lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: HUBIZXSTLYFAFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 539.1, ALogP 3.59, HBA 6, HBD 4, PSA 142.21, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccccc2)cc1Cl
InChIKey: YTXHNJAKXLLACY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 533.08, ALogP 2.76, HBA 9, HBD 4, PSA 167.99, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-GGPNWVMRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-KMZPNFOHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-SSWIEVNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-CDYDNPHRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-AVJKOFTDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1017.25
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: NMIILRZYAIUZRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c2cccnc2)cc1
InChIKey: KQYYFXSCJMMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.45, ALogP 3.85, HBA 5, HBD 0, PSA 73.12, QED 0.6
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QODANUKDEHILIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cccnc2)cc1
InChIKey: RTVDDYYSYFIYFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.45, ALogP 3.85, HBA 5, HBD 0, PSA 73.12, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIKey: MAEQYLYKCWECPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.99, ALogP 3.62, HBA 5, HBD 0, PSA 70.58, QED 0.57
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: UPOOCQONPNXLKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IVQJGLCSKNJIAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production by RIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: REABNDGYSHQLKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: BGOILNQFBXDSIU-NMZGEQPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 730.86, ALogP -3.75, HBA 16, HBD 12, PSA 324.68, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: JGHPRQQKDFHAJM-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 815.02, ALogP -1.41, HBA 16, HBD 12, PSA 324.68, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: KPTPQNPHFWLDNT-OFMZFATQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 806.91, ALogP -5.27, HBA 19, HBD 12, PSA 352.37, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: NJRKSIWMBYULBW-SATUNRSLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.63, ALogP -1.15, HBA 9, HBD 9, PSA 198.22, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: HDAXHZGMOAYXPE-GFDPCICPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 814.94, ALogP -4.71, HBA 16, HBD 16, PSA 396.44, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DWUXBQUULUCQLV-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 899.1, ALogP -2.37, HBA 16, HBD 16, PSA 396.44, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: WOLKAEPMTAISEP-HCMDNEKGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 890.99, ALogP -6.22, HBA 19, HBD 16, PSA 424.13, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JCQKVSSPIGOQAW-SWGNUSFHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 935.04, ALogP -6.2, HBA 20, HBD 16, PSA 433.36, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(N)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: ZMGHXWRCQCSLOO-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 980.08, ALogP -6, HBA 21, HBD 15, PSA 435.81, QED 0.02
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor in HEK293 cells assessed as alpha, beta-methylene ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-OBNAOPLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-JYNRXONWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DYSIDVGQAIMCML-ZFCHPTNPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1104.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1029.26
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using Mca-ProLeuGlyLeuDpaAlaArg-NH2 as substrate after 45 mins by fluorescence plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WHUCKFJJQPWATM-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 633.56, ALogP 7.38, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Fluor-de-Lys-HDAC8 as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Fluor-de-Lys-HDAC8 as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-SANMLTNESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 2, PSA 86.35, QED 0.83
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIKey: KUFRQPKVAWMTJO-SBNHGUPZSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polarization assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: ZMXPRLZLGHHSKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 119 (SINGLE PROTEIN), Macaca fascicularis
UniProt: G7Q3P2
Assay: Agonist activity at cynomolgus monkey GPR119 assessed as cAMP accumulation
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of Dyrk4 (unknown origin) by quantitative PCR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: JCHHFNRLYJILLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: KTDZYEPKUCRGMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.5, ALogP 6.33, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MAQRGNLQYZPEBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): O=C(CO)N1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: CSACMNDNRCQWNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 0.72, HBA 4, HBD 1, PSA 67.33, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIKey: KYIPVVYLFPHRLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: ZVSJDUNUGMVNIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.24, ALogP 2.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: CGWKFJWLQGMJGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.82, ALogP 2.22, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1
InChIKey: XRUDJHJTZXXMQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.82, ALogP 1.41, HBA 4, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: GSDQFDQHPRPTMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.24, ALogP 1.42, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PYFBQIWKFQUSNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KDSIRFZJOTZBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: ZWNJUVJNMFWDPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.25, ALogP 2.02, HBA 3, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(I)cc2)CC1
InChIKey: ITUWDETWNLXHDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 1.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: DFUGSIMXDLGFTF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 318.42, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: YOBBOVRZEZSALX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 95800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 304.39, ALogP 4.91, HBA 1, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NDGTWBCNSNJJBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.37, ALogP 4.52, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [125I]Clonidine from adrenergic alpha2A receptor (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic alpha 1D receptor (unknown origin)
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-JXSPYEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIKey: MKQISTQPDCMIKE-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 423.6, ALogP 3.44, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at Sprague-Dawley rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha6alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1651.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta2 nAChR
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 3 nM by Michaelis-Menten plot analysis
Measurement: Ki = 35.32 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BCRQALSSNMYCDD-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 386.53, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1017.25
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: UPOOCQONPNXLKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IVQJGLCSKNJIAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 production by RIA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 2, PSA 86.35, QED 0.83
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: ZMXPRLZLGHHSKI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49