lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2c(C(=O)N3CCCCC3CO)cc3ccccn23)c1
InChIKey: KZZYOAHUNVIUHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 359.43, ALogP 3.46, HBA 4, HBD 1, PSA 68.74, QED 0.78
Compound (SMILES): CN(C)CCOC(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: XNALYUYQYCPCGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN1C[C@@H]2CN(C(=O)C(Cc3ccccc3)c3ccccc3)C[C@@H]2C1
InChIKey: SPYKXMZHFPJXHE-WCRBZPEASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.03, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COCCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: ZCODGLQHFMLQPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.8, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: IUSILDXGJIMQTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 3.76, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): CN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: YLVHRGJOOKKDCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: KXSDMGBKEOZRMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)N1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: MRMHKPMMJUGFOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 350.51, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCN(C)CCN1C(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: KXJXNZBOUCKKFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CC[C@H]2CCCN2CC1
InChIKey: OYMVBNKBLLTUNF-ZMFCMNQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.49, ALogP 3.71, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCCNCC1
InChIKey: PKDSUOPRWXGATL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CN1CCN(C(=O)[C@H](Oc2ccccc2)c2ccccc2)CC1
InChIKey: HAQRQSQIJNAAOJ-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.4, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CN1CCN(C(=O)[C@@H](Oc2ccccc2)c2ccccc2)CC1
InChIKey: HAQRQSQIJNAAOJ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccncc2)c2ccccc2)CC1
InChIKey: PQCLKSFSHAJVDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.41, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccnc2)c2ccccc2)CC1
InChIKey: SCKHVWXVIVMMFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.41, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCN(C(=O)[C@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1
InChIKey: AMEZAJPSLZEMQP-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 308.43, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C2(c3ccccc3)CC2c2ccccc2)CC1
InChIKey: MLIHDSVHTICHFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.44, ALogP 2.89, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C(C)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: LJIDRZZLRPOSJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 2.96, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)C(F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: AMEZAJPSLZEMQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.43, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: BHAGRCJVSXEBFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: WZLSGSRMPOEBMK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: HQTDMSVGXLSYNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCNCC1
InChIKey: GCBDZIKBQXLFFR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.44, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC1CN(C(=O)C(Cc2ccccc2)c2ccccc2)CCN1C
InChIKey: IGHVFLGMYLDPDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1C
InChIKey: ILZHSLITVGQLJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1(C)C
InChIKey: XESVBRHBHNFPBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.51, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): C[N+]1(C)CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: WTXRNRHQLRPDQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 2.93, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)C(c2ccccc2)C1
InChIKey: JREUVLWRFWPBLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1c1ccccc1
InChIKey: VOJGKZZBNQKTQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: JWTPVRZITWJWPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.52, ALogP 4.1, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCN2CCCCC2C1
InChIKey: KDGYKSGVNUMKPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.49, ALogP 3.71, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: SPZHBAMDUZGLIQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 2.69, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN(C)CCN(C)C(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: FWYJZMBOVMTFTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.03, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3[nH]ncc3c2)CCC(N)=O)C(C)C)no1
InChIKey: BXSPWNMFTXFZTB-DLQLBYIMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 675.72, ALogP 2.53, HBA 9, HBD 5, PSA 211.4, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cn3cccc(C)c3n2)CCC(N)=O)C(C)C)no1
InChIKey: SEJNFOSFYHJHLQ-VLBJTZDPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 689.75, ALogP 2.61, HBA 10, HBD 4, PSA 200.02, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cn3c(C)cccc3n2)CCC(N)=O)C(C)C)no1
InChIKey: TXDOHXDBDRTDGS-RDCCYBAYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 689.75, ALogP 2.61, HBA 10, HBD 4, PSA 200.02, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc(-c3ccncc3)no2)CCC(N)=O)C(C)C)no1
InChIKey: APSBVDUIYLQOTF-MWZKWAACSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 704.72, ALogP 2.1, HBA 12, HBD 4, PSA 234.53, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3ccccc3c2)CCC(N)=O)C(C)C)no1
InChIKey: HRGLXHJUVQEUTF-JRVBRTRKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 685.75, ALogP 3.81, HBA 8, HBD 4, PSA 182.72, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3cnccc3c2)CCC(N)=O)C(C)C)no1
InChIKey: QCGAVPFARRYPDN-VVVFKUNYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 686.74, ALogP 3.2, HBA 9, HBD 4, PSA 195.61, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cnc3ccccc3c2)CCC(N)=O)C(C)C)no1
InChIKey: INCDZLYBMGHITK-MWCLYWALSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 686.74, ALogP 3.2, HBA 9, HBD 4, PSA 195.61, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cccc3cnccc23)CCC(N)=O)C(C)C)no1
InChIKey: BSSCPPKFIJXSFO-WRPCQLPWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 686.74, ALogP 3.2, HBA 9, HBD 4, PSA 195.61, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccnc3ccccc23)CCC(N)=O)C(C)C)no1
InChIKey: ZWZVIAQVWZFRBG-QPQAHCDJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 686.74, ALogP 3.2, HBA 9, HBD 4, PSA 195.61, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cccc3ncccc23)CCC(N)=O)C(C)C)no1
InChIKey: PKPPYGXQWHCRHE-ODQVOIADSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 686.74, ALogP 3.2, HBA 9, HBD 4, PSA 195.61, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3ccccc3[nH]2)CCC(N)=O)C(C)C)no1
InChIKey: PQRAKZHCVWZICS-BUYAPOCTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 675.72, ALogP 2.53, HBA 9, HBD 5, PSA 211.4, QED 0.09
Compound (SMILES): C=C1C(=O)[C@]2(OC)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1O[C@H]24
InChIKey: PDRSLLCMBAJBJG-NXEQBSQSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human A431 cells after 30 mins by TRAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.51, ALogP 3.07, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)OC/C(C)=C\Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)ccc1O
InChIKey: OZHIKCIPCFAOPM-MZNNUVDVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibition of degranulated rat neutrophils beta-glucuronidase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.55, ALogP 5.16, HBA 8, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ONJSIGPCPAOGNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.6, ALogP 1.44, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WGLLEJISTFRVBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.56, ALogP 1.59, HBA 11, HBD 2, PSA 149.11, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCS(=O)(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NYHQXLSMSMLVGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.53, ALogP 1.2, HBA 11, HBD 2, PSA 149.11, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: CGJYZCCLUUIRAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 3.56, HBA 8, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: AXVUBWYMDBEDQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.55, ALogP 2.97, HBA 10, HBD 2, PSA 145.87, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KPKRMMWVCSAMKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.47, ALogP 2.57, HBA 9, HBD 2, PSA 114.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XDLCZYNDGPSHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.96, HBA 9, HBD 2, PSA 114.97, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: OIPZJHZMJMKKBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.47, ALogP 1.8, HBA 10, HBD 2, PSA 124.2, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: PLZWKQZPZPLCFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 1.93, HBA 10, HBD 3, PSA 135.2, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NOEYFOUOAVCIAX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 1.79, HBA 10, HBD 3, PSA 135.2, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KEDQOULNSHVTKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.48, ALogP 1.38, HBA 10, HBD 3, PSA 127, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: QIBHHZDVUBRFRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.51, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.61
Compound (SMILES): COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc(N)n3)c2)CC1
InChIKey: AXHJCTAXCZSLFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.52, ALogP 1.86, HBA 11, HBD 2, PSA 144.51, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WNLWNUNVLRWGBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.56, ALogP 1.77, HBA 10, HBD 2, PSA 138.52, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRFWIMBKAYHJFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 0.9, HBA 11, HBD 2, PSA 155.59, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UZUPOMTXPRNVLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.59, ALogP 1.98, HBA 11, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IMXXTFKFHMPFMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.59, ALogP 2.19, HBA 10, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1
InChIKey: IFEHHBCJSIHKDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: FPDKFSHCGOROGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.78, ALogP 2.62, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: VBYCMVGPGAGETD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.23, ALogP 2.73, HBA 8, HBD 2, PSA 111.73, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: SZCHCSAKGOOKBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.28, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DYLZJJGYKQIVGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 1.98, HBA 9, HBD 2, PSA 120.96, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: JJRKQAAMIWSSRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.36, ALogP 1.46, HBA 9, HBD 3, PSA 131.96, QED 0.63
Compound (SMILES): COCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DLFVITASTHEQDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 2.12, HBA 9, HBD 2, PSA 120.96, QED 0.69
Compound (SMILES): COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JRWLTKDVIINVLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 1.71, HBA 10, HBD 3, PSA 132.99, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UMNVNHUOVNNHPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 1.81, HBA 10, HBD 2, PSA 124.2, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IFIUXKIVTAKIHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 2.78, HBA 9, HBD 2, PSA 120.96, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc(N3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: HJMSDMFCCDZFIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.48, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LJLOTRKTBODGRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.45, ALogP 3.34, HBA 9, HBD 2, PSA 124.62, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KRSNHRXVUCZIHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.37, HBA 10, HBD 2, PSA 129.55, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LOXQLWVHDSHBPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.18, HBA 9, HBD 2, PSA 114.97, QED 0.67
Compound (SMILES): Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: HARJKCVVWJVELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.35, ALogP 3.19, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1
InChIKey: CNVZEXBATVQXBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.33, ALogP 3.76, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2[nH]cnc2n1
InChIKey: HMCXLHKQRBBRRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3[nH]ccc23)c2[nH]cnc2n1
InChIKey: OBMONDJKDAOWHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 341.38, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc3nc[nH]c23)cn1
InChIKey: YXRVSHHKBCULEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.36, ALogP 2.87, HBA 7, HBD 2, PSA 101.5, QED 0.59
Compound (SMILES): c1cnc(Nc2cccc3n[nH]cc23)c(-c2ncnc3nc[nH]c23)c1
InChIKey: OSWNLJFEDVBKFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.34, ALogP 3.03, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1
InChIKey: UFWMPADLCCNCKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 319.33, ALogP 2.56, HBA 7, HBD 2, PSA 101.5, QED 0.6
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2c[nH]nc2n1
InChIKey: XWEIMGLXKNLZSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1cc(-c2cccnc2Oc2cccc3[nH]ccc23)nc(N)n1
InChIKey: MMIJETCSDONNGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.7, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: OZMJSHHWBZKOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 2, HBA 8, HBD 1, PSA 102.94, QED 0.78
Compound (SMILES): Cc1cc(-c2cccnc2Nc2cccc(O)c2)nc(N)n1
InChIKey: BOTIAYBHKRBVMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZHLGCXHMAAIMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.35, ALogP 2.58, HBA 7, HBD 2, PSA 98.84, QED 0.76
Compound (SMILES): COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1
InChIKey: TVSHFFVDNISOGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2cccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: WYWUAOZMZICRIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZTODRPDFEHQEID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: QMMDEPVOHKKXOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: HQPMEVMEMPHSDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 2.97, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: ITUBWSOGJQVWCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.32, ALogP 2.27, HBA 7, HBD 3, PSA 109.84, QED 0.68
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: YCLSLKKTHSFLGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1
InChIKey: LRGCXHCITUNWDC-YKSBVNFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 481.55, ALogP 1.45, HBA 10, HBD 1, PSA 99.97, QED 0.51
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1
InChIKey: OPFCNFCPNQBDKS-KNQAVFIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 494.55, ALogP 1.01, HBA 10, HBD 2, PSA 119.84, QED 0.47
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1
InChIKey: LRGCXHCITUNWDC-RDPSFJRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 481.55, ALogP 1.45, HBA 10, HBD 1, PSA 99.97, QED 0.51
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1
InChIKey: OPFCNFCPNQBDKS-DENIHFKCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 494.55, ALogP 1.01, HBA 10, HBD 2, PSA 119.84, QED 0.47
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: SEYRFRYGJGGXBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.52, ALogP 2.29, HBA 8, HBD 1, PSA 92.41, QED 0.62
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: VQECILSOQQFMKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
InChIKey: JYJKOWWSKTWAJA-RTWAWAEBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of NXL-101-resistant Staphylococcus aureus DNA gyrase D83N mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.51, ALogP 2.24, HBA 8, HBD 1, PSA 92.41, QED 0.6
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1
InChIKey: KCQSATGYEXNLEM-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1
InChIKey: KCQSATGYEXNLEM-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1
InChIKey: JYJKOWWSKTWAJA-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 463.51, ALogP 2.24, HBA 8, HBD 1, PSA 92.41, QED 0.6
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1
InChIKey: ZGGXASXXNNQBCO-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 469.52, ALogP 1.77, HBA 9, HBD 1, PSA 90.74, QED 0.56
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1
InChIKey: WZGHQXPSFVVVAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 5.71, HBA 4, HBD 2, PSA 81.42, QED 0.4
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2cc(C(N)=O)c(C)o2)c1
InChIKey: ZRWATMMQLRTUBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 316.36, ALogP 3.24, HBA 4, HBD 2, PSA 94.56, QED 0.8
Compound (SMILES): Cc1oc(-c2cccc(OC(=O)NC3CCCCC3)c2)cc1C(N)=O
InChIKey: WKJYERYYVJOQBD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.4, ALogP 3.78, HBA 4, HBD 2, PSA 94.56, QED 0.88
Compound (SMILES): Cc1oc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)cc1C(N)=O
InChIKey: BGVKGSQKNCQLDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.51, ALogP 5.25, HBA 4, HBD 2, PSA 94.56, QED 0.44
Compound (SMILES): COc1cccc(-c2c(C(=O)NCCCCCc3ccccc3)cc(C)n2Cc2ccccc2)c1
InChIKey: LKHMXOBDZOQYBP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.63, ALogP 6.66, HBA 3, HBD 1, PSA 43.26, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C(=O)NCCCCCCc3ccccc3)cc(C)n2Cc2ccccc2)c1
InChIKey: AZBKOULXEDLEOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 480.65, ALogP 7.05, HBA 3, HBD 1, PSA 43.26, QED 0.22
Compound (SMILES): Cc1cc(C(=O)NCCCCCCc2ccccc2)c(-c2cccc(OC(=O)NC3CCCCC3)c2)n1Cc1ccccc1
InChIKey: WJJKZVJHHQZHNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 591.8, ALogP 8.47, HBA 4, HBD 2, PSA 72.36, QED 0.15