lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIKey: WNFIWADQGMQPQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat#D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat#ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.91, ALogP 2.76, HBA 7, HBD 3, PSA 107.08, QED 0.72
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: UKEKHOFGTGJBKN-RKDXIHMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 643.74, ALogP 1.58, HBA 8, HBD 8, PSA 231.59, QED 0.06
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: WWDSTDCBXAQIEL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.26, ALogP 3.47, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): COc1ccc(OCC2c3occc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: KMRVFUPIWYKQMU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.86, ALogP 4.76, HBA 4, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@@H]1CCNC1)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: NQSDHKFYTJFWTL-SJLPKXTDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.56, ALogP 3.91, HBA 9, HBD 1, PSA 100, QED 0.4
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CN2CCCCC2)cc1.Cl
InChIKey: JIKNPIOQBNGBIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 292.38, ALogP 2.27, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZBJUUYIGBAQYBN-QKLNNLIKSA-N
Target: PD1-PDL2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQ51
Assay: Inhibition of PD-I/PD-L2 interaction (unknown origin) expressed in human MDA-MB-23 cells
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 3261.6
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccc(F)cc3)cc2)C1
InChIKey: BKJDTTMYPPBQSG-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 282.32, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.81
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCCCCCC(=O)O
InChIKey: XYACDSMVDVMDOL-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.36, ALogP 5.14, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2CC12CCOCC2
InChIKey: WEUSBBSVDABQAW-JDEXWRGDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 domain (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 580.52, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XFXOSXWPTSUGSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.42, ALogP 2.95, HBA 4, HBD 2, PSA 76.82, QED 0.89
Compound (SMILES): CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: HZHPBBMMMLWAJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.52, ALogP 2.19, HBA 5, HBD 2, PSA 85.24, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: KNIDUFGILPMKIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Oc1ccc(Cl)cc1C1=NN(c2ccccn2)C(c2ccccc2)C1
InChIKey: BZSODIWLTBNDQE-UHFFFAOYSA-N
Target: S-formylglutathione hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P10768
Assay: Binding affinity to human ESD expressed in HEK293T cells assessed as dissociation constant
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.82, ALogP 4.8, HBA 4, HBD 1, PSA 48.72, QED 0.74
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: IZTUEDHPXYDBID-QTJGBDASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: HWUHTJIKQZZBRA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell proliferation in HCC70 cells)) EUB0000130bCl AKT2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): O=C(CCCCCONC(=O)c1c(Cl)cncc1Cl)NO
InChIKey: HKGUNQCCAGITDN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.18, ALogP 2.12, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC(C)(C#N)C3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UVYQSKGVXDMLTF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 656.51, ALogP 4.91, HBA 7, HBD 1, PSA 123.47, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cn(Cc2ccccc2)c1=O
InChIKey: RBCFRMSBMJOITD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.3, ALogP 0.36, HBA 4, HBD 2, PSA 94.19, QED 0.85
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1Br)CNCC2
InChIKey: RVEUZWFRSZUNSP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.21, ALogP 3.14, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIKey: UXEXYURPAPXPSR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant GST-tagged human DDR2 by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.35, ALogP 2.92, HBA 5, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1-c1cc(OC)cc(OC)c1
InChIKey: FDRXCDNWLQETEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 716.91, ALogP 5.17, HBA 12, HBD 3, PSA 133.42, QED 0.17
Compound (SMILES): CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: CQQFREVZNRVIIM-RUZDIDTESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 5.17, HBA 4, HBD 2, PSA 75.79, QED 0.55
Compound (SMILES): [O-][S+]1CCN2CCNCc3ccc(Cl)c1c32
InChIKey: YJKLBXMROJYAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 256.76, ALogP 1.37, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIKey: QYUVXKWNICUICM-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 495.03, ALogP 5.98, HBA 7, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
InChIKey: NUJYYEAMPPTRFU-NRFANRHFSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.01, ALogP 3.57, HBA 6, HBD 2, PSA 77.31, QED 0.63
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2o1
InChIKey: LEFAODUIKSZMKV-LDADJPATSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of MSU-induced IL-1beta production
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.38, ALogP 2.84, HBA 5, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIKey: GILWTVLGHCFELD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccnc1
InChIKey: UWUNYOLFEWOXPK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: FPILCJQVCVIRHQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 572.72, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: WGZBSMWSGOJXPI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.54, ALogP 5.22, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)N1CCCC1
InChIKey: NDTZTKPEBGCHCC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.54, ALogP 4.31, HBA 7, HBD 2, PSA 105.26, QED 0.4
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NO)[C@H](c2ccccc2)C1
InChIKey: HVCBSZZKWHLAJI-MSOLQXFVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 299.41, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C1C=C(c2cccnc2)C(=O)c2c(CCNCCc3ccccc3)c[nH]c21
InChIKey: FQEIZMGTSXHJLY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.25, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZYJNOYAZLFPWBD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD3 BD1 (1 to 435 residues)/BD2 Y348A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 5.62, HBA 7, HBD 0, PSA 75.2, QED 0.34
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: LIPVCPUZWNTQHV-SAIUNTKASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 763.9, ALogP 3.06, HBA 10, HBD 5, PSA 189.81, QED 0.17
Compound (SMILES): O=C(N[C@]12C[C@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-SGTLLEGYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 > 7359 nM (pChEMBL 5.132999897003174)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: UEOYRTWNORFJAG-KRWDZBQOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 39623 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.83, ALogP 3.41, HBA 3, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C1c2ccc(Cl)cc2CCN1c1cccnc1
InChIKey: FBEWBUQUJHVHSR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 258.71, ALogP 2.94, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: YQXVSMVTZYJJDH-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 4.24, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2cccc(NC)c2)c1=O
InChIKey: QHBRTCOBYVKEPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 1.58, HBA 5, HBD 3, PSA 92.23, QED 0.72
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1F)c1cccnc1
InChIKey: UGEUTSGSNLTINW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 264.69, ALogP 3.15, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CCc1cccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)c1
InChIKey: XGKXJLXYICZCKX-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 385.55, ALogP 4.53, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IBEYKGQZOVQASZ-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C3CC3)n2)cn1
InChIKey: AQNIGKMKZXSRSH-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 4115 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.45, ALogP 0.5, HBA 8, HBD 0, PSA 108.01, QED 0.75
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: KYHBOCPBDZSRTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.56, ALogP 1.66, HBA 9, HBD 3, PSA 153.64, QED 0.35
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: RRYSRGHPUWPQCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.85, ALogP 3.07, HBA 8, HBD 3, PSA 129.57, QED 0.53
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: GLJNFDHGTNKTJR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.53, ALogP 3.57, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)nn1
InChIKey: MRNTVKMJZZRJHO-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 564.99, ALogP 2.76, HBA 12, HBD 1, PSA 146.48, QED 0.28
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)c(OC)cc2oc1=O
InChIKey: NPTPYGSJZJTHBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAO B using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 287.31, ALogP 1.88, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: NJGDCFHXTIVBSQ-LJQANCHMSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of CYP4F inhibitor HET0016 by cell titer Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.45, ALogP 4.6, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cscn1
InChIKey: JWWIADYVLMPROS-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 256.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.26, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: KQXZGKZWSZDWBD-LJQANCHMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: YULLFCKYQFTWEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.98, ALogP 4.01, HBA 8, HBD 4, PSA 120.51, QED 0.32
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)c1
InChIKey: JGLSIZXCTVKDFM-OHBSULSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.5, ALogP 3.07, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc3nc[nH]c3c2)c1=O
InChIKey: RHLBSOWAIKQPDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 1.02, HBA 5, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: QZWDGSJQLWUXMW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.31, ALogP 4.11, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cc(F)cn12
InChIKey: FGTPVRPBOOBOKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.52, ALogP 3.59, HBA 7, HBD 0, PSA 45.78, QED 0.43
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OOHSFJBWQHJQBM-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@@H]5CO)n4)cccc3C2=O)C(=O)N1
InChIKey: HQIHAVBDCVQJOE-IKJXHCRLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CBRN (unknown origin) incubated for 60 mins by lenalidomide displacement assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.52, ALogP 0.25, HBA 9, HBD 4, PSA 156.86, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Cl)CNCC2
InChIKey: KWMPIDLQTXFNFF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 482.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.79, ALogP 3.33, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: LNLXANGRXUGBFO-AGBXIKQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 604.66, ALogP 0.1, HBA 8, HBD 7, PSA 218.88, QED 0.12
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BAOURYZGDRVTKL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.17, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H]1COCCN1c1cc(C(C)(O)C(C)(C)C)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: JEKFZLKMYTUJAS-HNNQXCQYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.51, ALogP 3.5, HBA 6, HBD 2, PSA 87.16, QED 0.71
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: XFWPZNMRLOWXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.59, ALogP 7, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccccc3)cc2)N1
InChIKey: CTMFBXXABDBMPT-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccc(-c5ccncc5)cc4)cc3c2=O)c1
InChIKey: YYUUYJNQWMDDKG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 5.24, HBA 6, HBD 0, PSA 57.01, QED 0.39
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(-c3ccccc3)c12
InChIKey: LDYQYDPPCHEKQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 225.25, ALogP 2.23, HBA 2, HBD 2, PSA 61.54, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIKey: FWUKETSVGXRKEY-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Biochemical Assay: The full length p300 SPA assay was run following the same protocol as p300 HAT SPA assay, but used 6 nM purified full length p300 (purchased from Active Motif) in place of the purified p300-HAT domain.Select compounds were also evaluated in a H3K18Ac MSD cellular assay that measures the ability of compounds to inhibit the the acetylation of chromatin at H3K18, a process catalyzed by p300 and CBP. In a typical experiment the p300 HAT inhibitory activity inside cells of the compounds described herein was determined in accordance with the following experimental method. 20 k HCT-116 cells per well are plated in 75 μL RPMI+10% FBS media the night before treatment. Compounds plated in DMSO at 4× final concentration are resuspended in 30 μL RPMI+10% FBS, then 25 μL is combined with corresponding wells containing cells. Treated cells are incubated for 2 hr at 37° C., then lysed in 500 μL final volume and frozen at −80° C. MSD plates (Meso Scale Discovery) are coated overnight at 4° C. with 60 μL 1:500 α-total histone antibody (Millipore MAB3422) in PBS. Plates are then blocked with 5% BSA in TBST shaking at RT for 1 hr, washed, and 30 μL lysate added to each well for 2 hr shaking at RT. Plates are washed and 25 μL 1:216 α-H3K18ac antibody (CST 9675) in PBS added, then incubated for 1 hr shaking at RT. Plates are washed again, then 25 μL 1:1000 Sulfo-Tag goat α-rabbit antibody (Meso Scale Discovery R32Ab-1) in PBS is added for 1 hr shaking at RT. Plates are washed once more, then 150 μL 1× Read Buffer (MSD #R92TD-3) is added to all wells and read on MSD SECTOR Imager 2400 using the conventional read setup.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2C)nn1
InChIKey: OEISFZDVJTXMPF-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.65
Compound (SMILES): COc1ccc(-n2c[n+]([O-])c(C(=O)Nc3ccccc3)c2C)cc1N1CCCCS1(=O)=O
InChIKey: XZPZIXARJGMCQW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity at human LDHA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.52, ALogP 2.61, HBA 6, HBD 1, PSA 107.58, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)sn1
InChIKey: YKVXIQFXZBXIMS-YWVIFJGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.48, ALogP 3.76, HBA 8, HBD 1, PSA 67.58, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: RMYRHIWBNXQFNP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.51, ALogP 2.58, HBA 9, HBD 4, PSA 157.86, QED 0.22
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1
InChIKey: NTJHXOPWIGBYGG-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human THP1 cells assessed as reduction in LPS-induced TNFalpha production pre-incubated for 60 mins before LPS simulations for 4 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.44, ALogP 4.18, HBA 4, HBD 3, PSA 62.97, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC=CC4)cc(C)nn23)cc1OC
InChIKey: NALDYFWJCVHXKQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.41, HBA 6, HBD 0, PSA 51.89, QED 0.68
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc[nH]c2c1=O
InChIKey: PMWIFIWWNULSSP-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin)
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.5, ALogP 3.06, HBA 6, HBD 1, PSA 85.79, QED 0.6
Compound (SMILES): CN(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NO
InChIKey: NSBKWJVKVLJBPD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.77, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C3OC(=O)c4ccccc43)cc2)cc1
InChIKey: XCFVYTWWBGQZPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 365.41, ALogP 3.26, HBA 4, HBD 1, PSA 86.46, QED 0.72
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(B(O)O)cc1c2=O
InChIKey: LFPCCUGOPWWQQV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.05
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCCC3=O)cc2n1
InChIKey: VKZMVCWHTOUYQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of human mGluR3 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.26, HBA 3, HBD 1, PSA 76.29, QED 0.77
Compound (SMILES): CC(C)CNc1cc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: JNEMDWFZGLISII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccc(F)cc3)cc2)N1
InChIKey: XNMYVAHJYGQHNB-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.33, ALogP 2.9, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccco2)C1
InChIKey: FTZQFUVNCMYZHL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 241.33, ALogP 3.37, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCN(C)C[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-SFTDATJTSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@@H]3CCCN3C)cc2c1
InChIKey: FYMCVLGQQUJCDI-XTJBDQBJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1nc(OC)cc(OC)n1
InChIKey: XSWVUJGQAUQVRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 761.91, ALogP 3.55, HBA 15, HBD 4, PSA 188.3, QED 0.15