lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OCc4ccccc4)nn23)c1
InChIKey: VXSRREBMGHQKDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.48, ALogP 3.13, HBA 8, HBD 1, PSA 99.23, QED 0.44
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIKey: QMJCFYOWDATLAH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.46, ALogP 4.17, HBA 7, HBD 0, PSA 77.44, QED 0.58
Compound (SMILES): COC(=O)C([11CH3])c1cccc(C(=O)c2ccccc2)c1
InChIKey: BIOCOYIPJQMGTN-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 268.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): C[n+]1cc2cc3c(cc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: IUMDBPMWPHHBDU-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Inhibition of Mcl-1/Bak (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): CC(=O)NCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: PBXREVIIPHAEFI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: UZZCWGAKTNXRMW-PIJZSZHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 845.86, ALogP 6.19, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(C(=O)O)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: AQHHGQIJXHJQER-WATLYSKOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.62, ALogP 4.09, HBA 5, HBD 2, PSA 82.11, QED 0.62
Compound (SMILES): Clc1ccccc1Cn1cc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)nn1
InChIKey: WZCFWUCDYIZRIS-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.89, ALogP 4.57, HBA 7, HBD 2, PSA 93.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C(C)(C)c6c(cnn6C(C)=O)C[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIKey: ZHBZKNYVLFSRML-YAXUPDDGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 590.85, ALogP 6.32, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(CNS(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1C(=O)O
InChIKey: APZGIAKOKFDDCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.46, ALogP 1.68, HBA 8, HBD 5, PSA 195.37, QED 0.23
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: DROOMADYIINWAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 272.35, ALogP 3.6, HBA 2, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: YFRBQBDELJFSTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 539.64, ALogP 3.86, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CXRHEXWLYWNUKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 454.62, ALogP 4.91, HBA 4, HBD 1, PSA 44.27, QED 0.37
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1C
InChIKey: BUIQZUSRWDPBSM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
InChIKey: JWDIICDIOIJDNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of NanoLuc-tagged ABL1 wild type (unknown origin) expressed in HEK293 cells by NanoBRET TE assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 535.57, ALogP 6.44, HBA 5, HBD 2, PSA 69.73, QED 0.3
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n2c(C)c(-c3ccccc3)nc2c2ccccc21
InChIKey: BIOSURUAYCENHU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in rat heart microsomes incubated for 15 mins by scintillation method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.47, ALogP 3.49, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
InChIKey: BZDITDHDOSWBNT-PPESNGSESA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 693.99, ALogP 3.08, HBA 10, HBD 5, PSA 191.14, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)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](CO)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@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HUKZWONRCAQCTA-PYISVRNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 5420.14
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1Br
InChIKey: XXVCBZZLSDFLDM-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.7, ALogP 5.92, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@H]1Cc1c[nH]c2cccc(OCc3ccccc3)c12
InChIKey: FQTZZHAWEBFBAW-CAGSJYCBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 4.38, HBA 2, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): O=C([O-])c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WNHSGXDRYAOIDW-UHFFFAOYSA-M
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.58
Compound (SMILES): O=C(Nc1cc(-n2cnc3ccccc32)ccn1)C1CC1
InChIKey: ROEAKEYECDRZLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 278.32, ALogP 2.77, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCN(c1ccccc1)c1c(CC2CC2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
InChIKey: PBLKGZJXHGWNRP-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.54, ALogP 4.91, HBA 6, HBD 2, PSA 89.79, QED 0.49
Compound (SMILES): COc1cccc(F)c1-c1ccc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIKey: KOZKIKAJPAIEHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): CC1(C)CN(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2O1
InChIKey: WPZPTJCDAZMPKJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.42, ALogP 3.51, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): N#Cc1cn(CC2CC2)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc12
InChIKey: VIBCRMWYAFMMDU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 2.26, HBA 5, HBD 2, PSA 103.57, QED 0.76
Compound (SMILES): c1cc2cc(CNCC3(N4CCCC4)COC3)ccc2[nH]1
InChIKey: TZTKNDPNELJLRD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 285.39, ALogP 2.12, HBA 3, HBD 2, PSA 40.29, QED 0.88
Compound (SMILES): Cc1cc(Nc2nc(NCc3cccc(Br)c3)nc3[nH]ncc23)n[nH]1
InChIKey: IVVCXMUKCHTGDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 399.26, ALogP 3.5, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc(F)c(F)c1
InChIKey: XUTKJEHKEGTBQK-QINSGFPZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.39, ALogP 5.24, HBA 4, HBD 2, PSA 82.35, QED 0.39
Compound (SMILES): Cc1ccc2[nH]ncc2c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: SHVBSBGMXIFINH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.38, ALogP 2.44, HBA 6, HBD 3, PSA 128.5, QED 0.45
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(CC(F)(F)F)n2)COc2ccccc21
InChIKey: LZVKWDKNNWOLTP-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.5, ALogP 3.39, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(SC4CCN(CC)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: FZAVRVYOZQFLCS-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 634.23, ALogP 6.47, HBA 7, HBD 1, PSA 81.25, QED 0.19
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)nc1.Cl
InChIKey: CVJWTNKSZKZIBD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.39, ALogP 2.6, HBA 4, HBD 2, PSA 81.57, QED 0.91
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cccc(O)c2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: QVLVXOHPVNJAAP-HYPAZGOZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 726.65, ALogP 7.91, HBA 6, HBD 5, PSA 119.92, QED 0.11
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: GCUUMOLNVMESBD-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 305.42, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Nc1ncc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)N2CCNCC2)cc1
InChIKey: KOUQCRSPNHZFAJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.47, ALogP 2.63, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): Cc1cc2nnccc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: SERJTVXHERVFCQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.44, ALogP 2.48, HBA 9, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CMXLEKMQSYAHKM-NELCAIQGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 677.78, ALogP -4.05, HBA 11, HBD 13, PSA 331.41, QED 0.02
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: YTMIEOYLTOQFPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.42, ALogP 3.99, HBA 5, HBD 4, PSA 103.35, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: JTNFSYNINHXEOV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 894.43, ALogP 4.69, HBA 14, HBD 6, PSA 219.33, QED 0.06
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC2CC1CN2c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: PHZMQVYDBKLDOE-BTWUCOSQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.02, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2F)o1
InChIKey: HUTBGTWLYFLQQZ-OMCISZLKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.31, ALogP 1.95, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccccc2Cl)nn1
InChIKey: OYNRZTXCSUROSS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 572.09, ALogP 5.62, HBA 6, HBD 1, PSA 97.19, QED 0.23
Compound (SMILES): CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: MFSNSGHYILFQBP-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 369.46, ALogP 3.86, HBA 5, HBD 0, PSA 40.16, QED 0.8
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@H](CO)C2)c1
InChIKey: QWRSVGNBAIRXNF-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.66, ALogP 5.22, HBA 6, HBD 1, PSA 89.69, QED 0.33
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cn(C)nc3C)C2=O)cc(OC)c1
InChIKey: RSZACBCSSWKYIC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 500.6, ALogP 3.28, HBA 8, HBD 1, PSA 90.3, QED 0.42
Compound (SMILES): CCCCCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: ZUNMBCXPZDPUJT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.36, ALogP 5.09, HBA 3, HBD 2, PSA 45.15, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCN(CCCN4CCOCC4)c4ccccc43)cc2)cc1
InChIKey: CUNVXUJEYJDIJS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.75, ALogP 6.49, HBA 5, HBD 1, PSA 65.12, QED 0.25
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4ccc(F)c(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: VHSYHEIIYLKSJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 521.38, ALogP 4.09, HBA 7, HBD 1, PSA 105.7, QED 0.4
Compound (SMILES): Cn1ccc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c21
InChIKey: NHKLYAPLYRFRIQ-QMKUDKLTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.57, ALogP 3.04, HBA 7, HBD 3, PSA 118.17, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: HXJWVAHDUMIMBB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.44, ALogP 2.9, HBA 8, HBD 1, PSA 75.64, QED 0.71
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCOCCF)c2=O)CC1
InChIKey: IPXXJAKLXHNWIT-FZNQNYSPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.44, ALogP 2.69, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: KWMYNNIXCXDPLN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhibition of LTD4 induced cytosolic Calcium ion mobilization measured after 75 mins by Fluo4 dye based fluorimetric microplate reader assay relative to control
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.31, ALogP 3.31, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OCC[18F])cc3)cc21)c1ccccc1
InChIKey: SPPIMCAXMRGADQ-FNNGWQQSSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in Sprague-Dawley rat brain incubated for 30 mins by auto-gamma scintillation counter analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 420.44, ALogP 4.27, HBA 5, HBD 0, PSA 64.68, QED 0.45
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: IJLHWQBSZFONAR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.45, ALogP 4.77, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): Cc1s/c(=N\C(=O)C2C(C)(C)C2(C)C)n(CCCC[18F])c1C
InChIKey: VTSJYGUDTAUNHY-GYXHWFHASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.48, ALogP 4.03, HBA 3, HBD 0, PSA 34.36, QED 0.75
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C(=O)Nc3ccccc3)CC2)s1
InChIKey: OOVWVTVHEPKCFG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.47, ALogP 2.95, HBA 5, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIKey: CBTVVTMKEGCJEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.53, ALogP 6.5, HBA 5, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: LCNMIMGAFGWWRD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 541.37, ALogP 7.12, HBA 5, HBD 3, PSA 101.58, QED 0.22
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DOXYOPGGFSMXOX-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.97, ALogP 5.14, HBA 7, HBD 0, PSA 69.37, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: RFZQQHUSSHYZPS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 558.73, ALogP 6.95, HBA 4, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](CCCCNC(=O)CCC(=O)Nc1cccc(C(N)=O)c1)C(=O)NC(C)C
InChIKey: XVFOQFGGSQKKLQ-QFIPXVFZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) expressed in bacterial expression system using histone substrate incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 604.69, ALogP 1.88, HBA 8, HBD 5, PSA 219.7, QED 0.11
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3ccccc23)n[nH]1
InChIKey: KDBGMZIKYSYVGZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3c(OC)ccc(OC)c3n2)cc1
InChIKey: JGWJEYWRNJMLSZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CTC CTG GTG CTC GAA CAG TGA CCy3-3', 5'- BHQ-2-GTC ACT GTT CGA GCA CCA CCT CTT CTG A-3' DNA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins in the presence of ATP by fluorescent-based helicase unwind assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.58, ALogP 5.57, HBA 6, HBD 0, PSA 53.05, QED 0.4
Compound (SMILES): CO[C@@H]1CCN(c2ccc3c(c2)OCCn2cc(N4C(=O)OC[C@H]4C(F)(F)F)nc2-3)[C@@H]1C(N)=O
InChIKey: STBVKUZLGZLWDF-KMFMINBZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 481.43, ALogP 1.91, HBA 8, HBD 1, PSA 112.15, QED 0.71
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: NLNKTPLLYNWLQT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 835.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 718.53, ALogP 7.22, HBA 9, HBD 0, PSA 102.41, QED 0.17
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc(N[11CH3])cc3)sc2c1
InChIKey: GGFYWXBSNMOKOK-JVVVGQRLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.36, ALogP 4.31, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)cc1
InChIKey: UVLOISNMRLZTPF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.41, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: JUPJCBTVUSVPIG-FOCLMDBBSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.44, ALogP 5.19, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CCC2(C)C)c1ccccc1
InChIKey: YDGLSBMBABYNBF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.37, ALogP 3.79, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=C(NNc1nn2cnnc2c2ccccc12)NC1CCCCC1
InChIKey: XLAAQEGFJMWGAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 5 mins in presence of ATP by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.38, ALogP 2.24, HBA 6, HBD 3, PSA 96.24, QED 0.64
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCCNC4=O)cc3)c21
InChIKey: OOMAPNJTWLGJDI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.43, ALogP 3.4, HBA 5, HBD 3, PSA 96.01, QED 0.58
Compound (SMILES): CC[N+]1(CC)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: HKZVTQDRLGKJKW-WOVYGAQSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.47, ALogP 4.86, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QNGWULRGLYHNTE-INDSUJOGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 957.11, ALogP -2.25, HBA 14, HBD 14, PSA 386.03, QED 0.05
Compound (SMILES): CC(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: NUUXBHAQMOOORH-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 354.47, ALogP 4.77, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc(C)cc3)cs2)cc1
InChIKey: PRHFZLKDYGSKEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.57, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): Nc1ncc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
InChIKey: ILKBRFLTBJBHJJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.37, ALogP 4.26, HBA 5, HBD 1, PSA 85, QED 0.43
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCOC1)C2
InChIKey: CTWBYWXKUNSXJJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.47, ALogP 3.68, HBA 6, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): O=C(Nc1cnc(N2CCOCC2)nc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIKey: DNHHDAITCVBLKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.84, ALogP 2.92, HBA 6, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): O=C(O)c1cc(F)c2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CC2
InChIKey: ACQLAZWSLWBDRC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.36, ALogP 7.23, HBA 6, HBD 1, PSA 94.68, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1
InChIKey: QGKHVXOCYJFODS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 30 mins by ELISA assay
Measurement: IC50 = 45.52 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.5, ALogP 4.28, HBA 6, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccc(O)cc3)c2)c2c(=O)[nH]cnc21
InChIKey: HCFOGXCUURVRFW-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.49, ALogP 3.79, HBA 7, HBD 3, PSA 136.69, QED 0.32
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: WDURZCNQMMOMOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 337.77, ALogP 2.78, HBA 6, HBD 1, PSA 78.21, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCc1cn(CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)nn1
InChIKey: ZPSZSMLWXYKVIO-JADADZOQSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 650.86, ALogP 3.09, HBA 10, HBD 5, PSA 184.77, QED 0.05
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(Cl)c[nH]c23)CC1
InChIKey: GTBDPBLSYCPOHV-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.91, ALogP 3.71, HBA 5, HBD 2, PSA 81.17, QED 0.58
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): Nc1ncnn2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)ccc12
InChIKey: MTASSMYEMRXLGU-KYAGDKKUSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP -0.87, HBA 7, HBD 4, PSA 116.9, QED 0.56
Compound (SMILES): CCCN(CCC)C1CCc2cccc(SC)c2C1
InChIKey: RUBWOJKTTGVTKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 277.48, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(C)NCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1.Cl.Cl
InChIKey: ACVCPJMEMLODPJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 601.15, ALogP 5.24, HBA 9, HBD 2, PSA 101.35, QED 0.24
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)noc3=O)cc2nc1N
InChIKey: YVZNRVIOTBAGDB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.42, ALogP 2.6, HBA 7, HBD 1, PSA 107.25, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4ccco4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: DZLLQWTVLHQMTP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 734.62, ALogP 8.08, HBA 10, HBD 2, PSA 158.6, QED 0.09
Compound (SMILES): Cc1cccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)c1
InChIKey: LFCAAQHCFCZWPL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.5, ALogP 3.13, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCCCC2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: OYIFDELJUHBZSW-CLSOAGJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 521.66, ALogP 5.65, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: HYYRIQQDEJFTFI-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 625.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.64, ALogP 5.45, HBA 6, HBD 1, PSA 106.76, QED 0.31