cccc(O)c3O)c(O)c(Cc3cccc(O)c3O)c(O)c21
InChIKey: WNGIBTXFKBGNIR-UHFFFAOYSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of recombinant full length C-Myc/DDK-tagged human SYNJ2 expressed in HEK293T cells using PI(3,4,5)P3 as substrate incubated for 8 mins assessed as hydrolysis of PI(3,4,5)P3 to PI(3,4)P2 by fluorescence polarization assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 500.5, ALogP 4.81, HBA 8, HBD 6, PSA 147.68, QED 0.21
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)N[C@H]2C
InChIKey: JYJYKJLZNDQJAD-STQMWFEESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 5.2, HBA 7, HBD 3, PSA 75.28, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(Br)c2)c(=O)n1-c1ccccc1
InChIKey: VAWZYXJJPUWDCH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.26, ALogP 3.23, HBA 6, HBD 1, PSA 86.09, QED 0.52
Compound (SMILES): Oc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1
InChIKey: FNDQTDQVYBBBQY-NFFAYCCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 454.48, ALogP 5.08, HBA 6, HBD 6, PSA 121.38, QED 0.25
Compound (SMILES): COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1
InChIKey: HKHWXFAGFIXRIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 358.47, ALogP 1.89, HBA 6, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): O=C(CCN1CC2(CCOC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: QOSFQSQYQZWMGY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.61, ALogP 3.12, HBA 8, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): CCc1c(-c2ccc(=O)[nH]c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: OHYKYHFNOQPHOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.28, ALogP 0.81, HBA 5, HBD 2, PSA 106.81, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: RCTQBTSCPPFYCO-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 2315.7 nM (pChEMBL 5.630000114440918)
Descriptors: MW 436.37, ALogP 3.67, HBA 5, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: VXLXZBFURAECAA-MRXNPFEDSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.5, ALogP 3.73, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIKey: XFLDVCIWKYCAMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.35, ALogP 4.04, HBA 5, HBD 1, PSA 90.06, QED 0.51
Compound (SMILES): CC[C@H](C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: FRSYLNRCCCXNRZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): NC(=S)c1cccc(-c2cn(-c3ccc[nH]3)c3cc(CO)ccc23)c1
InChIKey: WBJPHZDGLFUUOQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 3.75, HBA 3, HBD 3, PSA 66.97, QED 0.49
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3N)c(O)c(F)c2Br)C1=O
InChIKey: LJGDERRRVVHUAP-YHYXMXQVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.31, ALogP 2.54, HBA 9, HBD 3, PSA 144.66, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(O)cc1
InChIKey: PSWLQYPSAMWJHZ-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 35340 nM (pChEMBL 4.449999809265137)
Descriptors: MW 753.72, ALogP 1.51, HBA 19, HBD 1, PSA 235.79, QED 0.22
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(F)cc1
InChIKey: MQZJFJAWNZWGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7697 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(OC)nc(N)nc32)cc1
InChIKey: GIJQVTMVXWYWQN-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 611.73, ALogP 1.86, HBA 11, HBD 3, PSA 174.79, QED 0.19
Compound (SMILES): O=C(O)CC1(c2ccc(OC[C@H]3COc4ccc(-c5ccc(Cl)cc5)cc4O3)cc2)COC1
InChIKey: QXCBOWROTROLJF-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 466.92, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): Fc1ccccc1N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIKey: CIXGFQNLXZKQAX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.48, ALogP 4, HBA 6, HBD 0, PSA 37.83, QED 0.67
Compound (SMILES): Cl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: LZSQOYVTOYGVCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1F
InChIKey: JRUPWWCGTBJDNY-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 465.53, ALogP 2.29, HBA 6, HBD 3, PSA 94.92, QED 0.64
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(F)F
InChIKey: XZQKGWNGMYPRGL-YYNOVJQHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.28, ALogP -0.61, HBA 8, HBD 4, PSA 116.32, QED 0.6
Compound (SMILES): COCC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
InChIKey: DICWHIMRYHKGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.82, ALogP 3.58, HBA 6, HBD 1, PSA 72.82, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: UFKBEUSIUABBTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(N2CCCCCC2)c1C(OC(C)(C)C)C(=O)O
InChIKey: IUUNAOXEWBRZIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.56, ALogP 5.03, HBA 6, HBD 1, PSA 79.96, QED 0.6
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: KJAARTWSNGAEGW-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3374 nM (pChEMBL 5.46999979019165)
Descriptors: MW 525.45, ALogP 5.01, HBA 6, HBD 1, PSA 94.47, QED 0.44
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1S(=O)(=O)CC2
InChIKey: SFZDYYRJSPRIRS-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.51, ALogP 2.79, HBA 7, HBD 3, PSA 137.93, QED 0.53
Compound (SMILES): CCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UIVYMANQVISZNZ-ZHHJOTBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.66, ALogP 5.82, HBA 2, HBD 1, PSA 40.54, QED 0.57