lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
InChIKey: OOBDBFPYJXJEHC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL C208A mutant using [3H]2-oleoylglycerol substrate
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.6, ALogP 1.43, HBA 6, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CN(C)C(=S)SC(=S)N(C)C
InChIKey: REQPQFUJGGOFQL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 208.38, ALogP 1.41, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: JAGXXIJCMPVOFC-GCJKJVERSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): O=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIKey: BJJLMCGAKMRHBT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of ELOVL6 in mouse H2.35 cells assessed as elongation index
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.75, ALogP 4.62, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: UYWRUEVDNQJADG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C1Nc2ccc(-c3ccn[nH]3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: SMOJVTPALLWLKJ-LJQANCHMSA-N
Target: Very long chain fatty acid elongase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXB9
Assay: Inhibition of human ELOVL2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1
InChIKey: RDQQCSOIXMZZQR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.59, ALogP 5.21, HBA 4, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
InChIKey: QTENHWTVRQKWRI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate preincubated for 60 mins followed by substrate addition
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.35, ALogP 2.89, HBA 7, HBD 1, PSA 95.59, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MEVMMQQJOXBSAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL in presence of SAM by isothermal titration calorimetry
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.48, ALogP 1.99, HBA 8, HBD 1, PSA 71.98, QED 0.84
Compound (SMILES): CCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: YMSMSNAIHUSOEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: XLDKAPYGJVCXCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.45, ALogP 2.22, HBA 7, HBD 1, PSA 62.75, QED 0.89
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12
InChIKey: SNSYYJLSJTUZMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc12
InChIKey: NFPIZUDTGKCWQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccn4)cc3)nc12
InChIKey: GTBYWKYWQWSPTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: YTKLAAYEYWFEIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: DXFINMGOOFFGSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HCT116 cells assessed as inhibition of histone-H3 deacetylation after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: KZOJJUVZAJGNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.55, ALogP 2.3, HBA 8, HBD 1, PSA 65.99, QED 0.8
Compound (SMILES): [N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
InChIKey: NAXINQWDISVTRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.5, ALogP 5.8, HBA 6, HBD 3, PSA 185.18, QED 0.08
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MLTCNEHPZTWJKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-IBGZPJMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of Cav1.3 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1O
InChIKey: IGIDZGNPFWGICD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 185.23, ALogP 2.64, HBA 2, HBD 2, PSA 46.25, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by stopped flow CO2 hydrase assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: NSQFNGCVKOBFOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.49, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: QFJMKWALUAWNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 363.87, ALogP 3.08, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: XGXHANFTDNWBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CCOc1ccc2nc(N)sc2c1
InChIKey: KOYJWFGMEBETBU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.26, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CCSc1nnc(N)s1
InChIKey: VWRHSNKTSSIMGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 161.25, ALogP 1.23, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: CJMJDAAXKOQSCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.37, ALogP 1.83, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1
InChIKey: IMEICQDRTCGLFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.48, ALogP 3.65, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): CCSc1nnc(S)s1
InChIKey: JLJYQXMUUKOBBO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 178.31, ALogP 1.94, HBA 5, HBD 1, PSA 25.78, QED 0.55
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: SFSFIDVAEMDPIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc2ccccc2c1
InChIKey: FUHYQAPPZWLZDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: RKFNSQLVEUDBPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.36, ALogP 3, HBA 4, HBD 1, PSA 84.33, QED 0.8
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RZECJIGAYNYQAD-WOUKDFQISA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 341.39, ALogP -0.48, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MPZZVNUKHSOLMW-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.38, ALogP -0.7, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): C#CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DOQVBNTWSDZPPA-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.36, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.31
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVINXDUHMZXGJN-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 383.47, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.29
Compound (SMILES): Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PDBXBADUAMLWQV-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.46, ALogP 0.44, HBA 10, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): Nc1nc(SCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MLHGXCLLTNBCPQ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.49, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LRXZMRCIHPZHGY-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.51, ALogP 1.08, HBA 10, HBD 4, PSA 139.54, QED 0.41
Compound (SMILES): Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BKAKXUFKRFRPHG-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 0.05, HBA 10, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHKVVDFZMRMNRB-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.44, ALogP 0.31, HBA 10, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIKey: ULUUPBXLBTXAFU-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP 3.2, HBA 6, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NDIJERZOIGKCQX-FRJWGUMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.43, ALogP -1.12, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): Nn1c(S)nnc1-c1ccncc1
InChIKey: LHSIJUVRXSETDR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 193.24, ALogP 0.34, HBA 6, HBD 2, PSA 69.62, QED 0.51
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)C(N1CCOCC1)CCC2)(C(F)(F)F)C(F)(F)F
InChIKey: ILACWWPQONYUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.38, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: GKLLWSLEDQZNPB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 receptor expressed in Ba/F3 cells assessed as hMIG-induced chemotaxis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): Cc1nc2c3c(nc(Cc4ccccc4)n2n1)CCNCC3
InChIKey: QGJVXXSJZAPJME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic receptor 3
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.37, ALogP 1.71, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2C(F)(F)F)n1
InChIKey: RUBIIBKQQMGNHO-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.39, ALogP 2.14, HBA 6, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NKBQZUQMWOWSFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.34, ALogP 6.6, HBA 4, HBD 0, PSA 35.64, QED 0.38
Compound (SMILES): CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CC2(CCCCC2)OO1
InChIKey: NFWQSVLWPXHOHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.4, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CCNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: UNGALHHMDYBABX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.56, ALogP 4.9, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: UBCWZOKKGDETJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.41, ALogP 4.11, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
InChIKey: QDHOZPCLAACLAH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(=O)O)cc2)CC2(CCCCC2)OO1
InChIKey: PVSATFACFVIGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.41, ALogP 3.2, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: QIMHTADQASRTKL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIKey: XHQRQWJOOLSDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.59, ALogP 5.15, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC3)CC2(CCCCC2)OO1
InChIKey: ZFHIOYANRKWHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.44, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CC1(CC(=O)NCc2cccc(Cl)c2)CC2(CCCCC2)OO1
InChIKey: CVYPJFLZLTYYGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.85, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: LBMSLUDBQYSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.29, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCCO3)CC2(CCCCC2)OO1
InChIKey: LZGLHOVCHAQTAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.28, HBA 5, HBD 1, PSA 66.02, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2cccc(Br)c2)CC2(CCCCC2)OO1
InChIKey: GCBIADPPDPBDLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.3, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N)CC2(CCCCC2)OO1
InChIKey: YPYOVOMTRUTQLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.42, ALogP 3.09, HBA 4, HBD 2, PSA 73.58, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: BJXGGWYWXKQKIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.47, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC=CO3)CC2(CCCCC2)OO1
InChIKey: SSCCINNDXPYQQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.45, ALogP 3.79, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): CC1(CC(=O)NCc2ccccn2)CC2(CCCCC2)OO1
InChIKey: QWQVLGPEHGKMST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
InChIKey: IKKXEAGTIWLWTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(C)(C)C)cc2)CC2(CCCCC2)OO1
InChIKey: HMUIATLYRCNFSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccc([N+](=O)[O-])cc2)CC2(CCCCC2)OO1
InChIKey: SUYWBFYEHQMEKH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 3.41, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): CSc1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: XYJYINJWXKGOJA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.5, ALogP 4.23, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CC1(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC2(CCCCC2)OO1
InChIKey: RQERHAIDHUSWSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.48, ALogP 2.15, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: ONWYPTYCJIAWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.43, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC1(CC(=O)NCc2ccc(Br)cc2F)CC2(CCCCC2)OO1
InChIKey: KJBIXUOGFIZTTB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.29, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCOc1ccccc1CNC(=O)CC1(C)CC2(CCCCC2)OO1
InChIKey: YYQFCQMYJKFEBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIKey: KKZVYGIANGOHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor quisqualic acid binding site expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.89, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1
InChIKey: IBCNGCWXJWSCOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.45, ALogP 3.52, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1OC
InChIKey: OBMNRUUTVNRXAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.48, ALogP 3.53, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N2CCCCC2)CC2(CCCCC2)OO1
InChIKey: ANYUTTCGGOBCGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
InChIKey: SEXWHEGZWUEBDD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.51, ALogP 3.34, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cnccc12
InChIKey: SXYMVJZFEUONDV-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: JCSAJCBJJWFNIO-CALCHBBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)cc1
InChIKey: NDWXGJDJKXDMOV-HDICACEKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc1N(C)C
InChIKey: BAZQBEOFVYAFHT-CALCHBBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.46, ALogP 3.14, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: NFQWOMAFZMZYOX-FZNQNYSPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIKey: XEOSDWIUBUJPES-CALCHBBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIKey: OOUPDYBXVFKJRL-UJKQEGAGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 503.49, ALogP 5.29, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: HZPGVFKYDDQWIZ-GASCZTMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KDUIBMLGMZJDAG-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.43, ALogP 2.72, HBA 3, HBD 1, PSA 73.48, QED 0.57
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIKey: YHSRTUXPXLVIAG-CALCHBBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.46, ALogP 5.04, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)c1
InChIKey: AIMNRLCNWYRUPJ-HDICACEKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccnc12
InChIKey: VBVWWMHZQQUOKJ-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: TUKOILYAIRACKC-VOTSOKGWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by IMAP kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccncc12
InChIKey: ZWGZFELFBFJIHY-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UTJMJMFVPBQKQV-VBRJGFDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.93, ALogP 3.23, HBA 6, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KBQBHEGYJAOYON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: OCAMXWVPNXLVEM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 3.91, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: CPGZGDUXBGTOQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.48, ALogP 5.05, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: GFOASKPCKCZBDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.45, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LNSNZJAJEBFPSO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.31, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: SFOUDLQYBQLSRX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 4.58, HBA 6, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: ADLMPZBCDZREAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHKRWWVFAFGXJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(C)c4)c3c2)c1
InChIKey: OFJDAOPECRJVTF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.44, ALogP 5.23, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccnc1
InChIKey: UFYXZFVZKXUDLY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 293.33, ALogP 2.37, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1
InChIKey: IGSDWZIZPDDIGH-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 361.47, ALogP 5.29, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: UOCWBNXQBNGWEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.39, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): c1nc(NCc2ccoc2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: KRPDWHZTPZNLAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: ILSGPCUGHZGSDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54