lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HVDDJVICMSYNIS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.48, ALogP 3.98, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: OQXNZVITQQXASN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.29, ALogP 1.59, HBA 4, HBD 1, PSA 90.37, QED 0.54
Compound (SMILES): Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)n1
InChIKey: FNEDDGRJWXWDNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.9, ALogP 3, HBA 9, HBD 4, PSA 124.95, QED 0.46
Compound (SMILES): CCCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: HRUAFBRSGPOXMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.5, ALogP 6.46, HBA 6, HBD 1, PSA 88.63, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCCC1
InChIKey: HLLYNFMNKJGCNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 451.59, ALogP 5.52, HBA 5, HBD 0, PSA 41.74, QED 0.42
Compound (SMILES): CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-GGHZGINBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)[nH]c23)CC1
InChIKey: HGXKBKYPMMTKKK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.48, ALogP 3.84, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): O=CN1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TUMWNEOCLIEIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.48, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): CN1CCC(N(C)c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: RIYOSGWBSYGBOO-GJZUVCINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(N)(=O)=O)cn2)cc1CO
InChIKey: UYFPVPNDUPZXJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.51, ALogP 1.61, HBA 8, HBD 3, PSA 144.86, QED 0.49
Compound (SMILES): c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccsc4)cc3)cc2)cs1
InChIKey: GUZJVJMQJVBOIO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 509.7, ALogP 7.65, HBA 6, HBD 1, PSA 47.04, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: MWPGLYCXWOQBRR-ODOXVIPUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 587.67, ALogP 4.76, HBA 6, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: YHEJLDMRDBHXIJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.29, ALogP 3.73, HBA 4, HBD 1, PSA 89.67, QED 0.48
Compound (SMILES): CCN1CCN(CCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: NZVRHBZPZQDHJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.61, HBA 6, HBD 1, PSA 77.17, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: QVSVLRYVPXFJOT-ATDSOETASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in HEK293 cells assessed as inhibition of GLP1-induced cAMP production
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 3434.92
Compound (SMILES): COc1ccc(Br)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: HDHJKOMZAWUIFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.39, ALogP 4.48, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(CC3CC3)c2=O)nc1
InChIKey: YLKNZRZBRWCKRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 654.75, ALogP 3.79, HBA 11, HBD 1, PSA 127.48, QED 0.29
Compound (SMILES): O=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: JQMRMXRIKNIDPW-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.39, ALogP 3.31, HBA 6, HBD 0, PSA 52.19, QED 0.53
Compound (SMILES): CNC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: XNPVKCJOPFHQMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.34, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCC2
InChIKey: VWEQVGPZYVMENA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 218.69, ALogP 2.96, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2F)ncn1
InChIKey: YTFYNVSEHUSYCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.34, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CC1CCCCC1
InChIKey: GOPXEUGGDXDMDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.59, ALogP 3.19, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WUHGCCVXBHUUSZ-SZBRSHHCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 510.73, ALogP 4.7, HBA 7, HBD 2, PSA 86.52, QED 0.56
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1
InChIKey: OKRLTJSDZCRPOP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.14, ALogP 3.49, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC(=O)O)c2ccccc2c1=O
InChIKey: JEZOOVPTFQSPQG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 3.63, HBA 9, HBD 2, PSA 132, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KSCDNOARRGBFSU-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1107.29
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: RTRHXDLGBINMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.59, ALogP 2.36, HBA 10, HBD 3, PSA 119.4, QED 0.48
Compound (SMILES): COc1cccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: MVUMPHQFSVJJDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJOXDWKPOJEKAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 382.46, ALogP 1.44, HBA 5, HBD 2, PSA 123.4, QED 0.78
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 205.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): Nc1nccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)n1
InChIKey: UHNUJIBUPPPFFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.08, HBA 4, HBD 2, PSA 89.1, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIKey: LLWBQDMKIRQBFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 241.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.6, ALogP 4.57, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
InChIKey: MAXHGWQUDVMRJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.57, ALogP 3.12, HBA 7, HBD 3, PSA 118.2, QED 0.55
Compound (SMILES): O=C(CCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: CCJIFYCPZPSDPJ-FDWZGXJBSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 937.11, ALogP 3.26, HBA 10, HBD 4, PSA 181.96, QED 0.18
Compound (SMILES): O=C(NCCc1ccc(N2CCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: PIIDREBWSVCRAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 4.3, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: QOZYPMLIFHCTDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.56, ALogP 1.39, HBA 8, HBD 3, PSA 140.71, QED 0.35
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]c(=O)n(CC(F)(F)F)c3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: ZZCZPUJKOFEFOY-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 701.07, ALogP 5.08, HBA 5, HBD 2, PSA 110.75, QED 0.36
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1167.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: JDWUULUXEHZPNW-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.77, ALogP 5.96, HBA 9, HBD 1, PSA 111.77, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: OKNNPZZFEHDVHC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.47, ALogP 2.49, HBA 7, HBD 1, PSA 112.47, QED 0.56
Compound (SMILES): CCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QGHSFQANOLSQGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 5098 nM (pChEMBL 5.289999961853027)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): COc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIKey: WJZXTHCOSALHRW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 542.64, ALogP 3.73, HBA 7, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: PAWSXVNEPMBDIL-ORZXESOZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1107.77
Compound (SMILES): COc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OGYZWNBPPMDLFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 349.41, ALogP 1.07, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XTWDJSVHMPNRRJ-JQEZFIGASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 675.84, ALogP 2.19, HBA 8, HBD 7, PSA 201.85, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)c1ccccc1
InChIKey: CYLFJPRECUROHU-VETOTTHNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1529.82
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DBGUFUJBJDNCPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.38, ALogP 6.08, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1nc(cs1)-c1ncnc3cc-2sc13
InChIKey: AAFBLTKTYVFOLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 3.93, HBA 10, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)O)ccc2F)c1=O
InChIKey: JUESYHSIIJPPEA-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIKey: GTVWQFJFCAUNFY-ACHIHNKUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 579.75, ALogP 4.35, HBA 8, HBD 2, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: GGIBNQSJWFMOFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 588.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.51, ALogP 0.95, HBA 6, HBD 1, PSA 110.01, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ZLBHXUMEHKLNDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.94, ALogP 4.74, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: OOXJOYOKCIHZDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.8, ALogP 4.38, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): O=C(O)c1cc2c3ccccc3c3cc(C(=O)O)c(=O)oc3c2oc1=O
InChIKey: QSWXFGCBRFIKCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.25, ALogP 2.45, HBA 6, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1OC
InChIKey: ZJPUAGXHNJOWSK-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 502.66, ALogP 6.04, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(o1)-c1ncnc3cc-2sc13
InChIKey: YHBLEBHGDWHESZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 246.97 nM (pChEMBL 6.610000133514404)
Descriptors: MW 519.56, ALogP 4.07, HBA 9, HBD 2, PSA 136.31, QED 0.34
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ULQDDVLXSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3cccnc3)cc12
InChIKey: CPJVLZDDECEONQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD assessed as displacement of NCoR1 from Nurr1 after 2 hrs by HTRF assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 266.3, ALogP 3.03, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)(CC1)CC2
InChIKey: NWKUBTQEYKTRNT-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.94, ALogP 4.07, HBA 7, HBD 3, PSA 121.08, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: VPAVKZJYIQXFHA-VXKWHMMOSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Activation of human TRPML3-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.61, ALogP 3.42, HBA 5, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Br)ccc32)cc1
InChIKey: JPJFUWDPIOTPKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.22, ALogP 3.05, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
InChIKey: ZTVMJVCYGUPZPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.56, ALogP 2.52, HBA 8, HBD 3, PSA 131.09, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2cc(OCc3ccccc3)ccc2C[C@@H]1C(=O)O
InChIKey: HQWLTGGKPOTICP-LBFGMRFUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1633.92
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCCC2
InChIKey: KJLCMEJEGPBNIW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 356.06, ALogP 4.22, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: GJSZIRGDKVNMQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NCc2c1cc(NCCCc1ccccc1)cc2-c1cccc(O)c1
InChIKey: HDHZLHLPPIORND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.44, ALogP 4.35, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: QQICDAPFTVTGQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 480.63, ALogP 4.41, HBA 6, HBD 0, PSA 44.98, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: HIHITZUYLBWQEI-ACHIHNKUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 520.72, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): O=C(Nc1cncc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: VKIJTFYGLUKRHX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.59, ALogP 3.47, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCCC3)c3cccc(F)c3)ncnc12
InChIKey: ROPCWFYJUONUHM-GOSISDBHSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.44, ALogP 3.12, HBA 5, HBD 2, PSA 84.14, QED 0.69
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCC3.Cl
InChIKey: SUNDVMGTAUNIFA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cn1c(SCCCCCC(=O)NO)nnc1-c1ccncc1
InChIKey: AFDWKBVQIOSZLN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 321.41, ALogP 2.04, HBA 7, HBD 2, PSA 92.93, QED 0.33
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CC)c(=O)oc3c2)CCCCC1
InChIKey: ZCZSERDMKCPJAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 328.45, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
InChIKey: JOWZBTCWJHFAQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): O=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1cnc(Cl)c(OC(F)F)c1
InChIKey: FINYJBKNQPFHGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.84, ALogP 3.25, HBA 5, HBD 1, PSA 80.76, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: PSNOHNLMFVXQBG-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1527.8
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2[N+](=O)[O-])c2ccccc2O1
InChIKey: QSVFEBWIBYFSSM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCC2
InChIKey: LJGFHYBXHRQPEX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 263.14, ALogP 3.07, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VVNODFNJOACYSH-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 497.6, ALogP 5.71, HBA 5, HBD 3, PSA 104.92, QED 0.23
Compound (SMILES): Nc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12
InChIKey: IQDBKFTVYYBTJD-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 424.47, ALogP 3.2, HBA 8, HBD 3, PSA 127.4, QED 0.37
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=CO
InChIKey: XZDNJJFDMNJYIF-YLAFAASESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1
InChIKey: OSHWRYVCOZUYMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 303.41, ALogP 3.49, HBA 4, HBD 0, PSA 57.93, QED 0.81
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: GOLYFIWBHHZOKV-BHYGNILZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.52, ALogP 2.05, HBA 9, HBD 1, PSA 110.95, QED 0.63
Compound (SMILES): CN1CCN(Nc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: SVWVXBQDFIMNCL-URXFXBBRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.61, ALogP 2.68, HBA 6, HBD 2, PSA 46.67, QED 0.78
Compound (SMILES): CCN1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: IGCDBSKJTCWWPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 458.55, ALogP 0.73, HBA 10, HBD 1, PSA 132.36, QED 0.54
Compound (SMILES): c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccoc4)cc3)cc2)co1
InChIKey: QLCHGDXZIUOABP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated histone H4 peptide binding to His-tagged human p300 HAT domain (1195 to 1673 residues) assessed as reduction in alpha signal incubated for 1 hr by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.56, ALogP 6.71, HBA 6, HBD 1, PSA 73.32, QED 0.28
Compound (SMILES): COC(=O)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C
InChIKey: CAAQQLAZKZBPMH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.55, ALogP 3.81, HBA 8, HBD 0, PSA 100.38, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: UULVZEKDGLNMRS-QOONWRCPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1627.92
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO)c2ccccc2c1=O
InChIKey: NQJHCUOBIRIISX-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.6, ALogP 5.88, HBA 9, HBD 2, PSA 114.93, QED 0.13
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)C(F)(F)F
InChIKey: JNMIFBYVUUFRPR-NVMNQCDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.21, ALogP 2.29, HBA 5, HBD 1, PSA 67.76, QED 0.3