lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: IPFPLJWEHXXRJQ-PMACEKPBSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.45, ALogP 4.03, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: ICDHJNQCTCPLRT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.41, ALogP 5.63, HBA 5, HBD 1, PSA 77.88, QED 0.46
Compound (SMILES): Cc1ccnc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)c1
InChIKey: YRBTWWVMRDALFA-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): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCNC(=O)CCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MZBZLPZMVZYLAT-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1286.82
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc4ccccc4c3)c(O)c(O)c12
InChIKey: XFYUSJVHNRWVBG-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.44, ALogP 4.02, HBA 7, HBD 4, PSA 137.07, QED 0.24
Compound (SMILES): CCCCC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: KOKPUXMYQQCMAR-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 342.44, ALogP 6.12, HBA 1, HBD 2, PSA 44.89, QED 0.45
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3[nH]c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CKMFTQSIUHZZHI-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.45, ALogP 2.36, HBA 8, HBD 3, PSA 152.95, QED 0.4
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3nnn[nH]3)nc12
InChIKey: PTWOATDLZFFELL-UHFFFAOYSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.38, ALogP 2.62, HBA 8, HBD 4, PSA 147.39, QED 0.31
Compound (SMILES): N#Cc1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2n1
InChIKey: IDHCVQSZGCJDKB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive 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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 260.17, ALogP 1.63, HBA 7, HBD 1, PSA 143.19, QED 0.64
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)c2nc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: XUYPNSGJENHGKL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 515.6, ALogP 7.07, HBA 6, HBD 0, PSA 37.83, QED 0.21
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1
InChIKey: XPDCETIJRALGKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.71, ALogP 5.6, HBA 9, HBD 1, PSA 71.34, QED 0.33
Compound (SMILES): COc1c(NS(=O)(=O)Cc2ccccc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: UHPKVNXOFNKZCO-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 441.46, ALogP 3.61, HBA 7, HBD 2, PSA 115.07, QED 0.44
Compound (SMILES): Cn1cc(-c2cccc(NS(C)(=O)=O)c2)c2ccccc2c1=O
InChIKey: ZYMKOUADMCSPLV-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 328.39, ALogP 2.58, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(C)(=O)=O
InChIKey: KUQHUGURFNQQJW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 407.48, ALogP 2.4, HBA 8, HBD 2, PSA 123.17, QED 0.67
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(Nc2ccccc2CN2CCOCC2)cc(C(=O)NCCN2CCCCC2)c1
InChIKey: QIHBXRCCDUYUDA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.79, ALogP 3.69, HBA 7, HBD 3, PSA 89.18, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)n1
InChIKey: LMTYLZVEOVXAOX-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.4, ALogP 3.77, HBA 4, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1
InChIKey: KJLREUWSBLTSCB-QLWXXVCSSA-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 605.53, ALogP 6.74, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)c(S(C)(=N)=O)c2)cc1
InChIKey: VEBXJKRFJNECJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.72, ALogP 3.8, HBA 6, HBD 1, PSA 101.85, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-JTTRWUFTSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1093.2
Compound (SMILES): COCCNC(=O)c1c(C)nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1C
InChIKey: YCPUYNQLEVUYSG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.55, ALogP 5.69, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): Cn1ccnc1-c1cn(C)c(=O)c2ccccc12
InChIKey: ZPWMDBQBODQPTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.28, ALogP 1.94, HBA 4, HBD 0, PSA 39.82, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccc(Br)cc2)n1
InChIKey: VZMVDWYUXQOFSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 446.3, ALogP 6.67, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1
InChIKey: MPRSBSDBHFWKDM-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.54, ALogP 3.83, HBA 8, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(C(=O)N4CCCCC4)n3)ns2)n1
InChIKey: BLSODUBGWXTNGZ-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 499.6, ALogP 4.24, HBA 9, HBD 2, PSA 116.99, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C(C)(C)O)c2)nc1
InChIKey: LPTQAIRPRNDOIX-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.46, ALogP 4.31, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3ccon3)nc12
InChIKey: VHMQDBQWAAHFOU-UHFFFAOYSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 460.39, ALogP 4.1, HBA 7, HBD 3, PSA 118.96, QED 0.36
Compound (SMILES): N#Cc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: PEDPHRFSEZDVTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.46, ALogP 5.98, HBA 7, HBD 0, PSA 73.87, QED 0.27
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCNCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: MVFPJNHSTSIHDC-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.6, ALogP 4.35, HBA 9, HBD 3, PSA 121.92, QED 0.37
Compound (SMILES): COC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: PGYDXVBZYKQYCS-RSUWNVLCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.26, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2
InChIKey: VRKBVSUBBJLUGY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 4.99, HBA 4, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): Cn1cc2c(n1)CN(C1Nc3c(C(N)=O)cccc3C(NCc3c(F)cccc3C(F)(F)F)N1)C2
InChIKey: QGDJLBVPXWMNMJ-UHFFFAOYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.48, ALogP 2.78, HBA 7, HBD 4, PSA 100.24, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: KYZSSUPQFDRIIG-AWEZNQCLSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c3ccccc23)cn1
InChIKey: YKVSMJHGYWIRDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.51, ALogP 3.52, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: ASUXJKFZYWODQA-QWQRMKEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 429.35, ALogP 3.04, HBA 6, HBD 2, PSA 102.49, QED 0.71
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(O)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: YPTBGUKCVIWVDD-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.72, ALogP 4.09, HBA 7, HBD 3, PSA 119.79, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-n2cccc2)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: XGNKUIUINUHCLE-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 374.49, ALogP 4.26, HBA 3, HBD 2, PSA 49.3, QED 0.7
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cnccc3C(F)(F)F)cc2)nc2ccccc12
InChIKey: YJOMQVLMLMGFQF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.38, ALogP 5.77, HBA 4, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: ORPZALWAWWEEDP-NXXUBLNKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to recombinant human C-terminal His8-tagged PCSK9 expressed in Chinese hamster ovary cells by biolayer interferometry
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1715.88
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1
InChIKey: CXLLHSXYRSFUSQ-QLWXXVCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 605.53, ALogP 6.74, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: JMNIGIJVFBWGGX-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.46, ALogP 7.19, HBA 1, HBD 2, PSA 44.89, QED 0.3
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: IXVGSMASMPMFCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-Methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 317.52, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): COCCNC(=O)c1cnn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1C
InChIKey: BXZJXZDCYPUJCI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.52, ALogP 5.38, HBA 5, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCO)c(CO)nn1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIKey: ZCGRNQIQUJMSGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.52, ALogP 4.22, HBA 6, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(Br)cc3)c(O)c(O)c12
InChIKey: QNIXRDFENFQSOG-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.28, ALogP 3.63, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): COC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: UWNYRXKEKHUZMJ-KADSFNECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 362.45, ALogP 4.48, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCC(C)N(C)C(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: CIYRKILUPYIMEP-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 478.53, ALogP 3.84, HBA 4, HBD 4, PSA 119.22, QED 0.43
Compound (SMILES): O=C(O)c1nc(-c2ccc(Br)cc2)nc(O)c1O
InChIKey: OXJQOWNZHOBYLN-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.09, ALogP 2.02, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FDOGVSMVDMDCMI-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.49, ALogP 3.87, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: AMYPZWNYJWXLGS-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.59, ALogP 4.06, HBA 7, HBD 0, PSA 46.94, QED 0.49
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccc2ccccc12
InChIKey: YBCSJJDLLSGXAB-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 = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: RMEVTEIDHGHTFH-AFCPVBLQSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1079.17
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(S(=O)(=O)C5CC5)C4)c3c2)cn1
InChIKey: DXHYVLRCLVRRMB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 425.51, ALogP 2.68, HBA 7, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccccc5)CC4)ncnc32)cc1
InChIKey: MJGCOQDISHIWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.48, ALogP 6.15, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: OVPSTXRDGNLQMW-LLVKDONJSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.42, ALogP 1.21, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccccn3)c2)ccc1F
InChIKey: UBMXMXSQAQZMRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.44, ALogP 4.55, HBA 6, HBD 1, PSA 85.07, QED 0.46
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(-c3ccccc3)n2)CC1
InChIKey: FRCGVDAQVWFVTG-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.68, ALogP 3.6, HBA 5, HBD 2, PSA 94.64, QED 0.27
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c(C(C)C)c[nH]c12
InChIKey: JRUHIDGVGWUJIS-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.38, ALogP 4.92, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: BIVMSWVUNJJNRE-QNGOZBTKSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.41, ALogP 5.61, HBA 3, HBD 0, PSA 41.9, QED 0.5
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3[nH][nH]c(=O)c3C1)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: IXVIUYBHGOSJCM-UHFFFAOYSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.43, ALogP 2.55, HBA 6, HBD 5, PSA 131.4, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1C#N
InChIKey: RZVSHXASFSIWLJ-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 414.47, ALogP 2.99, HBA 7, HBD 1, PSA 104.03, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1ccc2ccccc2c1
InChIKey: TWIBYNSIUYHUSL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.69, ALogP 3.98, HBA 5, HBD 0, PSA 78.15, QED 0.42
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1
InChIKey: OZSLLZRELNMFLA-XIFFEERXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.71, ALogP 4.94, HBA 6, HBD 1, PSA 96.76, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(CNc2nc3ccc(Oc4ccc(F)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: FIMNBPNZRGQTSO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 6.17, HBA 6, HBD 1, PSA 46.62, QED 0.29
Compound (SMILES): COC(=O)c1nc(-c2ccc(C)c(Br)c2)nc(O)c1O
InChIKey: PSNGLKNMPVBJRZ-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 339.15, ALogP 2.41, HBA 6, HBD 2, PSA 92.54, QED 0.82
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: XBJCNHGQFJFCOY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 274.33, ALogP 3.16, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN([C@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: DSGGHYFLLSBJAD-WIYYLYMNSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 552.08, ALogP 3.24, HBA 7, HBD 2, PSA 104.09, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: CJGYCEPXRSVKOI-IBGZPJMESA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 582.55, ALogP 4.36, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCCCCCn4cc(-c5nc(Nc6ccc(NC(=O)CCCCCCC(=O)NO)cc6)nc6[nH]ccc56)cn4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: AYBXUPFMGCFRPN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 927.92, ALogP 9.3, HBA 14, HBD 7, PSA 239.98, QED 0.02
Compound (SMILES): CCC(C)N(CO)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KCDLIYDAJLKGCZ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 508.55, ALogP 3.09, HBA 5, HBD 5, PSA 139.45, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccccc2Br)n1
InChIKey: PGMXPLMJPRSIKP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 446.3, ALogP 6.67, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccccc2)c1
InChIKey: WGDUIIXPWPBNOF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CN(C)CCCOc1ccc(CNc2nc3ccc(Oc4ccc(C#N)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: YGWPTYGWRSZBJD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2-alpha1 expressed in HEK293T cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 458.59, ALogP 5.9, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2C(F)(F)F)nc1
InChIKey: CINXIHJIJHGVCP-GFUIURDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.5, ALogP 6.16, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1Cl)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: KVWCKPHSPHBDCS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 409.92, ALogP 3.87, HBA 4, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: KJTGZLBZRSTGCL-OARDWFSCSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 692.98
Compound (SMILES): COc1ccccc1CN(C)CCCn1sc2cc(OC)c(OC)cc2c1=O
InChIKey: IPWIQGHSIMUFLN-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 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.52, ALogP 3.61, HBA 7, HBD 0, PSA 52.93, QED 0.55
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)cc1
InChIKey: ILIVINOOMBIZFM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 18280 nM (pChEMBL 4.739999771118164)
Descriptors: MW 405.5, ALogP 3.23, HBA 5, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): COc1ccccc1CN(C)CCCCn1sc2cc(OC)c(OC)cc2c1=O
InChIKey: DDXLWVCHSDNMMT-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.54, ALogP 4, HBA 7, HBD 0, PSA 52.93, QED 0.47
Compound (SMILES): CCc1cnc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)nc1NCCCN(C)C(=O)C1CCC1
InChIKey: SCWPMGOTVJHSFE-CRHSMECVSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1042.36
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: DSPGVSGLYHFMGQ-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.57, ALogP 6.18, HBA 4, HBD 1, PSA 54.04, QED 0.42
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: UVNPHIFPRFEGCD-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.45, ALogP 1.73, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(-c3ccc(OCc4ccccc4)cc3)c2)cc1
InChIKey: QRAVDSHTDGSLHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.51, ALogP 6.48, HBA 4, HBD 1, PSA 68.65, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(C(=O)O)cc1
InChIKey: RBTYCEUFXIHNRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.85, ALogP 4.5, HBA 4, HBD 1, PSA 78.91, QED 0.71
Compound (SMILES): Cc1c(Sc2ccc(F)c(F)c2)[nH]c2nc(N)nc(N)c12
InChIKey: NXHFRPJQQKFTKT-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.33, ALogP 2.86, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1
InChIKey: ODEHUXTWZOLVMD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation of GST-tagged RARalpha LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.62, ALogP 7.31, HBA 4, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): C#CCOCCOCCOc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: FIYOQJXTQFLIER-HHHXNRCGSA-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 485.6, ALogP 3.87, HBA 6, HBD 1, PSA 60.39, QED 0.32
Compound (SMILES): COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1C
InChIKey: DQZXWCVKIBSQAJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.33, ALogP 2.95, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(CCO)CCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HWTZVMNTNFJLJJ-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 675.01, ALogP 7.91, HBA 5, HBD 4, PSA 93.03, QED 0.13
Compound (SMILES): COC[C@@H]1CN[C@@H]2CC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-ZOWXZIJZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCCCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: NGIJTKTVRYXHDX-INIZCTEOSA-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 504.48, ALogP 2.97, HBA 5, HBD 2, PSA 113.01, QED 0.26