lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: FTCHREKOQTXWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.45, ALogP 3.09, HBA 8, HBD 3, PSA 127.54, QED 0.4
Compound (SMILES): CCOC(=O)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: YGVXREOUIGGCLP-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.65, ALogP 3.72, HBA 7, HBD 2, PSA 105.66, QED 0.42
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: VVZOBDMQGYCEAF-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 600.71, ALogP 2.69, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: QGKFHPFIZYWPOI-RPWUZVMVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.18, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: HRAVZFKFHDNWRI-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: BJQKZYVLMUWQLN-OAQYLSRUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.48, ALogP 4.08, HBA 4, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)nc(-c2ccccc2)n1
InChIKey: SJUHACXCQMNQQH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 319.36, ALogP 3.97, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: NWUYWGDIXXCTHE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.66, ALogP 5.01, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): CCCCCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: VSVASKKCTHTYJG-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 5.54, HBA 4, HBD 3, PSA 65.63, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C#N)cc4n3)C2)cc1
InChIKey: YECFQQVVMJBGDA-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.47, ALogP 3.18, HBA 6, HBD 2, PSA 111.01, QED 0.66
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
InChIKey: HTRWKFBTQABGLJ-HBUVDCARSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.6, ALogP 4.69, HBA 8, HBD 4, PSA 164.75, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HSGPONOPFMCYNS-ZWYWDEOFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 5326.91
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Cl)c1
InChIKey: ZMWIYVLLRRYJEL-IERDGZPVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 441.96, ALogP 4.13, HBA 4, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc2ccccc2c1)S(C)(=O)=O)[C@H](C)O
InChIKey: WLPCVFPMCVKCCY-PMMUVVHLSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1748.11
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc(C)n3C)c(Cl)cn2)C1
InChIKey: XSIKCQKRTDNUSY-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.89, ALogP 3.08, HBA 5, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCc4cc5ccc6cccc7ccc(c4)c5c67)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIKey: VKNLXJOULRAFOO-BTEAEAAVSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium containing 4 mM K+ and 500 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 754.83, ALogP -2.21, HBA 15, HBD 11, PSA 285.69, QED 0.07
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4ccc(Cl)cc4)cc32)c(C)c1NC(=O)CCl
InChIKey: MJUGKRZEEZNZQI-LQFJMUIISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.44, ALogP 5.32, HBA 3, HBD 4, PSA 103.09, QED 0.25
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnco1
InChIKey: XCUCJAJWXMJKLB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.78, ALogP 4.18, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: ZRHFAAURZRPEKD-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 640.59, ALogP 4.62, HBA 7, HBD 2, PSA 141, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIKey: JPHTTXRYXNGOJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 482.56, ALogP 2.6, HBA 7, HBD 1, PSA 124.59, QED 0.54
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIKey: LTMLMCFUMPUUNG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 839.95, ALogP 2.93, HBA 14, HBD 3, PSA 202.67, QED 0.08
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)o1
InChIKey: HFPSHJIHRRIMJL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 634.69, ALogP 5.46, HBA 8, HBD 2, PSA 141.31, QED 0.22
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CF
InChIKey: GGSBMAVBGZRJPI-MYYSRTQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 508.54, ALogP 4.49, HBA 5, HBD 2, PSA 60.08, QED 0.42
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: IVEUUAYDXCENND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 451.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.42, ALogP 4.51, HBA 7, HBD 1, PSA 94.32, QED 0.39
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(F)n3)oc12
InChIKey: RVSRTPVRUHIBTO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(C(N)=O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: CVZFDHHSAKXMFS-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.62, ALogP 3.35, HBA 7, HBD 2, PSA 106.14, QED 0.41
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: JKSXJOKIOBKRPN-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.35, ALogP 3.16, HBA 5, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): CC(C)c1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIKey: UEDALYCHGQSTSR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.41, ALogP 3.2, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: YWHVBZKUIRBJHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 501.63, ALogP 5.06, HBA 6, HBD 1, PSA 63.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC(C)C)c23)c1
InChIKey: SNPHORMIAYSVQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.62, ALogP 4.96, HBA 6, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: UVOJMTVYPAPUJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.53, ALogP 6.04, HBA 4, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1OC
InChIKey: AEEVFFOEEWVLGF-LNKIKWGQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 397.09, ALogP 2.4, HBA 4, HBD 2, PSA 68.87, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: CVZYJFKHKWRJCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 3.74, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: RGQTUIWILOQDKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(Cl)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BOCYEZMQXKXOGK-JXSGGZGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.97, ALogP 5.07, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)s1
InChIKey: NPGKHWZFAMLGAB-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 512.66, ALogP 7.03, HBA 5, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OWHLFAMVTWAXBL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Affinity Biochemical interaction (Competition binding assay) EUB0000589aTFA IKBKB
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): C=C(F)COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: TYHARJBXULAQSC-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 261.3, ALogP 3.36, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCCNC1
InChIKey: HFOUTRGINDAXOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Cl)c3)oc12
InChIKey: LRZWKMMMWDGUNO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: AGEJBYNDRXERDI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 501.98, ALogP 4.6, HBA 7, HBD 1, PSA 88.41, QED 0.42
Compound (SMILES): CCN(C)C(=O)OCC1CCN(Cc2ccccc2)CC1
InChIKey: FASDVEQGWLQBRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 290.41, ALogP 2.99, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: XGKXFPDFYZPOER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.41, ALogP 4.58, HBA 5, HBD 2, PSA 73.63, QED 0.69
Compound (SMILES): CCC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: SQNWZTSMOSQWFC-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human wild type N-His tagged FGFR4 (460-802) using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 522.39, ALogP 3.03, HBA 9, HBD 2, PSA 116.6, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(Cl)cc1
InChIKey: FFJFULQSGQIYAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 325.76, ALogP 3.74, HBA 4, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)NO)c3n2)cn1
InChIKey: HUZZHYFTEZHJGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.49, ALogP 1.8, HBA 10, HBD 2, PSA 127.52, QED 0.29
Compound (SMILES): Fc1cc(F)cc(Nc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: FMXYANPOILYZHX-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.36, ALogP 5.15, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: WNXURRQSPOLYHS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 672.83, ALogP 6.75, HBA 8, HBD 2, PSA 128.17, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(F)c3)oc12
InChIKey: LHRPJIMQBDPLLG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: WSLRCGORNUWWEU-VEIVPZTASA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3cc4cnccc4[nH]3)n[nH]c2cn1
InChIKey: JXENVOFKRVTDHY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.36, ALogP 3.87, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(SCCc1cccc(O)c1)SCc1ccc(Cl)cc1Cl
InChIKey: MOLANFKXSXBWLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.33, ALogP 6.03, HBA 4, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: SWQNFSBHLVEMAL-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 624.55, ALogP 4.95, HBA 4, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: DGDKMODXYCNXLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 486.48, ALogP 4.46, HBA 5, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): O=[N+]([O-])CC(c1cccc2ccccc12)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HJTUXTNQOLVBDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 6.4, HBA 2, HBD 1, PSA 58.93, QED 0.28
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]cc3/C=C/c3cccnc3)cn2)CC1
InChIKey: ZFHFKZKNZMYUGE-SNAWJCMRSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 3.1, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): CCCCCCCCC[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PQHKXVXUSBDOOF-GFCVIOQMSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 540.64, ALogP 1.18, HBA 12, HBD 4, PSA 191.78, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1O[C@@H](C)c1ccccc1
InChIKey: BOCNDIYYWAKZAC-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 3.69, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GYXPQBSNHDVPLU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.44, ALogP 4.68, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC(=O)OC)cc1
InChIKey: FBEDDWXXMORISH-OZOSHOQESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.57, ALogP 3.75, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3cccs3)c1)C2=O
InChIKey: JRMKRCWDAUYJRA-HXUWFJFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.61, ALogP 3.8, HBA 8, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: XMRPPWFWJKGYOU-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3cccc(F)c3C2=O)cc1-c1ccccc1
InChIKey: YSAJLBSZOVKZCD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.37, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): Brc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OLSVRFJWKUBBPF-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.36, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: YNXMDRHVOXTCAK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.9, ALogP 4.68, HBA 5, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: UQORXLBOLWWYOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 326.4, ALogP 3.03, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3cccc(F)c3)ccc12
InChIKey: ZMRVAQZEEHVLMS-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.32, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCS/C3=N/C#N)o2)cc1
InChIKey: YPYSXVHYENHSJJ-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 327.37, ALogP 2.98, HBA 6, HBD 0, PSA 78.83, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(C)(C)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: SKEPREYYTZLLMX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 435.55, ALogP 4.94, HBA 6, HBD 0, PSA 51.91, QED 0.58
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1
InChIKey: SJRFKTBEMQHUCF-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CC(=O)c3ccccc3O4)cc2)cc1
InChIKey: CEVBGMGJZAYACN-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.63, ALogP 5.85, HBA 5, HBD 1, PSA 76.07, QED 0.37
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](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PDTBBPOFAICKPN-OLBCGMQJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2715.04
Compound (SMILES): Fc1cc(F)cc(-c2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: QUOOWHZYYXJNSD-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 728.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.34, ALogP 5.07, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cc(NC(=N)N)nc2ccc(Cl)cc12
InChIKey: ZSNUZKGXUCSGJW-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Binding affinity to human NPFFR2 by radioligand binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 234.69, ALogP 2.5, HBA 2, HBD 3, PSA 74.79, QED 0.52
Compound (SMILES): CCCCOC(=O)CC1c2cc(F)cc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RUMNVYQOGRNUTF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 487.47, ALogP 4.77, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: VMTBHEBGKDRQTD-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.49, ALogP 3.7, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(C)C(=O)NC4CC4)CC3)nc12
InChIKey: OQBZQHVJNXTMMU-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.51, ALogP 2.46, HBA 6, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): CCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIKey: OEYCBKIODFYBLX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.52, ALogP 4.4, HBA 8, HBD 1, PSA 89.72, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCc3ccc(CNC(=O)Cc4onc(-c5ccc(OC)cc5)c4-c4ccc(OC)cc4)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: VELSXHRFMWZKEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 778.86, ALogP 8.08, HBA 10, HBD 2, PSA 147.18, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1
InChIKey: NUDCZAJYSINQGK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.47, ALogP 4.1, HBA 5, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): C#CCNc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: CBQPZQMSLKAGPC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.36, ALogP 5.48, HBA 7, HBD 2, PSA 77.53, QED 0.4
Compound (SMILES): FC(F)(F)c1cnc(N[C@@H]2CNC[C@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12
InChIKey: IJQBKJGUIDXXLI-CABCVRRESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.48, ALogP 4.24, HBA 7, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCc3cc(Cl)ccc32)CC1
InChIKey: XYFNATWVEOFZTG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 355.87, ALogP 3.95, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1
InChIKey: YHSHZMVEPTTZEN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.41, ALogP 1.86, HBA 6, HBD 0, PSA 60.13, QED 0.74
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: OADJXDCISBJQML-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 655.67, ALogP 4.74, HBA 6, HBD 1, PSA 113.51, QED 0.38
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIKey: GOCCTPLZCAJZLV-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.48, ALogP 3, HBA 7, HBD 4, PSA 99.38, QED 0.48
Compound (SMILES): Brc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XUBDCIJPSUUTBA-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.27, ALogP 3.55, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(CC2CCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: LIPIEXWIGGRJLF-UNMCSNQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.58, ALogP 3.44, HBA 7, HBD 2, PSA 113.25, QED 0.45
Compound (SMILES): COc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: BFQLNFXKRXENAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 456.51, ALogP 1.58, HBA 11, HBD 2, PSA 140.41, QED 0.26
Compound (SMILES): COC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: VCZZGPFFETYXFN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.43, ALogP 4.79, HBA 5, HBD 3, PSA 113.18, QED 0.33
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc(-c2ccc(Cl)cc2)n1
InChIKey: PONJCFYHFPIYJJ-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.8, ALogP 2.89, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C)cc3F)c2cc1OC
InChIKey: JJEKFCXWXWVZCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET in human MKN-45 cells assessed as reduction in HGF-mediated autophosphorylation
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.55, ALogP 6.38, HBA 9, HBD 1, PSA 100.39, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@@H](c2ccnc3ccc(F)cc23)[C@@H](O)C1
InChIKey: GZSMNWZYUMDTHO-PXNSSMCTSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61