lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-RWMBFGLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](F)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SUZHUKDBNMKKTG-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 342.39, ALogP 0.78, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1CO)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ORLJIXKKPRVJKG-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.43, ALogP 0.19, HBA 5, HBD 2, PSA 96.67, QED 0.71
Compound (SMILES): COCCC(C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: QAOGQNRLWKYNAK-QVNUIZJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.37, ALogP 4.71, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3occc3c2)cn1
InChIKey: KHXAHSQUXZAHQC-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1
InChIKey: PTTYWIWCCUTHGV-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: XLYDLYFDZLEXIN-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki > 65 nM (pChEMBL 7.186999797821045)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: KVRFATCLIRGVFB-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: VXDULNMFVNRQBT-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FIPUMARXDVGACY-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCSC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DGUVLSDWTAPDEH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.44, ALogP 0.74, HBA 5, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DWTUXLZZVOILRG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCC(=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FDFFNTNCNATPDX-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.41, ALogP 0.4, HBA 5, HBD 1, PSA 93.51, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XALSBOYXAPDLFK-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.4, ALogP 0.07, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: ZAIHNYNYKNVXOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 416.49, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: QNZBVIYOTZMPOA-RMKNXTFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki = 4342 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.39, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2cccc3[nH]ccc23)cn1
InChIKey: CIXAFKHKIKPJAF-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki > 51 nM (pChEMBL 7.291999816894531)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3cc[nH]c3c2)cn1
InChIKey: IIYJKDRXCXLZDR-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccccc2)cn1
InChIKey: OODPDBZXZQDRMJ-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1
InChIKey: PRASMQLZOLEZGH-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3sccc3c2)cn1
InChIKey: GONGSLGOCPNPSS-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WPBFUFSZAPUNPD-LTYLLROCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FXSPYKUYSUZEFV-LCYFZASWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XFYFZIUMRTWCIL-INUMRJPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 567.65, ALogP 2.05, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: NSHBZQRESYODEB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.51, ALogP -0.69, HBA 6, HBD 1, PSA 113.82, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIKey: GULFOOMFOLZGEA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.48, ALogP 0.51, HBA 6, HBD 1, PSA 105.98, QED 0.68
Compound (SMILES): CC(C)(CC(=O)N1CCCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VTDRHIJOQBZZOM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.45, ALogP 1.61, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1C2CCC1CC2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XVFSIVKBGYSYKS-PPWQZUPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 350.44, ALogP 1.36, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: BCTGWINDWUUVQL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: GNAMIGXXUZCPQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(CCc2ccc(F)cc2F)cc1
InChIKey: NFZVIQPFHKWWOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 358.41, ALogP 4.58, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: CJGYRCCRCWSGRT-VMPITWQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1
InChIKey: CJYNZADQWSGLAG-QPJJXVBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)cc1
InChIKey: UZLABACTMPVNHT-DAFODLJHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki = 7919 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): CC(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: DNEMIAXANLHOHH-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki > 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: HNQJXORKLNZIFI-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: XXPIPRYYDWMLIM-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2cccc3[nH]ccc23)cn1
InChIKey: HKBXSDZHLWXIDN-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cn1
InChIKey: FSBKKFGQSCIUHX-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CC(C)(CC(=O)NC1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VRUYSUVZZKKTLS-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.43, ALogP 1.27, HBA 4, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): CC(C)(CC(=O)Nc1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UBDLOLAVKCYEGN-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.39, ALogP 1.24, HBA 5, HBD 2, PSA 98.12, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: SNWIPCLNWCCNCJ-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.42, ALogP 1.25, HBA 6, HBD 2, PSA 107.35, QED 0.74
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1
InChIKey: JNIIGOXKPNCTTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)cc2)CC1
InChIKey: WSGHPGAVEJYWCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1
InChIKey: MNJJBVNCZHNWCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 608.55, ALogP 5.5, HBA 8, HBD 2, PSA 108.86, QED 0.26
Compound (SMILES): C[C@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-MOEXGYKKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells
Measurement: Ki = 8252 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2681 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1
InChIKey: UYSJVSDAZQUFEH-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 305.38, ALogP 3.39, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3sccc3c2)cn1
InChIKey: PBHJNCFSKUFXJI-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 321.45, ALogP 3.86, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: ITIAUUGMGIVTSE-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: GFMDHQIKVJNHNJ-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: NVAIDUCTTKMBKT-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.39, ALogP 4.14, HBA 3, HBD 1, PSA 35.16, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCNc2ccn(O)c(=O)n2)cc1
InChIKey: QSURZHVKXQNDMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 367.39, ALogP -0.04, HBA 8, HBD 4, PSA 156.41, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn(O)c(=O)n2)cc1
InChIKey: RFVGTVBDVNJIPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.44, ALogP -0.32, HBA 8, HBD 4, PSA 156.41, QED 0.33
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)c2)CC1
InChIKey: BHIWBHXJQRREGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)c2)CC1
InChIKey: PHVRYQBXECZHNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1
InChIKey: FLOXVEVSESQZRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1
InChIKey: RNRCLARSVNONBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1Cl
InChIKey: CWSRXZGMHUIVTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)cn1
InChIKey: CIUHWQDJGXODPO-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)cn1
InChIKey: JHVKOOCZASOHSP-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): c1ccc(CNc2ccnc(N3CCCC3)n2)cc1
InChIKey: PGBNXXDXGXQQRQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 254.34, ALogP 2.69, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: PKTXFNWLILBNOJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): c1ccc(CNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: SPJWTUJGKPIRMF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 286.4, ALogP 2.64, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: RIUXJXNHHCERLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 283.38, ALogP 1.84, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
InChIKey: ZLEFMSDDPRCZDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.44, ALogP 0.74, HBA 8, HBD 4, PSA 156.41, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
InChIKey: CPYZPVGLLDAHCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 423.5, ALogP 0.46, HBA 8, HBD 4, PSA 156.41, QED 0.3
Compound (SMILES): COC(=O)CCCCCNc1ccn(O)c(=O)n1
InChIKey: BGVJFYPWEWEHMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 255.27, ALogP 0.63, HBA 7, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: LDWBOMUFSWMQIR-VQNDASPWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.12, ALogP 5.84, HBA 5, HBD 2, PSA 107.94, QED 0.18
Compound (SMILES): CC(C)(O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: UTPSWDIIQDVVTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.48, ALogP 7.14, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): C[C@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-KEJDIYNNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1
InChIKey: FRBJLBMEOUWTOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: WYYDKVUNYRLXHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: NXCRYXWTLYEUAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1F
InChIKey: FYHNYIIANJTURE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: UULFOUCELPTWQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.39, ALogP 3.51, HBA 6, HBD 1, PSA 112.68, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: XFIZGIIZTOASLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.54, ALogP 1.84, HBA 7, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CC1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: VAPRIZYIVOPQLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 282.39, ALogP 3.33, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCCC3)n2)cc1
InChIKey: MIALFBONYMMUFB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 268.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: QCZVHPUPIBZBLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 284.36, ALogP 1.97, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: LNJWYRWYXZPMBQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.43, ALogP 2.68, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CN1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: WUFOFZBXUSTQCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: JAXXPQUWOTTXGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.42, ALogP 3.37, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC1=CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MNXZAZYAHAQZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.82, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-BPNWFJGMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)cc2)CC1
InChIKey: NPSXOCPQKKCBFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)cc2)CC1
InChIKey: FIENVLBRUWEWDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIKey: QPSCCNWGOLMGKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: COFVSAVKXZLUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.87, ALogP 3.98, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)C(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: BRAWVUJRLDASDM-XGUBFFRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.44, ALogP 0.48, HBA 4, HBD 1, PSA 79.68, QED 0.81
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4F)CC3)cc2)CCOCC1
InChIKey: NHBOIMAIUCLQKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.53, ALogP 1.98, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HYKTXCHYRXFJMV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: XFCISDUWYSMJOU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): CCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AGVRSARENXIYBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMPTYBFGYDFLFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: MPEJTVDXBYIUJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: DANSMPOIRWMPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 298.41, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: CWAMDNKPRNQARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKAYCQXFILBHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSFJQYWMTFBTCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HAACFJPQNWDJLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 284.38, ALogP 2.1, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: KYFGVGNLKHYTLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HDMAMPJZZMETIV-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WNRYFPGBHSMMSQ-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WESSLVVPBLSCJX-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 from human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: NOXDIPWNQOTUAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.14, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: MRIRDTYIRGDISF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.16, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: DNTIPHKVCXUYRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.14, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.22