lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O/N=C(\Cc1ccc(F)cc1)c1nc2cc(Cl)ccc2o1
InChIKey: HYGZWFMRQNAMCA-CPNJWEJPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.71, ALogP 4.04, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): c1cnc(-c2nc(-c3cccnc3)cs2)nc1
InChIKey: YVPRSXYUYOUJAV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3321.79 nM (pChEMBL 5.480000019073486)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: GPUAFMFVGCEDQL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 339.44, ALogP 3.48, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): Cc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1
InChIKey: BJBBWOSJWQHASB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIKey: DCRFMICOXXWYLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 314.37, ALogP 1.85, HBA 4, HBD 1, PSA 82.16, QED 0.78
Compound (SMILES): C[C@@H](O)c1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: FWWMFBLDMYZUAD-FAYKFVSFSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.49, ALogP 3.31, HBA 7, HBD 5, PSA 131.66, QED 0.33
Compound (SMILES): COc1c(OCCOCCN=[N+]=[N-])cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: RMONSBKTGUYCFT-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium release preincubated for 15 mins followed by 5-HT addition measured every 1.7 secs for 60 secs by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.56, ALogP 4.53, HBA 6, HBD 1, PSA 99.92, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCCO)CCCO)c2)NC(=O)N1
InChIKey: CPYJADJPTRXWKY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.58, ALogP 2.1, HBA 6, HBD 6, PSA 159.68, QED 0.22
Compound (SMILES): COc1ncc(-c2cc(N[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: IIDUICMHGSKVEC-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.62, ALogP 1.85, HBA 10, HBD 2, PSA 140.57, QED 0.47
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZPTVNOIINPLCQE-ZTFSMFBVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 444.61, ALogP 5.86, HBA 4, HBD 1, PSA 80.67, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: FJCLAYNTNLSCOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ccc3c2)c1)c1ccc(Oc2ccccc2)cc1
InChIKey: FXSGNHLLJPQQTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.49, ALogP 6.46, HBA 3, HBD 3, PSA 83.22, QED 0.28
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: DAQZMDAVCMVVFQ-XQBPLPMBSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.64, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: OZSLLZRELNMFLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.71, ALogP 4.94, HBA 6, HBD 1, PSA 96.76, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: OBLYOUHZDXWOHW-PVTPYKNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 721.03
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1C
InChIKey: YFHOTBFQRIYBID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 375.3, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): O=C(O)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(O)c1O
InChIKey: CJBWXVHZCPASNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.19, ALogP 3.29, HBA 5, HBD 3, PSA 103.54, QED 0.7
Compound (SMILES): COc1cc(C(=O)NCC(=O)N2CCN(c3cccc(C)c3)CC2)nc2ccccc12
InChIKey: GOUZAYCGHPMSHR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.5, ALogP 2.63, HBA 5, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cn1
InChIKey: XCDSVESMDJKIDL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.5, ALogP 3.27, HBA 5, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): N#Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: UZVHUZLQSPUQLM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 215.17, ALogP 1.72, HBA 5, HBD 1, PSA 100.05, QED 0.58
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3nccc(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: DSJZDHDZWAOWSH-VKMIHSNOSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1014.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: SGWZMVNBCSRTDB-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.44, ALogP 2.7, HBA 5, HBD 2, PSA 113.01, QED 0.4
Compound (SMILES): Clc1ccc([C@@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-QHDYGNBISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: RRXFUAUMMDCRBT-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.61, ALogP 2.67, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CCc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: IVMFOILUAJOTLG-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.5, ALogP 1.46, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: YMQMQYSXKAAECJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YDFFSHCXESSOAN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.86, ALogP 5.69, HBA 6, HBD 1, PSA 94.62, QED 0.44
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cn4)n3)c2c1
InChIKey: ZNHQJXHYQWLGFE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1F
InChIKey: RQRRJBYHFUSILW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.54, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2CCO[C@H](C)C2)cc(C(C)C)c1O
InChIKey: VXWCEFDYQGTMKE-CYBMUJFWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Positive allosteric modulation of GlyRalpha1 (unknown origin) assessed as potentiation of glycine-induced response
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 305.42, ALogP 3.5, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CC(=O)Nc1cccc(C)c1-c1cccc2c1[nH]c1ccccc12
InChIKey: VHERMJVWCAQRLU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.39, ALogP 5.25, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: UKCKLSJYMFQXMA-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.47, ALogP 2.03, HBA 6, HBD 3, PSA 142.11, QED 0.25
Compound (SMILES): COc1ncccc1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: YPCVRWUUALRUTR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.38, ALogP 4.67, HBA 4, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(O)c(O)c12
InChIKey: YAFCBSMVAIPBDQ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 467.38, ALogP 3.88, HBA 7, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): Cn1cncc1-c1ncc(-c2ncc(-c3ncc(-c4ccccc4)n3C)n2C)n1C
InChIKey: JYKZQFAVSJPBQM-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of binding of full-length recombinant human PCSK9 (M1 to Q692 residues) expressed in HEK293 cells to full-length LDLR (A1 to A699 residues) by SPR analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.47, ALogP 3.29, HBA 8, HBD 0, PSA 71.28, QED 0.47
Compound (SMILES): O=c1oc(OCc2ccccc2)nc2cc3ccccc3cc12
InChIKey: OEQDIJIPKSDRBO-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.32, ALogP 3.92, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(O)c2)c1
InChIKey: QVSDPEWGBYKEDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: FULBBCGNZPIDAZ-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.41, ALogP 1.8, HBA 5, HBD 2, PSA 113.01, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JTFSUZSFJWDBFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.55, ALogP 3.81, HBA 6, HBD 1, PSA 55.85, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3ccccc32)cc1
InChIKey: DPYZUYRUNLRCLY-VGOFMYFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.43, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): C/C(=N\OC(=O)Cc1ccccc1)c1nc2ccccc2o1
InChIKey: ATXQTYIDVSLPJP-XDHOZWIPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 294.31, ALogP 3.34, HBA 5, HBD 0, PSA 64.69, QED 0.42
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)c4ccccc4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GTRHGEBLSDCXRB-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.59, ALogP 2.7, HBA 9, HBD 1, PSA 128.54, QED 0.39
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4csc(C(=O)O)c4)n3)c2c1
InChIKey: VVGYSHAYHPINHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.45, ALogP 4.06, HBA 7, HBD 2, PSA 92.93, QED 0.54
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCCO2
InChIKey: AVODEQCXJYMYNP-XLJNKUFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.53, ALogP 6.66, HBA 5, HBD 1, PSA 51.16, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)C[C@H]1C
InChIKey: WRPKENDQGLXVIT-CQSZACIVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OADXAYFUNDLZSN-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 2.75, HBA 4, HBD 3, PSA 108.01, QED 0.57
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccncc3)c2c(=O)n1CC1CCCO1
InChIKey: XDELNVNPKHUFGK-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): COc1cc2sn(CCCCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: CJRZKKJNUHVRAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.57, ALogP 4.77, HBA 6, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2nnc3sc(/C=C/c4ccco4)nn23)cc1
InChIKey: HYGNBMVDUWDIPJ-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting method
Measurement: IC50 = 20940 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 0, PSA 59.46, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: ZMYGHKBQYJABNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.38, ALogP 5.09, HBA 3, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc3c(c2)OCC3CC(=O)O)ccc1Cl
InChIKey: GMZSIRJODUWYTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 413.86, ALogP 5.14, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CCn1c(=O)oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: VSOLOYHUEYHPLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.89, ALogP 4.13, HBA 6, HBD 2, PSA 117.13, QED 0.57
Compound (SMILES): COc1c(NS(=O)(=O)c2cccc3ccccc23)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: QZBFCLGSFDIRIK-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.49, ALogP 4.62, HBA 7, HBD 2, PSA 115.07, QED 0.35
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YCAAYMDCGUBOGP-GGKRXXEVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.53, ALogP 4.54, HBA 4, HBD 1, PSA 80.67, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccn3)ns2)n1
InChIKey: ABVDDASVOMPADO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 377.44, ALogP 2.87, HBA 9, HBD 2, PSA 101.61, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(N)=O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: QPTHAHKKNCUEMU-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.51, ALogP 0.91, HBA 7, HBD 2, PSA 144.16, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC
InChIKey: BJBRZZQBAKRNIU-FYYLOGMGSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 478.98, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)cn1)C2
InChIKey: GMAKZVIRSULZRG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.56, ALogP 4.17, HBA 5, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: YHZWLQUCSGHPAX-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.5, ALogP 1.51, HBA 7, HBD 2, PSA 138.37, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)C1CC1
InChIKey: VTEMJWZRTCUZNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 391.48, ALogP 2.56, HBA 8, HBD 2, PSA 120.09, QED 0.69
Compound (SMILES): O=C(NOC[C@H](O)CO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
InChIKey: ZIYFSYFDTHXNEB-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 504.23, ALogP 3.07, HBA 6, HBD 4, PSA 103.96, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4(C)CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GNDJPKFDLUCBND-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.63, ALogP 2.21, HBA 10, HBD 1, PSA 137.77, QED 0.47
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3
InChIKey: FDSXGLMEHAVMED-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.93, ALogP 7.09, HBA 5, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCCCCCCC(=O)NCc1ccc(O)c(O)c1
InChIKey: KWOMLUSLANLTLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 265.35, ALogP 3.07, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)N2CCCCC2)C1
InChIKey: PDGMUYOWMMAPOK-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.48, ALogP 1.2, HBA 5, HBD 1, PSA 85.43, QED 0.88
Compound (SMILES): CNC(=O)c1nc(-c2ccc(C)c(Br)c2)nc(O)c1O
InChIKey: IGNYJXOWEVRHCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.16, ALogP 1.99, HBA 5, HBD 3, PSA 95.34, QED 0.78
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC(F)(F)C2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: KHGIVIVAYQVURG-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.41, ALogP 2.43, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)C1CCCCC1
InChIKey: RBNIUUXIVMMSBD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 6.51, HBA 1, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): CCC[C@@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: NXHYJWBLLSRBTJ-GJZUVCINSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 580.13, ALogP 4.02, HBA 7, HBD 2, PSA 104.09, QED 0.35
Compound (SMILES): CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 500.56, ALogP 4.59, HBA 9, HBD 3, PSA 135.78, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1cccc(-c2ccccc2)c1
InChIKey: HLLYKFRFUCJBRJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Activation of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.45, ALogP 6.66, HBA 1, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): O=C(Cc1cnccn1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: IXQFLXHIVABAFT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.44, ALogP 4.96, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])ccc1O
InChIKey: MMEZOKDCVMUYOH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Non-competitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 311.3, ALogP 2.47, HBA 5, HBD 1, PSA 107.47, QED 0.52
Compound (SMILES): CN(C)C1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: ZGZXALKAFACQQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 644.75, ALogP 5.09, HBA 7, HBD 2, PSA 110.35, QED 0.24
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccc3)cnn12
InChIKey: ICYCWACHPRPMAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.27, ALogP 1.47, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: ZHLPFTVHHADULF-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.52, ALogP 4.56, HBA 5, HBD 1, PSA 70.14, QED 0.6
Compound (SMILES): COC[C@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-TYNCELHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIKey: KDXDMXYJOCJVED-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.46, ALogP 6.95, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: QDAWMLWWRYGWFZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.4, ALogP 4.63, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1
InChIKey: RULGWHWQJLRHOQ-IEBWSBKVSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.95, ALogP 4.46, HBA 6, HBD 1, PSA 93.01, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: BMZQKFIGQSREGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 3.75, HBA 8, HBD 4, PSA 123.75, QED 0.34
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2C#N)C1
InChIKey: CWAIOVNNKSJAAJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.45, ALogP 1.73, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCCO4)CC2)ccc1Br
InChIKey: FDOSPKRVBCLSMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 516.48, ALogP 5.33, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: BLIQTLNMKLWHCK-LBPRGKRZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.52, ALogP 5.71, HBA 5, HBD 1, PSA 76.37, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1
InChIKey: GSDDWDCSOPCBGE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.41, ALogP 3.17, HBA 7, HBD 4, PSA 137.07, QED 0.3
Compound (SMILES): COCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIKey: MODJHMRBWBXABJ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.52, ALogP 5.7, HBA 7, HBD 2, PSA 102.99, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: YGJDFQWSGOBKQW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 431.46, ALogP 4.92, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
InChIKey: HDNKCXNGZLCJHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.48, ALogP 3.86, HBA 7, HBD 2, PSA 91.98, QED 0.7
Compound (SMILES): Cc1oncc1S(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: WTWNWXBIZGRNHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 5.09, HBA 4, HBD 2, PSA 87.99, QED 0.44
Compound (SMILES): COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: DPFIJKMYYYWYII-PSXMRANNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 648.74, ALogP 4.45, HBA 8, HBD 2, PSA 119.58, QED 0.24
Compound (SMILES): O=C(O)CC(O)/C=N/c1cccc(O)c1O
InChIKey: PLEVJUKFRQCRQT-VZUCSPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 = 53150 nM (pChEMBL 4.269999980926514)
Descriptors: MW 225.2, ALogP 0.64, HBA 5, HBD 4, PSA 110.35, QED 0.44
Compound (SMILES): Oc1ccc(Cl)cc1-c1csc(-c2ncccn2)n1
InChIKey: UGYGIDPFMPDVBM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3565.19 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.75, ALogP 3.63, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2C(=O)NO)cc1
InChIKey: KGFVVSBVXSOLDX-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.35, ALogP 2.02, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(OC)cc3o2)cc1
InChIKey: WQJSDXPDBPDENI-XDJHFCHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.32, ALogP 3.27, HBA 6, HBD 1, PSA 77.08, QED 0.44
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: LRRSIECQXVQYCQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 182.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 373.63, ALogP 6.97, HBA 2, HBD 0, PSA 12.47, QED 0.37