lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc([S+]([O-])CC(=O)c2ccc(F)cc2)s1
InChIKey: LCHTZZUZFWWEJS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.34, ALogP 1.98, HBA 5, HBD 0, PSA 65.91, QED 0.64
Compound (SMILES): Cc1nnc([S+]([O-])CC(=O)c2ccc(Br)cc2)s1
InChIKey: HULCGQFVVOKRDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.24, ALogP 2.6, HBA 5, HBD 0, PSA 65.91, QED 0.63
Compound (SMILES): Cc1nnc([S+]([O-])CC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIKey: WIFYSHFWVVEACY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.34, ALogP 2.86, HBA 5, HBD 0, PSA 65.91, QED 0.64
Compound (SMILES): Cc1nnc([S+]([O-])CC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: GUSIAEYKXQOKOX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.34, ALogP 1.75, HBA 7, HBD 0, PSA 109.05, QED 0.36
Compound (SMILES): COc1cccc(C(=O)C[S+]([O-])c2nnc(C)s2)c1
InChIKey: KGCOBMMJDKBYNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.37, ALogP 1.85, HBA 6, HBD 0, PSA 75.14, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: FMEPYQREETYRCC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.47, ALogP 3.72, HBA 5, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): Cc1nnc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: CWPSZXMKNRSDAV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.47, ALogP 2.41, HBA 6, HBD 0, PSA 76.99, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: ZRXJBLVWZAOWQL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.38, ALogP 2.59, HBA 7, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIKey: QHCSIWSQYWQLGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.37, ALogP 2.83, HBA 6, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIKey: GRWXIIQNSLVJOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 268.34, ALogP 2.96, HBA 5, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIKey: UZXNWYHZNKNIOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 307.4, ALogP 2.78, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(C)s2)c1
InChIKey: UUOSJFGZHMCYMJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 280.37, ALogP 2.83, HBA 6, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CS(=O)(=O)c2nnc(C)s2)cc1
InChIKey: SEZCZVSOERRUJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 1.51, HBA 7, HBD 0, PSA 86.22, QED 0.78
Compound (SMILES): CN(C)c1cc[n+](CCCCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: SSSUAXIHCRYGNN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.72, ALogP 5.78, HBA 2, HBD 0, PSA 14.24, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccn2)cc(OC)c1OC
InChIKey: BPHYOXFAYJPCCZ-BQYQJAHWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 52970 nM (pChEMBL 4.28000020980835)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-XJSRWQIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1197.48
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LICDZWJWUUSBTF-OZMURRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 699.85, ALogP 0.4, HBA 10, HBD 6, PSA 187.79, QED 0.11
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: YMPXNWVXTASQGZ-FIUDAGRWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 886.1, ALogP 4.85, HBA 11, HBD 5, PSA 197.91, QED 0.09
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1
InChIKey: FURIEPCHQHZWDN-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.69, ALogP 5.53, HBA 6, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: VTLGZAPEXMQVJB-VMYWCARFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 628.81, ALogP 7.3, HBA 7, HBD 2, PSA 101.38, QED 0.3
Compound (SMILES): CNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: GRYDMJVZRNMDHJ-VMYWCARFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 657.81, ALogP 4.65, HBA 8, HBD 3, PSA 130.48, QED 0.29
Compound (SMILES): CC(C(=O)O)c1n[nH]c2nc(N)[nH]c(=O)c2c1=O
InChIKey: GMTZUGVMBRNPHI-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 251.2, ALogP -1.22, HBA 6, HBD 4, PSA 154.82, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1
InChIKey: COHGVYNMDPBQFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.43, ALogP 2.87, HBA 6, HBD 2, PSA 99.94, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: RVMSSFFOSSXWAV-QKUYTOGTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 790.03, ALogP 0.74, HBA 10, HBD 9, PSA 249.53, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: MJOBRIQZHYBCLQ-QKUYTOGTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 805.04, ALogP -0.18, HBA 11, HBD 10, PSA 275.55, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: KEFBSSHVGDDGBG-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 840.04, ALogP 0.64, HBA 11, HBD 10, PSA 269.76, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: NNCYKBFAJPVLSC-IIZANFQQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 797.06, ALogP 0.09, HBA 10, HBD 9, PSA 258.4, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: GYNRQBYZSINOSU-IIZANFQQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 812.08, ALogP -0.82, HBA 11, HBD 10, PSA 284.42, QED 0.04
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)c(OC)c1
InChIKey: FQUPCEHJCVWBRZ-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-BCCXHRLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-JWEQYJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-USQPTNGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-YRHHSEEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): CCO[C@@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-XKNOFMNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CCO[C@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-KGHOZNQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CCO[C@@H](CBr)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XXPKBAUPTIKQPR-USQPTNGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 5261 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCO[C@H](CBr)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XXPKBAUPTIKQPR-YRHHSEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCOC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NOOGKFIOXBDULC-DNKBLXEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.5, ALogP 3.61, HBA 9, HBD 0, PSA 118.34, QED 0.49
Compound (SMILES): CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MKQQJFVJQUXECB-DNKBLXEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.51, ALogP 3.18, HBA 8, HBD 1, PSA 121.14, QED 0.54
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](C(=O)N4CCCCC4)C[C@]3(C)[C@H]2C1=O
InChIKey: WANXTJDOMSBJDI-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.57, ALogP 2.1, HBA 8, HBD 0, PSA 108.44, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)N3CCCCC3)C[C@]21C
InChIKey: UPZNOGYOMVFSDI-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.55, ALogP 2.05, HBA 8, HBD 0, PSA 116.28, QED 0.45
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WMPTXERVFICGDJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIKey: SNQPEFPXHIIEAY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: DGSWWZXXNOBKHV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 258.37, ALogP 2.39, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCO
InChIKey: IRAVZYLCDVNOHT-BTMZFSHUSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human isoprenylcysteine carboxyl methyltransferase using [14C]SAM and N-acetyl-S-farnesyl-L-cysteine as substrate after 30 mins by vapor diffusion assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 282.49, ALogP 5.13, HBA 2, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2noc(C3(C)COC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: KDUFKSXCNQIELO-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.49, ALogP 1.71, HBA 11, HBD 0, PSA 126.32, QED 0.55
Compound (SMILES): CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: ZEAUVGIZONYILM-HUUCEWRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.48, ALogP 2.13, HBA 11, HBD 0, PSA 126.32, QED 0.54
Compound (SMILES): CO[C@@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: ZEAUVGIZONYILM-CABCVRRESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.48, ALogP 2.13, HBA 11, HBD 0, PSA 126.32, QED 0.54
Compound (SMILES): CN(c1ccccc1)c1oc2ccccc2c(=O)c1C=O
InChIKey: PIJHGNHIUDHMKL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated kDNA decatenation after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 67860 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(Br)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FGMXILSWRVITJV-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(I)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFLQFYSBULVBTG-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 635.2, ALogP -0.34, HBA 11, HBD 6, PSA 222.36, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IWXAQKCGEZAJBX-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NXZNMIUKFOOFCG-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 635.2, ALogP -0.34, HBA 11, HBD 6, PSA 222.36, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFBYGNURQMHJFJ-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.3, ALogP -1.04, HBA 13, HBD 6, PSA 265.5, QED 0.12
Compound (SMILES): C#CCCC#Cc1cccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)c1
InChIKey: HBDLPKDBEOEVAO-CWJKEVGVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.4, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.09
Compound (SMILES): CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCC#Cc5cccc(CO/N=c6/ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)[nH]6)c5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: SRQZTMUTHMHAPZ-UOYXXSKYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1244.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OCc5ccccc5)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PAOIUUIZGOVIOK-XIZJPJQXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 815.47, ALogP -2.63, HBA 20, HBD 9, PSA 362.44, QED 0.06
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ONBWUVFXPXDHHZ-NXWXRZEISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 639.34, ALogP 0.84, HBA 14, HBD 6, PSA 257.89, QED 0.13
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc/c(=N/OCc3ccccc3)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: LTKKGIQRAKNART-NXWXRZEISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 641.36, ALogP 0.22, HBA 14, HBD 6, PSA 257.89, QED 0.07
Compound (SMILES): C#CCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc/c(=N/OCc3ccccc3)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: UHMCRGZAOAAOPQ-VBSBHUPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.38, ALogP 0.61, HBA 14, HBD 6, PSA 257.89, QED 0.07
Compound (SMILES): CC(=O)NCCn1cc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc/c(=N/OCc4ccccc4)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
InChIKey: RYWQVZLIGJOUIY-JMJGKCIBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 769.49, ALogP -0.83, HBA 18, HBD 7, PSA 317.7, QED 0.06
Compound (SMILES): COc1cc(OC)c(CNC(=O)NCc2ccccc2)c(OC)c1
InChIKey: GZMRJYCBRAYVGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using phosphopeptide as substrate after 30 mins by malachite green assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 330.38, ALogP 2.71, HBA 4, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(CNC(=O)NCc2ccccc2)cc1
InChIKey: JVZLJRHNDSKAEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using phosphopeptide as substrate after 30 mins by malachite green assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.36, ALogP 2.64, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1[N+](=O)[O-]
InChIKey: BNIHWMZTHNKPLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using phosphopeptide as substrate after 30 mins by malachite green assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 330.3, ALogP 2.5, HBA 5, HBD 2, PSA 127.41, QED 0.62
Compound (SMILES): COc1cc(Cl)c(CNC(=O)NCc2cccc([N+](=O)[O-])c2)c(Cl)c1OC
InChIKey: QKUMFWUMYCDESU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using phosphopeptide as substrate after 30 mins by malachite green assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 414.25, ALogP 3.92, HBA 5, HBD 2, PSA 102.73, QED 0.53
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DMYHKTJEXMPDQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using phosphopeptide as substrate after 30 mins by malachite green assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.36, ALogP 3.76, HBA 6, HBD 2, PSA 140.55, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZJUMKKYXOFHYFH-PMYYHIPTSA-N
Target: Rhombotin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25791
Assay: Binding affinity to GST-tagged LMO2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2274.66
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: GCWZGVGNKBPAGY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.84, ALogP 2.66, HBA 4, HBD 2, PSA 63.13, QED 0.49
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: JDQXHMBPXWGODK-DEDYPNTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 435.94, ALogP 4.58, HBA 4, HBD 1, PSA 54.34, QED 0.37
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: ZTQYUBZLFPVFND-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.98, ALogP 5.38, HBA 4, HBD 2, PSA 63.13, QED 0.23
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: ANJQSTLXNMMESV-VFCFBJKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 560.08, ALogP 7.3, HBA 4, HBD 1, PSA 54.34, QED 0.14
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: YKWSHLPFCPRKHO-MTDXEUNCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 594.52, ALogP 7.95, HBA 4, HBD 1, PSA 54.34, QED 0.13
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1C
InChIKey: DHKBUMFBNWOQQG-LAKKEJQSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 664.23, ALogP 9.83, HBA 4, HBD 0, PSA 45.55, QED 0.1
Compound (SMILES): Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1
InChIKey: DFGZYLPIZPVBIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.49, ALogP 6.6, HBA 4, HBD 0, PSA 45.55, QED 0.16
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1
InChIKey: CDCCCLRBBMZLPE-KGENOOAVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.52, ALogP 4.23, HBA 4, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)cc1
InChIKey: UXJNEWZFTPBPAA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 339.42, ALogP 2.32, HBA 4, HBD 2, PSA 63.13, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1
InChIKey: VCENENVWDRBDBD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.6, ALogP 4.9, HBA 6, HBD 2, PSA 89.43, QED 0.16
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N1
InChIKey: GUDUTAGZGOOLHC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.91, ALogP 5.21, HBA 4, HBD 2, PSA 80.2, QED 0.32
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N1
InChIKey: CALDEIOAJRTSSP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.36, ALogP 5.32, HBA 4, HBD 2, PSA 80.2, QED 0.29
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIKey: IKIAAOILSOOQDQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.49, ALogP 4.57, HBA 5, HBD 2, PSA 89.43, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIKey: ZWDJAIUJQCQEJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 489.58, ALogP 5.86, HBA 4, HBD 2, PSA 80.2, QED 0.28
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIKey: VBDRGMQQVOPQOC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.48, ALogP 4.43, HBA 5, HBD 2, PSA 103.99, QED 0.35
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1
InChIKey: PCMBDJSSGNXABW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.55, ALogP 4.6, HBA 5, HBD 2, PSA 86.92, QED 0.26
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1
InChIKey: CIZKJZBRRSGRND-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.46, ALogP 4.47, HBA 6, HBD 2, PSA 123.34, QED 0.19
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIKey: AUKHLGHUBGRGON-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.53, ALogP 4.63, HBA 6, HBD 2, PSA 106.27, QED 0.14
Compound (SMILES): CCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(CC)C1=S
InChIKey: MFEZANZIWQMPIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.09, ALogP 6.84, HBA 4, HBD 0, PSA 45.55, QED 0.15
Compound (SMILES): CCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N(CC)C1=O
InChIKey: VQVAYGCYFRYIGX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 568.47, ALogP 6.79, HBA 4, HBD 0, PSA 62.62, QED 0.19
Compound (SMILES): CCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N(CC)C1=S
InChIKey: HLATYPOXZKVFES-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 584.54, ALogP 6.95, HBA 4, HBD 0, PSA 45.55, QED 0.14
Compound (SMILES): CC1(C)OC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)O1
InChIKey: QKQKYWRSEATTTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.4, ALogP 6.79, HBA 5, HBD 0, PSA 57.53, QED 0.17
Compound (SMILES): CC1(C)OC(=O)C(Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)O1
InChIKey: QVHOEOXIDKHVQI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.42, ALogP 6.57, HBA 5, HBD 0, PSA 57.53, QED 0.22
Compound (SMILES): COC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)OC
InChIKey: QNTUWSJXIMUIPR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.94, ALogP 6.19, HBA 5, HBD 0, PSA 57.53, QED 0.15
Compound (SMILES): OCC(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)CO
InChIKey: UIPOVVFRSFCIBD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.92, ALogP 5.83, HBA 3, HBD 2, PSA 45.39, QED 0.42
Compound (SMILES): NC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(N)=O
InChIKey: SHFRBDVPAFBERX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.92, ALogP 4.82, HBA 3, HBD 2, PSA 91.11, QED 0.25
Compound (SMILES): CNC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NC
InChIKey: IPYGYLYNQIFDNU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 469.97, ALogP 5.34, HBA 3, HBD 2, PSA 63.13, QED 0.23
Compound (SMILES): O=C(NCCO)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NCCO
InChIKey: JIDKDSSKUSAYSF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 530.02, ALogP 4.07, HBA 5, HBD 4, PSA 103.59, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: RYJUHLSYFSHUBK-LFIBNONCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.88, ALogP 6.56, HBA 2, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Br)cc1
InChIKey: ISQOWBPWRFPPSW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.44, ALogP 5.12, HBA 4, HBD 2, PSA 63.13, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: JUTPLEQETQFRBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.99, ALogP 5.01, HBA 4, HBD 2, PSA 63.13, QED 0.33
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1C1CC1
InChIKey: SIVBWNOAMDPUSU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.95, ALogP 4.59, HBA 4, HBD 2, PSA 63.13, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1C1CC1
InChIKey: IBHKMYYPCRXZRW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.4, ALogP 4.7, HBA 4, HBD 2, PSA 63.13, QED 0.32
Compound (SMILES): CC1(C)COC(c2ccc(OCCCN3CCCCC3)cc2)=N1
InChIKey: VBUXZJLFLMHLLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.45, ALogP 3.5, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): CC1(C)COC(c2ccc(O[C@H]3C[C@H](N4CCCCC4)C3)cc2)=N1
InChIKey: LFMUZUGUELETHC-SAABIXHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.46, ALogP 3.64, HBA 4, HBD 0, PSA 34.06, QED 0.85
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1OCCCN1CCCCC1
InChIKey: KFBRHFYLJBVFGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.51, ALogP 4.42, HBA 4, HBD 0, PSA 34.06, QED 0.71
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1O[C@H]1C[C@H](N2CCCCC2)C1
InChIKey: PTNZQYZEFFGEON-XUTJKUGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.52, ALogP 4.56, HBA 4, HBD 0, PSA 34.06, QED 0.78
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1O[C@H]1C[C@@H](N2CCCCC2)C1
InChIKey: PTNZQYZEFFGEON-TYKWCNGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.52, ALogP 4.56, HBA 4, HBD 0, PSA 34.06, QED 0.78