lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MGSDOEMLWKEWSV-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 320.4, ALogP 3.52, HBA 2, HBD 2, PSA 51.37, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)c2nc3ccc(Oc4ccc(C#N)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: RIDINCNYNSEPRT-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 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 472.61, ALogP 5.93, HBA 7, HBD 0, PSA 61.62, QED 0.27
Compound (SMILES): Cc1ccc2nc(/C(Cc3ccccc3)=N/O)oc2c1
InChIKey: TYQZKQFJBZBTJJ-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MSU-induced IL-1beta production preincubated for 1 hr followed by MSU stimulation measured after 6 hrs
Measurement: IC50 = 15880 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.56, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(S(C)(=N)=O)c2)cc1
InChIKey: ZUFDLKSGVSNRHY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.73, ALogP 4.53, HBA 6, HBD 1, PSA 107.84, QED 0.51
Compound (SMILES): CCNS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: NUSJWFJNHMHOIW-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 342.42, ALogP 2.5, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Clc1ccc2c(Nc3cc(CN4CCOCC4)cc(NCCN4CCCCC4)c3)ccnc2c1
InChIKey: YPLICUFDFKHGBN-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 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 480.06, ALogP 5.36, HBA 6, HBD 2, PSA 52.66, QED 0.45
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1.Cl.Cl
InChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.65, ALogP 6.03, HBA 4, HBD 1, PSA 58.22, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccccc3OC)n2)c1
InChIKey: UKLIKRBCGWWHAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant 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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.43, ALogP 4, HBA 6, HBD 4, PSA 117.27, QED 0.44
Compound (SMILES): Cc1ccccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UVNCKBGWCASRKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-RHSMWYFYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1
InChIKey: VICDONOMNXVSDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Clc1ccc([C@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-LYNSQETBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.c1ccc(C2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: CVYXXDZWTQZWLD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha 1B adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 672.65 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.62, ALogP 6.57, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O/N=C(\Cc1ccccc1)c1nc2ccc(Cl)cc2o1
InChIKey: VENAVMCFNBAOAL-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MSU-induced IL-1beta production preincubated for 1 hr followed by MSU stimulation measured after 6 hrs
Measurement: IC50 = 21950 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.72, ALogP 3.9, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: NNMOCDJHJWOBLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 435.87, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: FXSOBFANLOWZNC-UVTDQMKNSA-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
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.28, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): Cn1cc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2c1=O
InChIKey: GNWSRCGEQJSQOE-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 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.49, ALogP 3.68, HBA 4, HBD 1, PSA 68.17, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3nccs3)ns2)n1
InChIKey: FDAYFBMHMNYSCR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.49, ALogP 3.68, HBA 9, HBD 2, PSA 96.68, QED 0.47
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1
InChIKey: DZNOWMUCVQNUML-ROJLCIKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.59, ALogP 6.58, HBA 5, HBD 1, PSA 69.63, QED 0.26
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(CCN3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JXWVEYDXIMPHDP-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 507.72, ALogP 4.01, HBA 6, HBD 1, PSA 90.77, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1
InChIKey: YCGATGBJHALDLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: WKXMWRDKTRKELT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccccc2Br)c1.Cl
InChIKey: XXPMYHUHQBHMDA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.26, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1nc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)no1
InChIKey: UOJLKEZTALYBIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 521.41, ALogP 4.8, HBA 9, HBD 0, PSA 89, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIKey: UKQCMWMFTKFWKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant 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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.6, ALogP 4.09, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4cccc(C(=O)O)c4)n3)c2c1
InChIKey: QUJOOKYBDWKSED-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CN4CCCCC4)n3)ns2)n1
InChIKey: DSGYDKJQGUWPJN-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 485.62, ALogP 4.6, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIKey: FAXNAEOPEXUENY-XKNYDFJKSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 6 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.04, ALogP 4.45, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: WHVBNKJFDMLSTR-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 RNase H preincubated for 10 mins followed by PBS-22dpol/radiolabeled PBS-14r8d addition measured after 5 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 325.12, ALogP 2.32, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: SHALEQVOWMOSHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.61, ALogP 4.45, HBA 7, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc1
InChIKey: DLNOOETUAYAEBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 514.45, ALogP 6.27, HBA 4, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): c1ccc2cc([C@]34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-LOACHALJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK cells assessed as reduction of [3H]-DA uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 10 mins by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: ITVXYTHOKGZUJC-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 508.63, ALogP 5.78, HBA 8, HBD 2, PSA 106.23, QED 0.26
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: CZFHVTRHAUEYMV-QIIPPGSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCC2
InChIKey: SBCVIMQRTPSTMY-ROJLCIKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.53, ALogP 7.07, HBA 3, HBD 1, PSA 32.7, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2cccc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1)C1CC1
InChIKey: QQQHAIRAPJZRFC-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 RNase H preincubated for 10 mins followed by PBS-22dpol/radiolabeled PBS-14r8d addition measured after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.3, ALogP 2.75, HBA 4, HBD 6, PSA 156.19, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccc(F)cc2)c1)OCc1ccccc1
InChIKey: RJHBWNDVNNSOOZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.35, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2c2c1OC(C)(C)C2
InChIKey: IGHAUGKWUXJQHG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCOC(CCO)C3)c2)NC(=O)N1
InChIKey: NUPZAWWOPRJSMZ-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.56, ALogP 2.12, HBA 6, HBD 5, PSA 148.68, QED 0.31
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)CC1
InChIKey: OADOPEZAMOOIHQ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 1.79, HBA 5, HBD 2, PSA 105.54, QED 0.66
Compound (SMILES): COc1cc2sn(CCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: PBBJQTYFOARLEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.52, ALogP 3.99, HBA 6, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccccc1-c1ccccc1
InChIKey: FSTCVRDNRQYXRC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 598.53, ALogP 8.31, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DPWDIOOQFGSXIC-YQIYYRDPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in CHO cells assessed as increase in cAMP level by TR-FRET assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3338.78
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)S(=O)(=O)CCO4)CC2)ccc1Br
InChIKey: KXAODPVPVSUBMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 538.5, ALogP 4.14, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3c(NCc4nc(O)c(O)c(C(=O)O)n4)ncnc3nc2SC)cc1
InChIKey: NGNDNIDPELUOPU-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 RNase H preincubated for 10 mins followed by PBS-22dpol/radiolabeled PBS-14r8d addition measured after 5 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.48, ALogP 2.93, HBA 11, HBD 4, PSA 163.47, QED 0.29
Compound (SMILES): COC(Nc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1)OC
InChIKey: NXNCGOUOEMVVQO-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.51, ALogP 5.03, HBA 9, HBD 2, PSA 125.11, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)noc3C)c2)NC(=O)N1
InChIKey: JWFOLANTFTXARN-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.55, ALogP 3.55, HBA 6, HBD 5, PSA 154.04, QED 0.25
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4ccccc4C(F)(F)F)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: GPGNPHHMEXHDSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(F)c2)c1
InChIKey: QKDWURZWFKZKLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1
InChIKey: WCXUNBJLKJNUAE-ZFEZZJPFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.58, ALogP 7.52, HBA 7, HBD 1, PSA 77.19, QED 0.15
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: LRXYFJZARHSHQC-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.44, ALogP 2.42, HBA 4, HBD 1, PSA 71.41, QED 0.78
Compound (SMILES): COC[C@@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-SLEUVZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3nc(Nc4ccccc4)n(C(C)C)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XLCHXLXCPOKMKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.68, ALogP 5.03, HBA 10, HBD 3, PSA 112.47, QED 0.21
Compound (SMILES): c1ccc(-c2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCCCC2)c1
InChIKey: PJLAYHOPPMRSOF-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 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.83, ALogP 5.49, HBA 5, HBD 2, PSA 33.78, QED 0.33
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: UCFDQVWCRWLLDS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.43, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1
InChIKey: ODHVUSPRDGLBDO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): COc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: LEPCCNITSOTMTI-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 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 = 1 nM (pChEMBL 9)
Descriptors: MW 416.47, ALogP 0.91, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: ZHXUSEQUGZXZDQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 507.72, ALogP 4.97, HBA 6, HBD 2, PSA 99.56, QED 0.47
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCCC3)c(F)c1)C2
InChIKey: BAJCRGLBSKKOHP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.26, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
InChIKey: HOXGICVBHXJSEI-BJDJZHNGSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 6 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.11, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: KNIIBCIANRMVRA-SXAZAVRTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): C#Cc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UXHICEINSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCC3(CO)CC3)c2)NC(=O)N1
InChIKey: MRFFVYCGQCPHFX-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.57, ALogP 2.79, HBA 5, HBD 6, PSA 148.24, QED 0.26
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JYHRPGPKUARAOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CRJOTIVIHHXBSQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(-c2ccc3ncnc(NCCN(C)C)c3c2)cnc1OC
InChIKey: VDGUUKJODYFDFX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length PI3Kbeta (unknown origin)/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 396.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.59, ALogP 3.22, HBA 8, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: QIEVBHRUPLMWFP-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(CN)cc4)n3)c2c1
InChIKey: PJOIFMZNPPOQBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.45, ALogP 3.76, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N[C@@H](C)C3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: WDKMUAGGFWOXQT-FGKHMDTNSA-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 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: LKBZHRSAENXIOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIKey: INCBFPKZAVUKES-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.47, ALogP 2.17, HBA 5, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Cn3nc(-c4cnn(C)c4)c4ccccc4c3=O)cc2)CC1
InChIKey: YECBARDDCVULIS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.55, ALogP 2.67, HBA 7, HBD 1, PSA 85.05, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
InChIKey: IZXAWICOIQJFFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant 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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.46, ALogP 4.01, HBA 7, HBD 4, PSA 126.5, QED 0.39
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
InChIKey: PLGUCBXOJHSJEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CO)n3)ns2)n1
InChIKey: IHPKXSCATRDYFP-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 418.49, ALogP 3.11, HBA 9, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: REUPJDSHRFDHTG-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 346.27, ALogP 2.49, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JZTUKWPZYXUZMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 403.35, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Cl
InChIKey: HDWXSDRTLLEDOI-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 RNase H preincubated for 10 mins followed by PBS-22dpol/radiolabeled PBS-14r8d addition measured after 5 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.67, ALogP 2.21, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): CN(C)C[C@]1(c2ccc3ccccc3c2)CC[C@](C)(O)CC1
InChIKey: BCCQIRBEFSTJID-MXVIHJGJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)-mediated uptake
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.44, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged recombinant human VHL (54 to 213 residues)/elongin C (17 to 112 residues)/elongin B (1 to 104 residues) expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(I)n2)CC1
InChIKey: AEJRXPOAWTVMBU-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible 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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 589.48, ALogP 2.53, HBA 5, HBD 2, PSA 94.64, QED 0.18
Compound (SMILES): C[C@@H]1c2n[nH]cc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: RLIXQSWDLDFNLY-ZIFPNCEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1C(O)c1ccc(-c2cscn2)cc1
InChIKey: FKNIZAFRTRJMGN-LTGDSAQFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 1101 nM (pChEMBL 5.958000183105469)
Descriptors: MW 425.51, ALogP 2.47, HBA 7, HBD 3, PSA 104.57, QED 0.58
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc(C)c3=O)ns2)n1
InChIKey: PDEYSICBOCYERS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.49, ALogP 3.15, HBA 9, HBD 2, PSA 105.79, QED 0.45
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIKey: IGZKUFGUJFXVMF-TXPKVOOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.4, ALogP 2.94, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OIHLEPKOXXIGKU-PAVJOINQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCG receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3471.86