lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nnc3c2)n1
InChIKey: KDJAFHMKZIFOPA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.43, ALogP 4.47, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): CC(C)(O)[C@]12C[C@@](NC(=O)c3cnc4cc(C5CC5)ncc4c3)(C1)C2
InChIKey: JGRUDJZIPYRCSH-MXVIHJGJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): CC(C)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1(C)C
InChIKey: SZAZJYRGRRKCKF-MSWCCJPISA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.61, ALogP 5.3, HBA 8, HBD 1, PSA 122.65, QED 0.45
Compound (SMILES): C[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: MOUPZSHFYULSRO-MOXGXCLJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of haloperidol by scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2cc(C3CC3)nc12
InChIKey: PYDXUBHPYGQXBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.42, ALogP 3.49, HBA 6, HBD 1, PSA 75.42, QED 0.73
Compound (SMILES): CC(C)n1cc(C(=O)NC2COC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: ZKEOBSJWSQXRIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.59, ALogP 2.48, HBA 11, HBD 2, PSA 145.92, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cccs2)cc1
InChIKey: FWGZRKOIYICETM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.6, ALogP 7.88, HBA 5, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: LYGPBWNIYMKFTC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.48, ALogP 2.15, HBA 7, HBD 2, PSA 102.06, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIKey: IKMZEXMGMODIJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.59, ALogP 2.04, HBA 10, HBD 2, PSA 125.35, QED 0.4
Compound (SMILES): OC(Cn1ccnc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BKMVULRFIQMMNO-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase activity in presence of 1 mM ATP by spectrophotometry method
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 360.24, ALogP 4.36, HBA 4, HBD 1, PSA 42.98, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2cccs2)cc1
InChIKey: IPSZZGQBFIICSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.5, ALogP 3.46, HBA 6, HBD 2, PSA 95.99, QED 0.7
Compound (SMILES): CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1
InChIKey: JJNUPUXMDNEBER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 410.48, ALogP 1.87, HBA 7, HBD 4, PSA 151.57, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: ZMTHXMBULDUZHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: HISYQGYAJLHNDD-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 329.38, ALogP 2.21, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: USCABJRKNKEWAR-HXZHMABRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1636.77
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: NMFHLBUCTTXCHX-XNIJJKJLSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of P32-[alpha-GTP] cap radiolabelled RNA binding to recombinant eIF4E (unknown origin) assessed as decrease in cross linked RNA-eIF4E complex formation preincubated with UV radiation for 30 mins followed by RNase addition and measured after 30 mins by SDS-PAGE based autoradiographic analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.46, ALogP -1.3, HBA 9, HBD 5, PSA 176.44, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)NC2S/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N2C1c1cccs1
InChIKey: QTMBVBKXAPRSIS-HKWRFOASSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.64, ALogP 3.97, HBA 8, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1cccc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIKey: NNAWMAYRUJNSMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.48, ALogP 3.82, HBA 5, HBD 2, PSA 87.32, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)C
InChIKey: HJLIZVJITRDBOM-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 7075 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.46, ALogP 2.47, HBA 5, HBD 2, PSA 80.95, QED 0.69
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C12CCCN1CCC2
InChIKey: XBTOTBNDHPFUNM-FNHLFAINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 593.03, ALogP 5.16, HBA 8, HBD 2, PSA 86.64, QED 0.39
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1F
InChIKey: GDCKYRZIPLGNHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.29, ALogP 2.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)nc2)cc1Cl
InChIKey: LJAWNHWVGXQZCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.81, ALogP 3.92, HBA 7, HBD 1, PSA 77.75, QED 0.59
Compound (SMILES): CSc1ccc([C@@H]2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1
InChIKey: BPUPYESOOCJFSB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.56, ALogP 4.94, HBA 5, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1O
InChIKey: IHPLZLMGSYGDMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): Cc1cc(C2COC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: BUUONEGZVMEGFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.88, ALogP 4.76, HBA 4, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2CN(C)C)c1
InChIKey: LZKYPHKGKIMDNM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1641.6 nM (pChEMBL 5.789999961853027)
Descriptors: MW 436.6, ALogP 3.8, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCCCC1
InChIKey: PGNDBHSSJBNDJL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of recombinant GST-tagged human Eg5 assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.54, ALogP 4.04, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)C(C(=O)NCCc2ccc(C(=N)N)cc2)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: MGUFOKPCSWNPHO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 569.67, ALogP 0.49, HBA 6, HBD 9, PSA 236.91, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MATBRXERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1096.3
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(I)cc3)cc21
InChIKey: PFXJDWFVKKAJGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.23, ALogP 4.21, HBA 1, HBD 0, PSA 8.81, QED 0.34
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: UDKFVEWJRXFVSZ-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): N#Cc1nc2c(nc1O)-c1ccccc1C2=O
InChIKey: TYBCVYRWTFEZDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 223.19, ALogP 1.27, HBA 5, HBD 1, PSA 86.87, QED 0.62
Compound (SMILES): CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCCCC2)cs1
InChIKey: ROTDOJSNAHYSFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) incubated for 2 to 5 mins by absorbance based analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.42, ALogP 0.74, HBA 6, HBD 3, PSA 103.43, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
InChIKey: XYFHSCKRPLMJIO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.88, ALogP 5.09, HBA 9, HBD 1, PSA 120.89, QED 0.26
Compound (SMILES): Cc1ccccc1CCc1cn(CCCCCC(=O)NO)c2ccc(-c3c(C)noc3C)cc12
InChIKey: FSVKCBFELANYQU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.59, ALogP 6.07, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)(O)[C@@H]1C[C@H]1c1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: LMKKTOXYCVQHAO-VXGBXAGGSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.27, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: UUBZRDSEASITLG-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of human ALKBH3 expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.33, ALogP 1.21, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: QXEUQQXAXCYJDJ-BQEADATQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 645.89, ALogP 5.2, HBA 7, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NCC(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: IMZPOYFUQSTXPC-XMOOFPFESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 4109.62
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C1
InChIKey: GRARLYUCKQLJEU-MRXNPFEDSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.46, ALogP 2.8, HBA 7, HBD 2, PSA 95.75, QED 0.56
Compound (SMILES): Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: HQSFJZSVDOXKCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.57, ALogP 4.46, HBA 6, HBD 0, PSA 62.47, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIKey: YTCWEYGKGQOXIE-LAHIFKPXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 633.75, ALogP 0.13, HBA 7, HBD 7, PSA 212.74, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21
InChIKey: ISJJKHYAKDKZNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 660.28, ALogP 6.54, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): Cc1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: OHIOZVADSRNHCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(C)C)cc2)nc2cnccc12)C(N)=O
InChIKey: POYUBVCDGLUCIQ-XMMPIXPASA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.56, ALogP 5.63, HBA 5, HBD 2, PSA 104.69, QED 0.38
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIKey: ZQLQFWNFWSRBRS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.95, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC[C@@H](C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: RDWYRIOEHIKPRE-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750 residues) mutant autophosphorylation in human PC-9/ER1 cells harboring harboring EGFR T790M/del (746 to 750 residues) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.68, ALogP 3.35, HBA 12, HBD 2, PSA 143.95, QED 0.32
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
InChIKey: WHKOQEHRVJBOCH-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 405.5, ALogP 3.66, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-USIGFJHISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from DOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: XIMITGPWYYFUQF-QWAKEFERSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase-7 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(C4(C)CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YFIFDFGPNQFIOE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.65, ALogP 4.12, HBA 9, HBD 2, PSA 101.1, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(C2CCCCC2)C(=O)C1
InChIKey: NMXGNEXAVXBXLG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.45, ALogP 4.37, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@@](C)(O)CCO)cc3)cn12
InChIKey: SSRCPYMXFHISQW-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 312.37, ALogP 2.19, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cc(OC)cc(OC)c4)n3)n2)cc1
InChIKey: WIKKMZMLKRRSDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 5.7, HBA 8, HBD 1, PSA 65.5, QED 0.41
Compound (SMILES): CN1CCN(CCCOc2ccc3ccccc3c2)CC1
InChIKey: QXTADKACYIMHII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 284.4, ALogP 2.86, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1
InChIKey: OPVRMIYKTBGNKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)CCCN4C(=O)c3ccco3)cccc12
InChIKey: HDUBITIHJNDUQR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 475.57, ALogP 4.89, HBA 5, HBD 1, PSA 82.86, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(-c2ccccc2)cc1
InChIKey: ALWAFPQKUFSFNP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 438.45, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCCNC(=O)CS)cc1
InChIKey: FYIWSBSEDMXMFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.45, ALogP 1.7, HBA 4, HBD 4, PSA 73.47, QED 0.43
Compound (SMILES): Cc1c2cccc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: GMUUZFVHYAPQEI-IBGZPJMESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at 6His-tagged RORB LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of biotinylated SRC1-2 derived CPSSHSSLTERHKILHRLLQEGSPS-NH2 containing LXXLL coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.58, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: IHOAJHDGKCNHMA-MMQQLJCSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.58, ALogP 2.19, HBA 6, HBD 3, PSA 116.58, QED 0.5
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1
InChIKey: OHKSBENCBXMGAT-KBPBESRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CC[C@@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-PKHIMPSTSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): COc1ccnc(Nc2nn3c(C)cc(C)nc3c2C#N)c1
InChIKey: MWJHAGJIVBGATF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.32, ALogP 2.37, HBA 7, HBD 1, PSA 88.13, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc3cccc(OCc4ccc(F)cc4)c3n2)cc1
InChIKey: TYJQMXUZTVSEOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.45, ALogP 4, HBA 5, HBD 3, PSA 100.55, QED 0.29
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): Cc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)n1
InChIKey: HELVAYSYFPKPOV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.44, ALogP 3.22, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NC1CCCCC1
InChIKey: KRFOALSDVMLWEQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.53, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(ncn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: ORQCQXMGDYAIOI-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): Cc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: AIYCSQYPGGJSRN-ISLYRVAYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: inhibition of P2Y1R (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): O=C(CCCCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)NO
InChIKey: CIXQTRDAEWYSSH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.59, ALogP 6.45, HBA 3, HBD 2, PSA 52.57, QED 0.16
Compound (SMILES): NCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: MNHIAFLMHVAZPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 480, ALogP 6.06, HBA 4, HBD 2, PSA 67.59, QED 0.41
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: NKNBPIJIYFJAJH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 450.5, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(F)cc1C2=O
InChIKey: MLVYMHCKGZRDFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 250.19, ALogP 1.57, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)cn12
InChIKey: VJHDAFXRSRJKPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1
InChIKey: OJWAKRAXKHJLAE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1009 nM (pChEMBL 6)
Descriptors: MW 416.95, ALogP 3.19, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: SLIDWZKKXCTTPU-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 486.54, ALogP 2.37, HBA 10, HBD 2, PSA 129.98, QED 0.45
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: KVASBUNZQLUXCB-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 551.39, ALogP 4.58, HBA 8, HBD 2, PSA 129.23, QED 0.36
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: QNOYANQUMZAJJD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 461.57, ALogP 4.2, HBA 6, HBD 1, PSA 76.77, QED 0.41
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: ODXCALFCFKOJLD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.93, ALogP 2.27, HBA 11, HBD 1, PSA 131.54, QED 0.48
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: WSKICYYWJICJCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by 33P-ATP radiolabeled assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): COCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: JWUVROKCRSMKBC-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 385.46, ALogP 2.09, HBA 6, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: QWIRXDIPYJQDHJ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.38, ALogP 2.07, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
InChIKey: MQPYAXPCLQILKZ-FMIVXFBMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin ) by Alphalisa analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.7, ALogP 4.78, HBA 7, HBD 2, PSA 99.79, QED 0.25
Compound (SMILES): N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: BZKOBLHHRSTMHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 2.67, HBA 5, HBD 3, PSA 105.27, QED 0.41
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIKey: PQMAMDUBYCMNAT-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.49, ALogP 3.62, HBA 7, HBD 1, PSA 96.22, QED 0.67
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2n1C(C)C
InChIKey: NOWVRPHFPYFSDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.52, ALogP 3.06, HBA 10, HBD 1, PSA 120.48, QED 0.49
Compound (SMILES): CC(C)c1nn(C(C)C)c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc12
InChIKey: WGQWOAUHLRBBJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750 residues) mutant autophosphorylation in human PC-9/ER1 cells harboring harboring EGFR T790M/del (746 to 750 residues) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.57, ALogP 3.87, HBA 10, HBD 1, PSA 120.48, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(NC)c2)c2ncccc12
InChIKey: UMEZMLGRPLAVMT-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.55, ALogP 3.97, HBA 7, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
InChIKey: ASWRPDYMCAZWTN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.4, ALogP 2.83, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: JTGAPMTVCFCVHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.53, ALogP 4.55, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cccc(F)c2)CCC1(O)c1cccc(O)c1
InChIKey: JLEVPQVXCODVDU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): Nc1nc2ccc(-c3ccc(O[C@H]4C5CCN(CC5)[C@@H]4Cc4cccnc4)nn3)cc2s1
InChIKey: NZGNBOYHACXVNU-OFNKIYASSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 444.56, ALogP 3.81, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc2ccccc2c1
InChIKey: QFLSSUKEWQOPQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.04, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.34