lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ZQMXYQPNRZDYON-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.33, ALogP 2.49, HBA 6, HBD 2, PSA 130.86, QED 0.66
Compound (SMILES): O=S(=O)(CCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: UKBXMPOJYMOHJQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 476.52, ALogP 3.98, HBA 6, HBD 1, PSA 93.2, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: UHIATTPJELZACS-JFZIVLOISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): COc1cc(C2CC(=O)c3c(cc4c(c3O)C=CC(C)(CCC=C(C)C)O4)O2)cc(OC)c1O
InChIKey: SNJDAVIWJHKZIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.53, ALogP 5.73, HBA 7, HBD 2, PSA 94.45, QED 0.52
Compound (SMILES): CNc1ncc(C(=O)OC(C)C)c2nc(-c3ccco3)nn12
InChIKey: LPCDJQHFMKVKPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3)cnc2NC1=O
InChIKey: SEYFSBNCEOPYHI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.36, ALogP 2.13, HBA 5, HBD 2, PSA 97.39, QED 0.88
Compound (SMILES): Nc1nc2oc3ccc(C4CCSCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: XVFXLPHBPBGJMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.4, ALogP 3.23, HBA 6, HBD 2, PSA 106.42, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-ITADJZSCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 749.86, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PSBQMJTVYDALRQ-PQMKOXKCSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of recombinant human HSF1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in HSF1 trimer-5-fluorescein labeled HSE interaction preincubated for 1 hr followed by DNA tracer addition and measured after 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1857.98
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: MELSRRGMGZRJFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 4.3, HBA 7, HBD 0, PSA 89.06, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N(C)c3ccccc3)cc2)cc1
InChIKey: GSDTZGJDQDTFBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.61, ALogP 4.6, HBA 4, HBD 1, PSA 83.55, QED 0.51
Compound (SMILES): COC(=O)/C(C#N)=C1\SCCN1c1ccccc1F
InChIKey: TVYPLEYMTMYBHT-XFXZXTDPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.29, HBA 5, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WPOYFQFVGWXOSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.14, ALogP 5.87, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(F)ccn3)cc2)cc1
InChIKey: DZNYPAHRQMSYIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.57, ALogP 4.11, HBA 5, HBD 2, PSA 105.23, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: HDOKJCNJHOXSDX-ZZIIXHQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 expressed crude membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.58, ALogP 7.78, HBA 4, HBD 3, PSA 73.05, QED 0.12
Compound (SMILES): COC(=O)c1ccc(COc2cc(-c3coc4cc(OC)cc(OC)c4c3=O)ccc2OC)cc1
InChIKey: PCDSCDGOYDXOKZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.48, ALogP 4.85, HBA 8, HBD 0, PSA 93.43, QED 0.33
Compound (SMILES): CCOC(=O)C(C(=O)OCC)=C1C(=O)Nc2ccccc21
InChIKey: LBKJPPYCDSYSAC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 71010 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.29, ALogP 1.52, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: MSLZMABZPKDFJU-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.37, ALogP 2.93, HBA 3, HBD 0, PSA 61.17, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCN(C)C)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: QDYQAXLCFKUZEO-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 502.02, ALogP 5.59, HBA 8, HBD 1, PSA 84.9, QED 0.3
Compound (SMILES): O=c1cc([C@@H]2C[C@@H]2c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1
InChIKey: JNGARJLVAQERBE-TXUOUNKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.96, ALogP 6.29, HBA 3, HBD 1, PSA 50.68, QED 0.34
Compound (SMILES): C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1
InChIKey: JFIFBWVNHLXJFY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12C mutant in human NCI-H1792 cells assessed as antiproliferative activity incubated for 3 days by CellTiter-Glo assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 449.68, ALogP 1.92, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: JKODMUBPBUPTLB-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.37, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: KIUMBSMJLUNPQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 551.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.44, ALogP 3.03, HBA 4, HBD 4, PSA 121.52, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: IYKIQDXPWYJSPM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.62, ALogP 5.49, HBA 6, HBD 3, PSA 114.93, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3C[C@@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1
InChIKey: QPGPHZZWCIESIO-KPWCQOOUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): COc1cc(C(=O)OC[C@H]2O[C@@H](OC/C(C#N)=C/CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: PROSVEMSQRWZII-UDEHJMMBSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in M085-induced intracellular calcium flux pretreated for 5 mins followed by M085 addition measured after 300 secs by Fluo-8AM dye based FLIPR assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 425.39, ALogP -1.18, HBA 11, HBD 5, PSA 178.93, QED 0.25
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(-c3ccc4[nH]ccc4c3)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: RNTGJIFNZGRWPV-UHFFFAOYSA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 623.79, ALogP 7.63, HBA 6, HBD 2, PSA 100.73, QED 0.28
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCC(N)CC2)cn1
InChIKey: GFCYSWOAOCSVFR-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 542.59, ALogP 4.9, HBA 8, HBD 3, PSA 121.95, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: AOOHEBGDZSPKMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.46, ALogP 5.02, HBA 6, HBD 4, PSA 133.18, QED 0.16
Compound (SMILES): CCCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: GXXKVPHAUCULSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.46, ALogP 3.76, HBA 8, HBD 3, PSA 160.32, QED 0.31
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2)c1
InChIKey: VKFJKKSXESRXRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.36, ALogP 4.53, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(O)c(NC(=O)c2ccc(CC(O)Cc3ccc(C(=O)Nc4cc(CC(=O)O)ccc4O)cc3)cc2)c1
InChIKey: BZQNQYWDAFWSRB-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 598.61, ALogP 4, HBA 7, HBD 7, PSA 193.49, QED 0.12
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)cc4F)c(N)oc23)ccn1
InChIKey: GUKBTRRJECUTIY-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 352.34, ALogP 4.8, HBA 5, HBD 2, PSA 76.97, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NC(c3ccccc3)c3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWOWEAQGGNMMNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 560.61, ALogP 5.53, HBA 9, HBD 2, PSA 115.81, QED 0.22
Compound (SMILES): CC(=O)N1CCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1
InChIKey: UOUDCFOCWFKDJV-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 = 9582 nM (pChEMBL 5.019999980926514)
Descriptors: MW 443.57, ALogP 2.43, HBA 5, HBD 1, PSA 82.85, QED 0.63
Compound (SMILES): C=CCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: MWAIDDVHWDBQIW-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.54, ALogP 3.08, HBA 7, HBD 2, PSA 115.21, QED 0.14
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCC)c1=O
InChIKey: SLOCEKSXBYIFCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 3.33, HBA 9, HBD 1, PSA 103.39, QED 0.29
Compound (SMILES): CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(-c3ccc(F)c(F)c3F)cccc21
InChIKey: AIUHLNFYFFLWQE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.6, ALogP 7, HBA 5, HBD 1, PSA 75.01, QED 0.25
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1
InChIKey: FPHDGFLOXFTVGJ-UHFFFAOYSA-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 437.32, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C(F)(F)F
InChIKey: IDMDQNLKWPITHX-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 = 205.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.39, ALogP 4.47, HBA 6, HBD 2, PSA 78.85, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccnc1OCc1ccccc1
InChIKey: NKLIKNZUXBGVIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.24, ALogP 5.01, HBA 4, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cc(Cl)ccn3)n2)CC1
InChIKey: LSGOKKOWCOIAGR-UHFFFAOYSA-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 458.89, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.57
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1cccc(C(F)(F)F)c1
InChIKey: FHOVVPIRTRQVLM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 430.42, ALogP 3.94, HBA 7, HBD 1, PSA 85.07, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
InChIKey: SRCCZHZOKZJHOK-IGMOWHQGSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 807.35, ALogP 3.99, HBA 8, HBD 8, PSA 216.35, QED 0.06
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCC3)cc2Cl)c(Cl)c1
InChIKey: LKWWCBDFRMAKGZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 481.28
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: VHAGVGJZJPELPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.4, ALogP 2.61, HBA 7, HBD 2, PSA 93.55, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(F)cc2)CC12CC2
InChIKey: BMUSWQPRPCCJGZ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.43, ALogP 3.23, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Clc1ccc(-c2nnn[nH]2)s1
InChIKey: YNPSRXVKAZLDJU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.63, ALogP 1.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: FEXBSEPZQCEBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 275.35, ALogP 4.64, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1nn(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1Cl
InChIKey: RFAYOJJBVSPOFY-GFCCVEGCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.85, ALogP 4.8, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): CCCCCCCCNC(=O)CC(=O)c1ccccc1
InChIKey: ORQWKGBYDVENDV-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa MW1 LasR assessed as inhibition of protein interaction with OdDHL by beta-galactosidase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3cc(C)nc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: ZVPYBHOJLDBTNN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.95, ALogP 7.16, HBA 7, HBD 1, PSA 106.79, QED 0.28
Compound (SMILES): O=C(NCc1cccc(F)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: FRTKTKKVYVECLK-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 541.6, ALogP 6.43, HBA 5, HBD 1, PSA 92.55, QED 0.21
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIKey: FJFWKJWHJJJKMO-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 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.35, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: ILJRUGGQFLSZDA-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 339.35, ALogP 3.37, HBA 5, HBD 4, PSA 102.93, QED 0.43
Compound (SMILES): CN(c1ccccc1)c1c(N)sc2ccccc12.Cl
InChIKey: BUMADDMNQRPNAD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.36, ALogP 4.25, HBA 3, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): c1ccc(-c2nc(NC3C4COCC43)nc(NC3C4COCC43)n2)cc1
InChIKey: XVBMLXWZQQEHCO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.41, ALogP 1.65, HBA 7, HBD 2, PSA 81.19, QED 0.85
Compound (SMILES): NC(=O)c1cnc2c(N[C@H]3C[C@H]3F)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12
InChIKey: UMHAGOZMLWBAGB-SJORKVTESA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.42, ALogP 4.92, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3cccc(Br)c3)ccc2c1
InChIKey: SBKOJJJDLUQJCV-ZMOGYAJESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.39, ALogP 5.9, HBA 5, HBD 1, PSA 55.2, QED 0.29
Compound (SMILES): Cl.N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: AWTWYYASYTZOIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: JFQGPWJJYPFSFY-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 699.76, ALogP 6.95, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccco2)c(O)c([N+](=O)[O-])c1
InChIKey: XIEOWAXTWJTGQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.32, ALogP 0.86, HBA 7, HBD 4, PSA 177.8, QED 0.35
Compound (SMILES): CN(C(=O)c1ccccc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: XINIIKIEWBDZRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 426.52, ALogP 3.77, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2nc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: GGEATUMQMQSXHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.52, ALogP 2.56, HBA 6, HBD 4, PSA 143.79, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(C[Te]c3ccccc3)[se]2)cc1
InChIKey: XIBJCSLHJGQWSV-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 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.93
Compound (SMILES): COC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: HBUVPQWRGSFFAM-UHFFFAOYSA-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 487.43, ALogP 3.8, HBA 8, HBD 2, PSA 105.16, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(CC(=O)O)c2)c2ccccc12
InChIKey: MLGJANHQEUGFTM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.41, ALogP 3.28, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: GBJGKLFCQPGCIM-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 471.35, ALogP 4.02, HBA 7, HBD 0, PSA 79.77, QED 0.45
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12
InChIKey: RMNXCIWSMLWPBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 532.55, ALogP 4.97, HBA 6, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): CCC(Nc1nc(NC(CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-UHFFFAOYSA-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccc(F)cc21
InChIKey: BPXYZDDEDSSAJT-UHFFFAOYSA-N
Target: Cryptochrome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16526
Assay: Modulation of C-terminal FLAG3-taged CRY1 (unknown origin) expressed in HEK293 cells incubated for 24 hrs measured every 7.5 mins for 1 hr by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: GOMGSGWMVHCJSA-UHFFFAOYSA-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 468.37, ALogP 4.43, HBA 8, HBD 2, PSA 104.34, QED 0.53
Compound (SMILES): O=c1c(Nc2ccc(I)cc2)c(-c2ccco2)oc2c(Cl)cc(Cl)cc12
InChIKey: WGNNSOQZWCQYMV-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) (59 to 368 residues) expressed in Escherichia coli M15 in presence of [gamma-32P]ATP by ATPase assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.1, ALogP 6.71, HBA 4, HBD 1, PSA 55.38, QED 0.32
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: KWFBNXKZPFTQGK-SNAWJCMRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.01, ALogP 5.63, HBA 6, HBD 0, PSA 84.51, QED 0.18
Compound (SMILES): CC(C#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DOYNKYWVGHFSIP-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.38, ALogP 4.53, HBA 8, HBD 2, PSA 112.3, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1
InChIKey: TUIVMGPGCGTISM-MLCQCVOFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.34, ALogP 5.39, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): NC(=O)c1ccc(COc2ccc(C(N)=O)cc2)cc1
InChIKey: RKAHTXLYPXGYJX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 2, PSA 95.41, QED 0.86
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(CO)(CO)CO)cc1
InChIKey: MMHLUEUMFSYFJL-VBTOMVMISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.6, ALogP -0.96, HBA 10, HBD 9, PSA 200.17, QED 0.17
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(F)c1
InChIKey: RDAVYNWFTYZCHG-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 6.699999809265137)
Descriptors: MW 243.24, ALogP 3.29, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: CYXLPULRYWKXGY-VPDBYFQGSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3390.99
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: LJWQJIJAFSXBTK-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4064.54
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCOCCOCCOCCNC(C)=O)cc23)cc1
InChIKey: JCSXTLYBYJBFDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.69, ALogP 3.87, HBA 9, HBD 1, PSA 106.48, QED 0.18
Compound (SMILES): O=C(Nc1cc(C(F)F)ns1)Nc1cc(Cl)ncc1CO
InChIKey: AVHFGSYJGSZHIC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 334.74, ALogP 3.27, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1
InChIKey: UVVAQRKKDXENDO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.4, ALogP 5.59, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: COOMELPXFPEBID-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 513.39, ALogP 3.65, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2F)c2ccccc12
InChIKey: GBWOMBQVUCUIGY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 375.38, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CC2
InChIKey: DHEBFJJCQBLOPI-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.49, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N)cn23)CC1
InChIKey: NMRDEHDKSPUNMK-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 413.91, ALogP 2.53, HBA 6, HBD 1, PSA 76.1, QED 0.7
Compound (SMILES): C=CC(=O)N1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2OC)CC1
InChIKey: YQEWYSSETWXWAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.25, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: CIWLILAMCOWUAO-PCLIKHOPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 9489.9 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.53, ALogP 1.65, HBA 7, HBD 2, PSA 138.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CCC89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+]
InChIKey: JVAXTYZSDXFKMH-OHNZEUOLSA-M
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human PAK1 by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1313.47
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccncc4)cn3c2CN2CCOCC2)cc1
InChIKey: HJJWGVMTQZWFSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIKey: RGZGFKVPICSNGD-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.34, ALogP 3.48, HBA 6, HBD 0, PSA 66.24, QED 0.58
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: LSCZDROVUAHHKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.24, HBA 6, HBD 0, PSA 83.99, QED 0.33