lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: UIXWOTURJRYVLU-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN(C)CCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DCUPDSTXISCXNY-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 667.9, ALogP 6.64, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCCN)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: IDCSZNWAMXYUBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 639.84, ALogP 6.04, HBA 9, HBD 3, PSA 147.67, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: SXCMGTOSYHFVGO-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 804, ALogP 5.95, HBA 12, HBD 2, PSA 152.58, QED 0.07
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12
InChIKey: JVIQXYQBYHGBQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Effect on blockade of Kv1.5 channel
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: FOMNYBUNFIUPHX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonism of OT-induced response at OT receptor in rat uterine strips
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CC=O)C1CC[C@@H]2O
InChIKey: MUIBEBOESLAUGZ-IHMSJTIWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.24, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SKEXCOMDSMNEFW-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIKey: JCUNURGXJBYRFK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482, ALogP 6.01, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TURWKCNNQKWOTA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 439.88, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PKKRQPPSMXAKFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.92, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC
InChIKey: GHQPLJWMCNPRIH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.99, ALogP 5.41, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: QTRVZMFRXOALDJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.87, ALogP 2.84, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccccc1)N1CCCC1
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 231.34, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: BQLSUBYYRRZHRK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIKey: UMWZSZYWDMVROC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.95, ALogP 5.23, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OETCDAITXCDXIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.91, ALogP 3.83, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C
InChIKey: QAWQPXUVEVTPDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.94, ALogP 4.62, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CO/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-QXDPCNRKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): CO/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-IUQAPEEWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-BMYYSNIYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CO)C1CC[C@@H]2O
InChIKey: KPTQFNUKAKVGSS-JFBBCUFTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 > 641 nM (pChEMBL 6.192999839782715)
Descriptors: MW 306.45, ALogP 2.64, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)C1CC[C@@H]2O
InChIKey: IRNLFVXNWANNEL-JFBBCUFTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-ALTMMPCJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Effect on blockade of Kv1.5 channel
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ALBGZISYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1
InChIKey: REHZPUBHLVXFPB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 775.95, ALogP 5.71, HBA 11, HBD 2, PSA 160.42, QED 0.08
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: JJHXVSSJRMTBMC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.89, ALogP 3.23, HBA 7, HBD 2, PSA 92.27, QED 0.57
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: DPNQFVJNRXPIOB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.34, ALogP 3.33, HBA 7, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: FKXXCQSSSCJHOZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.92, ALogP 4.38, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-MHZLTWQESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ITEIWMMRRYTVOC-XMMPIXPASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 653.83, ALogP 5.39, HBA 9, HBD 2, PSA 141.96, QED 0.15
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-YTTGMZPUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-VWLOTQADSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CCCC(C(=O)c1ccc(CO)cc1)N1CCCC1
InChIKey: FDCLNKXJEZCPEW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 261.36, ALogP 2.63, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: QIMSMVYRWNZWBL-GAKWCIEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C#CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: AJLAWJCSMROZRD-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1
InChIKey: LLIUIMCUXHPION-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Effect on blockade of Kv1.5 channel
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.42, ALogP 5.5, HBA 5, HBD 1, PSA 68.9, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CNS3(=O)=O)cc2)c2ccccc2n1
InChIKey: IGMJBXNPPIZSAX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.47, ALogP 1.65, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(CC3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: BZIUKEPVFXHVPZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.52, ALogP 2.97, HBA 6, HBD 2, PSA 105.59, QED 0.45
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: DLPSDPPZXRJQOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.76, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: ISEHGRGNSOYPTL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.81, ALogP 4.3, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
InChIKey: PXBVPDIMCOILPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.39, ALogP 3.25, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: JHHLVVDASBMHIL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 441.51, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYYFMZJTKZIRQM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(O)c(O)c1)N1CCCC1
InChIKey: KKTUFJIEHNEGDF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 263.34, ALogP 2.55, HBA 4, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: CNJHNAILYAGVJU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 427.48, ALogP 2.54, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(CCN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: OZLFXWYCUHTSQI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: XVLVIDNHSWHJBN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.51, ALogP 2.93, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: VUVLQWZOUOAKHY-UQQRSYNHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.51, ALogP 2.93, HBA 5, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha transfected in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.47, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 2a NS5B RNA polymerase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QEQBGMMNBYPMCR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.36, ALogP 3.35, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(Cl)c3ncccc3c21
InChIKey: GSMBZPFAFVMZKF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 259.74, ALogP 3.19, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cc21
InChIKey: OQVNJRQZIUNACE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PMPUMRAPFFYFRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-QGZVFWFLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX from transfected HEK293 cells
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ccncc3c21
InChIKey: WLQHTTMOCDZDRH-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2ccccc2c1
InChIKey: HECOADMZVNOEPY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.48, ALogP 5.52, HBA 3, HBD 1, PSA 29.85, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cnccc3c21
InChIKey: DBBQAOGBHMWNBA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIKey: CARSKLMPPXNAOS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.43, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
InChIKey: CHUOXAKJPAYADI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21
InChIKey: PPVXGVGCRLCSQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: XWFUGWXBKUSWFS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.45, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIKey: ARANAEFVKLANAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
InChIKey: XNMKUDNOJPRNBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPAR delta transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1Cl
InChIKey: DRERWZQTMBLMNH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.87, ALogP 5.02, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
InChIKey: OCWOUQYVSKKXRS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 315.42, ALogP 4.37, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LKPHCDSDJRIFEE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
InChIKey: ULUHBYVKNOUSDX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.4, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: DZULEPZTNHLZTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 286.2, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.78