lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(SC)c1
InChIKey: OROHYTBQRCVQHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.5, ALogP 4.5, HBA 4, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: FDKBEZMUANVMMK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.37, ALogP 5.79, HBA 5, HBD 0, PSA 57.74, QED 0.48
Compound (SMILES): CC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
InChIKey: VLFJWWQCQZUSSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.89, ALogP 4.49, HBA 5, HBD 0, PSA 57.74, QED 0.79
Compound (SMILES): CC(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DHUKEKJJKQRFSO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.55, ALogP 3.76, HBA 7, HBD 2, PSA 105.59, QED 0.55
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Cl
InChIKey: ARFBKZGQYAEHAM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.85, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\O)c1
InChIKey: YQQDWRLQYHCVKI-RCCJQNJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 624.73, ALogP 4.93, HBA 7, HBD 4, PSA 123.49, QED 0.1
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1
InChIKey: VBJUCOJBBOEXIG-VFMGFIPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 680.84, ALogP 6.12, HBA 7, HBD 3, PSA 112.49, QED 0.1
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)N)c1
InChIKey: HENCXFZEUKJRBP-SLXSLGHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 610.75, ALogP 4.75, HBA 6, HBD 4, PSA 116.92, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(C(C)O)c2)c1
InChIKey: CCXLPKUGGVFGGS-AXHDALSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 631.72, ALogP 5.01, HBA 6, HBD 5, PSA 119.92, QED 0.13
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: WAGGNBKFZGGVPT-PDKDETCUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 658.75, ALogP 5.33, HBA 7, HBD 4, PSA 121.28, QED 0.1
Compound (SMILES): CCCCCCOc1c(C)cc(C(=O)CCN(C)C)cc1C
InChIKey: MGJLERSAIZIYCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.46, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN(C)C)c(C)c1
InChIKey: WCSRARMLRDKOED-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.46, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: QJFZBMOXZHRSFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 523.56, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Cc1ccccc1
InChIKey: RNVLEROEFHPZRN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 367.53, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: GDMSIYPFSHHIGS-UAUVTYKKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 604.68, ALogP 3.06, HBA 8, HBD 4, PSA 140.56, QED 0.13
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QXRYHWGTPQGAKD-TZUQGGKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 646.76, ALogP 4.01, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: MFMXHFAVJGPYPW-OYPBZZBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 666.75, ALogP 4.76, HBA 8, HBD 4, PSA 140.56, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: JETJWGUSWYCCER-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 677.76, ALogP 6.66, HBA 6, HBD 3, PSA 100.13, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-VQTJNVASSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: PQAOIUQONUIELV-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCCCCCOc1ccc2c(c1)OCC(CN(C)C)C2=O
InChIKey: IOTNKWHDDKNWCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PHEJGIHBLBFCLD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.47, ALogP 4.43, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UCEGXYYVNUOUTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N)ccc12)C(=O)O
InChIKey: ZTPDQAOEZMYSGR-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 3.02, HBA 5, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: PEOWGCZHIMSTFM-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.59, ALogP 4.65, HBA 6, HBD 3, PSA 121.8, QED 0.43
Compound (SMILES): NCC1CN(c2c(-c3ccsc3)cnc3[nH]ncc23)CCO1
InChIKey: UMBDBYNAFQJLCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.4, ALogP 1.85, HBA 6, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: JPIVNFSAQUANEQ-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.55, ALogP 3.58, HBA 5, HBD 4, PSA 124.6, QED 0.44
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(Cl)c1
InChIKey: VASQQZAFIQDBHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1
InChIKey: IXYPWFUDXMSOQR-UHFFFAOYSA-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 341.25, ALogP 5.42, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)O
InChIKey: FZRFPHHANFQJGM-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.62, ALogP 4.51, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): CC1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: ICZBTJKIVJMPIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(O)c1
InChIKey: MXCLECXWSGNJLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.38, ALogP 2.91, HBA 3, HBD 1, PSA 47.02, QED 0.9
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCOC3=O)ccc12)C(=O)O
InChIKey: NKGBFKCCSGHHPF-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.52, ALogP 3.4, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N)ccc12)C(=O)O
InChIKey: SMJNKVQJVSTDHQ-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.41, ALogP 2.56, HBA 5, HBD 3, PSA 122.63, QED 0.6
Compound (SMILES): N#Cc1cc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)ccc1F
InChIKey: HGYQVRAMBVYKQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 384.38, ALogP 3.21, HBA 3, HBD 0, PSA 50.58, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)CC2)cc1Cl
InChIKey: MPIBTYNANDLHBK-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.97, ALogP 5.63, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1
InChIKey: GNQOCBGVODGUEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.45, ALogP 2.85, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(N(C)C)CC2)cc1Cl
InChIKey: SOVZOZFLGBPRRF-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.06, ALogP 4.93, HBA 5, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
InChIKey: KSAKYDGQTISGJC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1Cl
InChIKey: KZDYMHNADLQGRA-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.03, ALogP 3.63, HBA 6, HBD 0, PSA 78, QED 0.52
Compound (SMILES): OCCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCIYQUVOTASHRS-IPEYFGQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.49, ALogP 6.17, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-DENIHFKCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-KNQAVFIVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-CTNGQTDRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: LTGBWAXSDFOJNJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.33, ALogP 3.39, HBA 3, HBD 1, PSA 70.03, QED 0.45
Compound (SMILES): CC(C)CCN(CCC(C)C)c1cc(C(=O)O)n[nH]1
InChIKey: GPNCYCRENCHIDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): O=C(O)c1cc(N(Cc2cccc(F)c2)Cc2cccc(F)c2)[nH]n1
InChIKey: RSYKDSYEZBWUIA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.33, ALogP 3.59, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl
InChIKey: GZRAEWKMFPWXNW-UHFFFAOYSA-N
Target: Chloride channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51788
Assay: Binding Assay: CLC-2 activity using cell-free assays, e.g., binding assays; with purified enzymes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: JJRCKNMPBGKXPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.39, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): c1ccc2nc(COc3ccc(-c4oncc4-c4ccncc4)cc3)ccc2c1
InChIKey: GNDVGAFSWHFOOB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 379.42, ALogP 5.53, HBA 5, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1
InChIKey: RLCPFNGRZDFWIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1
InChIKey: ZMKCAJWGTIMPTC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.45, ALogP 4.67, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cn4ccccc4n3)cc2)n1
InChIKey: SZSYBSJMCBCOQS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.793 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.44, ALogP 4.38, HBA 6, HBD 0, PSA 57.24, QED 0.45
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: UYBJISPAOAQTKQ-CIMCPGRJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.6, ALogP 4.99, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIKey: UIPOPMDKEBFUAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 644.74, ALogP 4.98, HBA 6, HBD 0, PSA 82.63, QED 0.4
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: YVDVBWLBMITMCA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.43, ALogP 4.52, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: DCYOCDAONNWUEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 356.49, ALogP 3.98, HBA 4, HBD 1, PSA 54.86, QED 0.65
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CYZDIVSPGGJBHB-FDWPCWODSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.79, ALogP 9.07, HBA 1, HBD 2, PSA 53.09, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(C2=NCCS2)cc1
InChIKey: ONKGFTKATAWWAA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 290.39, ALogP 3.21, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2CCCC2)c(=O)[nH]c1=O
InChIKey: KQNYTTKONBZUQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.47, ALogP 4.09, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 papain-like protease (1564 to 1878 residues) expressed in Escherichia coli Rosetta (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence based multimode plate reader method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1
InChIKey: CIUYCGPZIOUMNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.49, ALogP 3.86, HBA 4, HBD 1, PSA 71.93, QED 0.61
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccccc1-c1csnn1
InChIKey: INIHOCXWIPKOBV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: ANVDAXBIMHWBRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.48, ALogP 3.84, HBA 4, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CCC2)c(=O)[nH]c1=O
InChIKey: HNBUBHNAEUQCKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.42, ALogP 2.75, HBA 4, HBD 1, PSA 71.93, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1
InChIKey: ULZRRGUANDXXBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 354.45, ALogP 3.31, HBA 4, HBD 1, PSA 71.93, QED 0.84
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCC2)c1
InChIKey: MTQIAHBNVQEGQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.47, ALogP 4.26, HBA 4, HBD 1, PSA 64.09, QED 0.87
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C
InChIKey: DJRBZWVBECJRTM-DCJUPOQYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.59, ALogP 5.89, HBA 4, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCCCC2)c(=O)[nH]c1=O
InChIKey: SXLDXWBXXBRZSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.47, ALogP 4.09, HBA 4, HBD 1, PSA 64.09, QED 0.88
Compound (SMILES): CCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PVSIQQPPTJUREU-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 357.45, ALogP 4.91, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cn1cc(-c2nc(N)ncc2I)c2ccccc21
InChIKey: UBGVTDYQKHFKNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.16, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NC)n2)nc1C
InChIKey: SSLMNELCJZXBFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.43, ALogP 2.6, HBA 6, HBD 1, PSA 63.42, QED 0.88
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C)c2)c1
InChIKey: IDZDKMNEPBYXQX-FNORWQNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)n(C)c1C
InChIKey: BVDPSUAZHYUEMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.5, ALogP 2.5, HBA 8, HBD 1, PSA 79, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: JAMYXPZLLQFXDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG activation expressed in CHO cells by rubidium efflux assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.38, ALogP 5.83, HBA 3, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(/C=C/C)c2)c1
InChIKey: MHZPQXNOHIORFI-GQCTYLIASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.34, ALogP 4.53, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CCc1sc(CCc2cc(N3CCOCC3)cc(NC(C)c3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: AZGZXUZMWKHDDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 572.18, ALogP 6.81, HBA 8, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): O=C(NCc1ccc(O)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GAHRODNBDYESRP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.94, ALogP 5.38, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C2CCCC2)C2CC2)cc1
InChIKey: XLVXILUFDUMZFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 5.4, HBA 3, HBD 0, PSA 45.55, QED 0.52
Compound (SMILES): CN(CCC(=O)N1CCCC1)C(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: OJUHZLSHXORFTJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.6, ALogP 4.57, HBA 4, HBD 0, PSA 48.79, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: UTKYXGXWEJOOHR-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)CC(C)(C)C
InChIKey: JZFTULYYOXZLRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.58, ALogP 5.73, HBA 3, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)ncn34)CC2)cc1
InChIKey: FDBKWBKBMRKPJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2ccccc12
InChIKey: NZBNSOUKYOEUFA-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.86, ALogP 3.47, HBA 3, HBD 2, PSA 81.99, QED 0.63
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCOC(C(=O)N2CCCC2)C1
InChIKey: QIMWBZROQBNRAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.61, ALogP 3.95, HBA 5, HBD 0, PSA 58.02, QED 0.57
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: AVXNZTZDFIBZSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 567.06, ALogP 7.05, HBA 4, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
InChIKey: UJBBWPQMJVUYPP-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.48, ALogP 2.01, HBA 5, HBD 2, PSA 99.81, QED 0.75
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)cc4)CC3)n2c(C)n1
InChIKey: AQHZNVAMLJSYRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.9, ALogP 3.63, HBA 5, HBD 0, PSA 36.67, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UYBVBIGUZFLJFY-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.29, ALogP -0.75, HBA 8, HBD 4, PSA 129.07, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIKey: SWXKLXXVFMYMDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.43, ALogP 5.68, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-JTSKRJEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: FXLKAGSPCQYANT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 5.16, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c3cccnc3c2n(CCC)c1=O
InChIKey: RAUCYLZBLWPEFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(C)S2(=O)=O
InChIKey: WTJRFDFYOQEAAP-BHWOZTKKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 459.61, ALogP 4.49, HBA 6, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O
InChIKey: NCWCOECPJGISBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 457.59, ALogP 4.39, HBA 6, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)c1
InChIKey: PBXJKVHTYJCPRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.89, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]
InChIKey: ODLGHDZATGHICB-MSZWFKHVSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2CCc2ccccc21
InChIKey: DYANBEYXYZKCOS-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.46, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: GYDFTKNRHZMENP-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 349.48, ALogP 2.68, HBA 6, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: SMCLERNDEYAHHL-WJOQIKPCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 472.61, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: OLKRKRWLKISLQU-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.94, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: NNCTXKNNQUMOPC-RYORKLGYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.99, ALogP 5.24, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: AHLQCKHABUZUAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 4.03, HBA 9, HBD 2, PSA 126.93, QED 0.3
Compound (SMILES): CN1C(=O)Cc2cn(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c23
InChIKey: ZGXXRWFKEBLBBN-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 477.52, ALogP 3.18, HBA 5, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)cc1OCCO
InChIKey: NGLFQHOZSPQMIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DLWUSMZQUNJKSP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7