lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIKey: HRMDEJZIVWLYCR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.33, ALogP 3.29, HBA 5, HBD 2, PSA 93.5, QED 0.63
Compound (SMILES): CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIKey: BBLFMTCZYCXMQX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 2, PSA 93.5, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1
InChIKey: RMFCRRKPCHWVRO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 2, PSA 93.5, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: OBEOZMSRMXLBRS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.4, ALogP 4.47, HBA 5, HBD 2, PSA 93.5, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: VSFOJCIEYOEYDX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.37, ALogP 4.6, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)c1
InChIKey: XXNLUCTUXKALDL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.34, ALogP 3.07, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIKey: BFRWUCIWGKGCBL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.37, ALogP 3.46, HBA 5, HBD 1, PSA 84.71, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: DNBUQRJDGBTTEP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.39, ALogP 3.85, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: PDJJMGDWUYGJHS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 357.37, ALogP 2.69, HBA 6, HBD 1, PSA 93.94, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: WBUAHBNREGYOCI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: ZDSBHAQXBDRUGV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIKey: UKFSMOUUHNXJTM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.16, ALogP 3.62, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: CPHQFWZBQVNLCW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.37, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: FCFCKXRIIJSOQS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.37, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: CSZJMIWRCUIPRP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.35, ALogP 5.16, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: XESKVJLHQVMKDM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.4, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.39, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: XRLYOQUZFMGNLG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.35, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: INTVALPMLGGYMJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.42, ALogP 5.35, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: QIUSOZVVUNACMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.38, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: XNBIGDMMYPSJKD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.33, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: ZWJCADAIXONELP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.79, ALogP 5.21, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: PMBJDRDVGOODQQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.24, ALogP 5.32, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)O[C@H](C)CCCCCCC2
InChIKey: PIQRQWIURJQPNE-CYBMUJFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha ligand binding domain expressed in HEK293T cells
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.42, ALogP 3.98, HBA 6, HBD 0, PSA 78.9, QED 0.58
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCC2
InChIKey: WZVXGNPFGYVCOY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor ligand binding domain expressed in HEK293T cells
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.42, ALogP 3.98, HBA 6, HBD 0, PSA 78.9, QED 0.58
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2
InChIKey: YJVCOVKCTYVELW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor ligand binding domain expressed in HEK293T cells
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.45, ALogP 4.37, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
InChIKey: BCNKEBQQBXYCHE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: O86309
Assay: Inhibition of Mycobacterium smegmatis NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccc(C3CCCC3)cc2)C1=O
InChIKey: WULAWOWBKGPGCA-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: O86309
Assay: Inhibition of Mycobacterium smegmatis NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cccnc2)cc1
InChIKey: CHDSRMIDIQABTP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.58, ALogP 4.59, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
InChIKey: AGOYDEPGAOXOCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HYWCKSHSBGMFFR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: URDDZDCIBYBQCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HIPNUROOFUMNSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NRYURYQHEDZXCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.38, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NXJOSCHYVJGECZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: MUXDEPJZTGSJRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.86, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1
InChIKey: CYKFTVJFFDBXPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
InChIKey: QKTXEHDRNNYFGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.44, ALogP 3.78, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CC(C)(C)C
InChIKey: NJBNIWCMOWPAQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.44, ALogP 3.78, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CC(C)(C)C
InChIKey: NLVRAFZOIMAUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1Cl
InChIKey: GZDQVVAHFIVIHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.86, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1F
InChIKey: ZUWCDFFJCAABHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 335.4, ALogP 3.91, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS1754 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)cc(Cl)c1NC(=O)CC(C)(C)C
InChIKey: NLAQJDDYBPPBIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.89, ALogP 4.73, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COc1c(C(=O)Nc2nccs2)ccc(NC(=O)CC(C)(C)C)c1F
InChIKey: LNUKUKIGALSKPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C1CCc2c(Br)cccc21
InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.06, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HSJXVJRZFPZLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 181.15, ALogP 1.63, HBA 4, HBD 0, PSA 61.6, QED 0.49
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)CCC2
InChIKey: OZQPZHZGJWHZRU-XYOKQWHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: LBEKFAUAYVGHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 220.06, ALogP 2.36, HBA 3, HBD 1, PSA 52.32, QED 0.58
Compound (SMILES): C=CCNc1scnc1S(=O)(=O)c1ccccc1
InChIKey: QLQXZGSSALZPDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 280.37, ALogP 2.57, HBA 5, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(c1ccncc1)c1ccc(Cl)cc1
InChIKey: YMTFKKLFLLAFNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 217.66, ALogP 2.97, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCc2ncccc21
InChIKey: RKYPEHTYXRPKFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 209.25, ALogP 2.41, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ILKFSEKZOCZUAW-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 440.36, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1[N+](=O)[O-]
InChIKey: CRTRBRWOZKROSF-DHDCSXOGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.36, ALogP 3.72, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1
InChIKey: ULYXEPBWPBZBRQ-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 3.51, HBA 9, HBD 1, PSA 134.07, QED 0.32
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIKey: IJNPJRCNSKGAMS-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.37, ALogP 3.59, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZRKIDFSLYHMIMN-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.36, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N
InChIKey: XQBANWONVASVTD-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Cl)c1
InChIKey: JATLXGAUZPZTKI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.84, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: USOPBKQVIILZGG-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.8, ALogP 5.48, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Cl
InChIKey: UXTBLXFEAYTTKH-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.82, ALogP 4.34, HBA 6, HBD 1, PSA 88.42, QED 0.79
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1
InChIKey: VRTYZIVHXJQVBJ-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.29, ALogP 4.36, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br
InChIKey: PMEAQKGKOGFUOS-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.25, ALogP 5.59, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br
InChIKey: QBHKKRFRXYNYNA-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.27, ALogP 4.45, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1
InChIKey: CDGHAZKBGHJYNI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YALAXXLVXKLNJR-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.36, ALogP 5.85, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIKey: DTWGKFUSEYNFHI-DHDCSXOGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.36, ALogP 4.83, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: QMJFXNAGLVVTMO-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)cc1C(F)(F)F
InChIKey: CKVDHQAVOASGLY-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MSHURIRUBQBDCB-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1
InChIKey: VLADDWWLIPJKPO-MFOYZWKCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.99, HBA 6, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C#N)c1
InChIKey: HRGNUULTOYCKKF-IDUWFGFVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.38, ALogP 3.55, HBA 7, HBD 1, PSA 112.21, QED 0.81
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
InChIKey: CEHJREUZXNARDW-JAIQZWGSSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.43, ALogP 4.84, HBA 6, HBD 1, PSA 88.42, QED 0.63
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c2ccccc12
InChIKey: LHEAAXNLFNVCGK-NDENLUEZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.46, ALogP 4.75, HBA 7, HBD 1, PSA 90.93, QED 0.46
Compound (SMILES): Cc1cccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: XIHYKDLGZJGNNS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.4, HBA 4, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): CCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: KALILXOQOUAXBI-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: VWNCUXDSJPRQNU-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human P2Y12 expressed in astrocytoma cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(OC)c1.[Na+]
InChIKey: UVDQUKJEPREIOX-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 454.46, ALogP 3.05, HBA 8, HBD 3, PSA 145.02, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JHVHVHURZSEWBN-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.4, ALogP 3.17, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): CC1=CC(=O)C(C(C)C)=CC1=O
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 164.2, ALogP 1.67, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: FARGPDWBASZQBS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.35, ALogP 4.56, HBA 3, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(-c5ccccc5)cc4)ccc2c13
InChIKey: BRYQRJBYNBYHAH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.42, ALogP 5.92, HBA 3, HBD 0, PSA 62.45, QED 0.43
Compound (SMILES): COc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: MTVXIMCLUYDUHS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.35, ALogP 4.26, HBA 4, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LQPUNUIMIHGZEE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.4, ALogP 5.38, HBA 3, HBD 0, PSA 62.45, QED 0.63
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: UQVOXUZIGHRSOD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.42, ALogP 4.62, HBA 4, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): CCC(C)(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: HFPAJOBPOFBWTH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by ELISA
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.53, ALogP 6.3, HBA 3, HBD 0, PSA 53.22, QED 0.51
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(Br)cc4)ccc2c13
InChIKey: CUHJCLMNTIZWTC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.29, ALogP 5.37, HBA 3, HBD 0, PSA 53.22, QED 0.56
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: FNSJVQXUTIKAPS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human recombinant Bcl-2 after 30 mins by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.41, ALogP 4.19, HBA 4, HBD 1, PSA 79.24, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: YLXOHYYZBORDAJ-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.73
Compound (SMILES): CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-BSCZKGNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-SWJKATBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)OC(C)(C)C)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: OGJKCDKDZJMBOT-MINMQMFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 534.7, ALogP 4.13, HBA 7, HBD 2, PSA 80.26, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)OC(C)(C)C)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: OGJKCDKDZJMBOT-XMCDHTSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.7, ALogP 4.13, HBA 7, HBD 2, PSA 80.26, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ITGCFKQZXLLSPY-DFHLVPMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 574.76, ALogP 4.91, HBA 7, HBD 2, PSA 80.26, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ITGCFKQZXLLSPY-YVIDWFBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 574.76, ALogP 4.91, HBA 7, HBD 2, PSA 80.26, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DUNBUPMREGAXTH-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.3, ALogP 3.8, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(F)cc(F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WBOASFCKBZUSCG-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.39, ALogP 3.31, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WPEBHFBKRCKQPE-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 4.63, HBA 6, HBD 3, PSA 126.56, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Oc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IVOATEIGKYHDTK-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)c(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MCKJYYAMHDVPNB-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.42, ALogP 2.44, HBA 8, HBD 5, PSA 184.09, QED 0.17
Compound (SMILES): Cc1c(N)cccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LTMOSACQMZBZDT-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.45, ALogP 2.93, HBA 7, HBD 4, PSA 152.58, QED 0.29
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FZKKCSCTZRPZIE-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(O)nc(O)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GJMBLLXANUDGDH-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.48, ALogP 2.37, HBA 12, HBD 6, PSA 217.72, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: QAALSTRPFRCOGF-WJRMKIIVSA-J
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O.O
InChIKey: AHWOGMYVGNUCOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.49, ALogP 4.29, HBA 3, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): COc1cccc2c1CC(C(=O)N[C@H]1C[C@@H]1c1ccccc1)CC2
InChIKey: GWFJJCPRJHUFIT-QIONWKSUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 321.42, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1
InChIKey: XLYDBSIMZKYIRB-OCCSQVGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 279.3, ALogP 2.51, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nc2cc(NC(=O)N[C@H]3C[C@@H]3c3ccccc3)ccc2o1
InChIKey: HVLSJQKDRGRVML-CABCVRRESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.35, ALogP 3.81, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: TZFDVQWMLQOJIG-MSOLQXFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.11, HBA 2, HBD 2, PSA 44.37, QED 0.89