lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: PPZBZJPCFRFDCX-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 4.05, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 expressed in Escherichia coli BL21(DE3) cells using Abz-LPATG-Dnp as substrate preincubated for 40 mins followed by substrate addition and measured every 1 min for 15 mins by FRET-based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Affinity Biochemical interaction: (Enzymatic assay (SignalChem)) EUB0001550a PIKFYVE
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: GKKXAQNAEUEDNC-KRWDZBQOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.51, ALogP 3.74, HBA 8, HBD 3, PSA 118.13, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: AJPOWRPZSWEQQN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin MT2 receptor stably expressing in human HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins under dark condition by cAMP assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 427.46, ALogP 3.3, HBA 7, HBD 1, PSA 104.86, QED 0.41
Compound (SMILES): CCCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: TYHZHMRYNRDNRX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.49, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12
InChIKey: OFGVQLJUXSRVEG-HVMBLDELSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61956
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 760.83, ALogP 8.01, HBA 12, HBD 5, PSA 264.59, QED 0.06
Compound (SMILES): CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
InChIKey: CHNHYOHQPDHUOP-QYOOZWMWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 573.75, ALogP 5.4, HBA 6, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: QXPVZJDKFVQDGO-ZQZJLAJUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 1319.63
Compound (SMILES): O=C1NC(N2CCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: CTXSEYUOXKGIMM-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.3, ALogP 1.34, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NOLFWMRTIVNJFP-WPTGWSDQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 2159.55
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCc2ccccc2)s1.O=C(O)C(F)(F)F
InChIKey: BJZJRMFZFBZAIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 1.59, HBA 4, HBD 3, PSA 105.29, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1ccccc1[N+](=O)[O-]
InChIKey: RHDQNEMKKDKLCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin MT2 receptor stably expressing in human HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins in presence of light-activated compounds by cAMP assay
Measurement: EC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.41, ALogP 3.42, HBA 7, HBD 1, PSA 112.7, QED 0.47
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: JYIRWTZMMGLPFI-HMZLUZKYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 648.68, ALogP 0.95, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): CC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: QXRCZGTZEWEMCZ-KURKYZTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.62, ALogP 2.29, HBA 8, HBD 2, PSA 106.17, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human KDM2A preincubated for 15 mins followed by substrate addition and measured after 30 mins using Biotin-H3(28-48)K36Me2 peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 2.64A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIKey: SJVAITNWGSDKNM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XJYJHSHOVQOBFW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: NZHANKJSPAJGFW-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam or testosterone as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.44, ALogP 2.6, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
InChIKey: KXAPDKXGXJJUQC-WSDLNYQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in HUVEC cells assessed as reduction in VEGFR2 phosphorylation incubated for 30 mins by anti-phospho VEGF Tyr 1175 antibody based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.5, ALogP 4.5, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KDVVGWMFXLSEQE-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Agonist activity at rat SST5
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: NUAUWPVMCPSATJ-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate preincubated for 2 hrs with protein followed by substrate addition measured after 2 hrs by DELFIA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 617.7, ALogP 0.97, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 expressed in Escherichia coli BL21(DE3) cells using Abz-LPATG-Dnp as substrate preincubated for 60 mins followed by substrate addition and measured every 1 min for 15 mins by FRET-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MYLK4
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: AJPOWRPZSWEQQN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin MT2 receptor stably expressing in human HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins in presence of light-activated compounds by cAMP assay
Measurement: EC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 427.46, ALogP 3.3, HBA 7, HBD 1, PSA 104.86, QED 0.41
Compound (SMILES): CCCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: TYHZHMRYNRDNRX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Competitive inhibition of human HDAC8 using Abz-SRGGK(STFA)FFRR-NH2 (S) as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.49, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): O=C1NC(N2CCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: CTXSEYUOXKGIMM-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.3, ALogP 1.34, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCc2ccccc2)s1.O=C(O)C(F)(F)F
InChIKey: BJZJRMFZFBZAIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.43, ALogP 1.59, HBA 4, HBD 3, PSA 105.29, QED 0.42
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: JYIRWTZMMGLPFI-HMZLUZKYSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 648.68, ALogP 0.95, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase AlkB (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05050
Assay: Inhibition of Escherichia coli AlkB using 15-mer m1A-ssDNA as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor N70 2.65A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Agonist activity at rat SST5
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: NUAUWPVMCPSATJ-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Binding affinity to N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using AVPIAQKSEK-biotinylated peptide as substrate incubated upto 40 mins by DELFIA assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 617.7, ALogP 0.97, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 expressed in Escherichia coli BL21(DE3) cells using Abz-LPATG-Dnp as substrate assessed as inactivation constant preincubated for 60 mins followed by substrate addition and measured every 1 min for 15 mins by fluorescence intensity based assay
Measurement: Ki = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001550a MYLK4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): O=C1NC(N2CCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: CTXSEYUOXKGIMM-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.3, ALogP 1.34, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor T257 6.58A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity recombinant human TMEM97 assessed as inhibition constant
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) cells using 15-mer m1A-ssDNA as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a CLK1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of N-terminal His-tagged human ALKBH3 (1 to 286 residues) using m6A-ssDNA as substrate incubated for 30 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a CLK2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-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 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a CLK4
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a DYRK1B
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a DYRK1A
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a AURKB
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual serine/threonine and tyrosine protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XUX3
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a DSTYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a GSG2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a STK16
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a ULK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MAP3K19
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MAP4K5
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001550a MAP4K5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a PIKFYVE
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MAP2K1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MAP2K2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a MAP2K4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001550a PIP4K2C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Selectivity interaction (Competition-binding assay) EUB0001550a PIP4K2C
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Selectivity interaction (Enzymatic assay) EUB0001550a IRAK4
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CCC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: BBEBFVIINBDLJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.57, ALogP 4.14, HBA 8, HBD 3, PSA 104.54, QED 0.27
Compound (SMILES): CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(=O)OCC
InChIKey: ADJNQXMSKYIPMP-DCNLZZHVSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.5, ALogP 3.39, HBA 12, HBD 1, PSA 156.42, QED 0.34
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: KRHLXBNCCSIYQF-JWWGGVBKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 586.68, ALogP 1.8, HBA 12, HBD 3, PSA 187.68, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(Nc4n[nH]c5ccccc45)ncnc32)C[C@@H]1O
InChIKey: MQJLQIBMHSUCMA-CWSCBRNRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 0.37, HBA 11, HBD 4, PSA 186.82, QED 0.32
Compound (SMILES): COC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
InChIKey: WBVXEKYBEMCCAP-BREUNEBNSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.41, ALogP 1.82, HBA 10, HBD 2, PSA 141.12, QED 0.52
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(c1)CCC(=O)N2C
InChIKey: JSSLURWOFMAQCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.39, ALogP 4.28, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): COc1cc(O)c2c(c1)Cc1ccc(o1)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QQTHNRURXQFSAU-MZBZXASESA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.35, ALogP 3.27, HBA 6, HBD 1, PSA 85.97, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccn1
InChIKey: GRUFENPMXMOJFH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.46, ALogP 3.05, HBA 4, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): CC(C)(C)OCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MIVLEFNRXJOETP-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1091.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GYZIOKPKEKHUFP-KLOUBDIISA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1427.79
Compound (SMILES): COC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1.Cl
InChIKey: WYLOGNNENNSCNO-BOXHHOBZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.44, ALogP 3.57, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(C)=O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: UOEIHZWXZHPWMI-NMPQXYCOSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.41, ALogP 1.6, HBA 9, HBD 2, PSA 131.89, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CCSC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: FOEDVFDHQOOQOJ-WWMVQCJHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using histone H1 as substrate incubated for 30 mins in presence of [gamma-32P]ATP by liquid scintillation counter method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 914.15, ALogP 1.2, HBA 10, HBD 12, PSA 312.53, QED 0.02
Compound (SMILES): C[C@H](CC[C@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CCN1C(=O)COc2c(CN3CCCCC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: WOKVPTJFHFDZLP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.56, ALogP 4.91, HBA 7, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCS1(=O)=O)C2=O
InChIKey: SDNJJSNWVUZIFI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.54, ALogP 3.34, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DEGGHZFPJGYWCK-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR in SH-SY5Y cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1867.06
Compound (SMILES): CN1Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2C(C)(C)C1=O
InChIKey: FRBGBOWIGALBQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.43, ALogP 1.12, HBA 6, HBD 2, PSA 118.28, QED 0.85
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N(C)C)C2
InChIKey: NHAVPZBYCXDYLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.45, ALogP 3.8, HBA 5, HBD 0, PSA 71.7, QED 0.65
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccncc2)CC3=O)[C@@H](O)C1
InChIKey: GVAPNIRMICAXNV-KOEKDOOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.4, ALogP 1.98, HBA 7, HBD 3, PSA 103.12, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(O)c(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: MQADZIUWWPWLFZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 3, PSA 81.67, QED 0.63