lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O.Cl
InChIKey: BOYASMFQZGSUQJ-RQBPZYBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.58, ALogP 2.75, HBA 4, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(C(C)c2cccc3ccccc23)C1=O.Cl
InChIKey: TXDIADSHECYWQE-WUTIGZQISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 500.64, ALogP 4.42, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
InChIKey: PNJRQMGMROTWQX-OWEKSZQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.64, ALogP 4.17, HBA 4, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIKey: PQJFVYVHOIOJEX-OGZMHEHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.64, ALogP 3.87, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: BXIWKBWJRKXQTA-RIAYWLAYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 595.54, ALogP 4.63, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: RDZYMACFEJTPOY-QDMMYLPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 615.53, ALogP 4.9, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: QBGRYKLTKRKXQV-GYUFFBBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: JOONUKBNTJXHQT-GYUFFBBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: ZNEDXNJVZVHOKQ-GYUFFBBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: DPMXDKUIEMIVNP-YMZODZAASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 629.56, ALogP 5.21, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C
InChIKey: KOQVGOKQWDKPML-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 3.14, HBA 7, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2C-adrenoceptor expressed in MDCK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)cc1
InChIKey: SXXCEOGXMKLJOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.47, ALogP 4.13, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)cc1
InChIKey: VVNKNQZHNJHUFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.45, ALogP 4, HBA 3, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DLEGHEGQLWIBRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.89, ALogP 4.78, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: KBSLYWMFANXFDE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 467.44, ALogP 5.14, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DXNGQGZRRCPLBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 483.44, ALogP 5.02, HBA 3, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: YUQHAPORHJUVJU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.46, ALogP 5.07, HBA 3, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DIOCXRBFLNWCKW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 467.44, ALogP 5.14, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCC(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: PPQDSAGNDCPAIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.46, ALogP 5.07, HBA 3, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: YPCLJLWBBYQUJU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.88, ALogP 5.8, HBA 2, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: MAVSTVPJZUJWHG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.33, ALogP 5.43, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)ccc1Cl
InChIKey: QTCKCQQKKOTXBJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 447.91, ALogP 5.09, HBA 2, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: NGOKAMMBGDZCLJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.33, ALogP 5.43, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XEBPYVYDFYNHAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.45, ALogP 4.88, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O)ccc3F)CC2)C1
InChIKey: BNNOXUHHLZHEKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 481.45, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: AUIPYQUAOVXXPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 481.9, ALogP 5.4, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4ncccc34)CC2)C1
InChIKey: XKWYEBRENWAKQW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.51, ALogP 5.29, HBA 4, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4[nH]cnc34)CC2)C1
InChIKey: DEGVDZROHGNGIT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.48, ALogP 4.62, HBA 4, HBD 2, PSA 90.56, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)cn1
InChIKey: RSLYDLGWAOOXOL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.46, ALogP 3.84, HBA 5, HBD 1, PSA 87.66, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)no1
InChIKey: SSGWHCIZUQKWRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 452.43, ALogP 4.04, HBA 5, HBD 1, PSA 87.91, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1
InChIKey: ZKOGFOSBZNGZPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.47, ALogP 4.61, HBA 5, HBD 1, PSA 87.91, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: LIKJUZNZLOUWIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.45, ALogP 4.65, HBA 4, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: IZBDMFFHSQLDDQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.42, ALogP 4.34, HBA 4, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCOC3)CC2)C1
InChIKey: LPUPTEXTLYVCLC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 441.45, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIKey: QUQUGNOHPPAVRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.48, ALogP 3.86, HBA 4, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIKey: KYPNCYURWUZPAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.51, ALogP 5.01, HBA 3, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCC(O)CC3)CC2)C1
InChIKey: CSXYJKLZTLIWLY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 469.5, ALogP 3.98, HBA 4, HBD 2, PSA 82.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F)(F)F)CC3)CC2)C1
InChIKey: MGJLUYLLQBNPGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 479.42, ALogP 4.77, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CC3(F)F)CC2)C1
InChIKey: AERCRGJRLDFMTN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.4, ALogP 4.09, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC1CC1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: PNHSOZBQFDQOOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.45, ALogP 4.09, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(CC1CC1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: YHBYZPDUIDSJKL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.45, ALogP 4.23, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: NYRLKWGAKARKIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.47, ALogP 4.48, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCC(CC)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: AZHHQCIHKGARBT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 441.49, ALogP 4.87, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: MISZTPRYLXZBCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 427.47, ALogP 4.62, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(CCc1cccc(O)c1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: QHHSOTCAOZUTOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.51, ALogP 4.77, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: OOTLBIRBZZTHQA-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 606.81, ALogP 4.57, HBA 10, HBD 2, PSA 139.96, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: QCQWCUMFGJQXIM-UOLLFOIHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 959.21, ALogP 4.29, HBA 18, HBD 4, PSA 245.78, QED 0.11
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)OC[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UECLGFUOBJOZRT-PIOAYZOASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.65, ALogP 4.94, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1
InChIKey: AUKNZSATOILHNI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.66, ALogP 4.57, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)ccn1
InChIKey: CSHNEQFLMBVIPC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.67, ALogP 5.26, HBA 6, HBD 1, PSA 65.7, QED 0.51
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)CC2)ccn1
InChIKey: PWJAOGFKLATTAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.67, ALogP 6.28, HBA 6, HBD 1, PSA 65.7, QED 0.36
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5cccnc54)CC3)CC2)ccn1
InChIKey: PFMVLMOJJHQYJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.66, ALogP 4.66, HBA 7, HBD 1, PSA 78.59, QED 0.54
Compound (SMILES): Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: UADYGGCZODNWRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.67, ALogP 2.93, HBA 9, HBD 1, PSA 96.41, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: CTGSDVZVJSPCBE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.65, ALogP 2.57, HBA 9, HBD 1, PSA 113.48, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1
InChIKey: ROIWDPBJIDVJNS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.06, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: WXNHTAGZWUGZCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.41, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2
InChIKey: PTPOPPWALKSUMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: BMWUIIPULBWCPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIKey: NVORSIAIADQRIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.61, ALogP 2.89, HBA 6, HBD 2, PSA 77.73, QED 0.72
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: STNAHDQLZLCSLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.59, ALogP 3.02, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: WAEWFNQGFKVNEU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.6, ALogP 2.89, HBA 6, HBD 1, PSA 89.49, QED 0.73
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1
InChIKey: BYPZYWWDUSSBJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 2.97, HBA 5, HBD 1, PSA 65.7, QED 0.8
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIKey: MLBBOYBRPZGZGW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.55, ALogP 3.11, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5cccnc5C4)CC3)CC2)ccn1
InChIKey: UCIYVMWYWYHGNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.55, ALogP 2.37, HBA 6, HBD 1, PSA 78.59, QED 0.79
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: VBAGFAWQNDYXGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.68, ALogP 3.55, HBA 6, HBD 1, PSA 70.63, QED 0.57
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIKey: NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.66, ALogP 4.64, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: CCSIEQWILAQNOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 542.68, ALogP 4.81, HBA 8, HBD 2, PSA 91.07, QED 0.28
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2occc(=O)c12
InChIKey: TZWXGPOBAFCOHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.26
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PQVCLIWXIHZOHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: OXTPOGAMUKLJIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 574.73, ALogP 6, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PDCBHYYTMYMYBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PGHRDQIVQWNEGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NYSKQVVKHYVKTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: JBVVLTRVHVGZEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: MDVLYACOLMKYAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DAQOTHBGIZARGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NHRHUIFWROFHGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DDOHQRNJXWAFAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LESFBJPJZADQHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 644.86, ALogP 7.95, HBA 7, HBD 1, PSA 70.84, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: VBAJECZQEAYMJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 618.78, ALogP 6.48, HBA 8, HBD 2, PSA 91.07, QED 0.16
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: JBXYRSPJNIZSAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 632.8, ALogP 6.78, HBA 8, HBD 1, PSA 80.07, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: RQWXJZZQVBAPHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 616.81, ALogP 7.08, HBA 7, HBD 1, PSA 70.84, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: FYFPJPCNMIMCSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 632.8, ALogP 6.78, HBA 8, HBD 1, PSA 80.07, QED 0.15
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: SLPHCZJNVLGGEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 617.79, ALogP 6.36, HBA 8, HBD 2, PSA 96.86, QED 0.13
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: HZYJRKKNDYPBCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 645.85, ALogP 6.84, HBA 8, HBD 1, PSA 74.08, QED 0.15
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: KODPQYQIVAWQBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 637.22, ALogP 7.43, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LPFUNCKTPHEEPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 647.78, ALogP 6.68, HBA 9, HBD 1, PSA 113.98, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1
InChIKey: CGQHLWDWBCMNQL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) after 30 mins by fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.41, ALogP 2.37, HBA 8, HBD 3, PSA 151.11, QED 0.33
Compound (SMILES): CN(c1cccc(-c2cccc(O)c2)c1)S(=O)(=O)c1cccc(O)c1
InChIKey: CJDUVKSVPAJUGB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(c1cccc(-c2cccc(O)c2)c1)S(=O)(=O)c1ccc(F)c(O)c1
InChIKey: IHWGKAPGEIXWAJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.41, ALogP 3.73, HBA 4, HBD 2, PSA 77.84, QED 0.73
Compound (SMILES): CN(c1cccc(O)c1)S(=O)(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: RQRVWLDFSXDEPX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)S(=O)(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: KIOHYPYDGDIUEP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 369.44, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.72
Compound (SMILES): CN(c1ccc(-c2cccc(O)c2)cc1)S(=O)(=O)c1cccc(O)c1
InChIKey: XAUKOQDTIZJUFD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(c1cccc(O)c1)S(=O)(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: ROQZUUAYDVZNHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YNFZOBCSHAKXPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 511.41, ALogP 5.5, HBA 7, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Oc1ccccc1
InChIKey: ARJDJIBUVUCWLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.46, ALogP 6.55, HBA 7, HBD 1, PSA 85.17, QED 0.26
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIKey: ZNUUCWGFYUPEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 549.51, ALogP 6.45, HBA 6, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JSIOAJBHLWGADL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 19.47 nM (pChEMBL 7.710000038146973)
Descriptors: MW 523.47, ALogP 6.06, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): O=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: ZGMMGSCAIDATIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 563.53, ALogP 6.84, HBA 6, HBD 1, PSA 75.94, QED 0.28
Compound (SMILES): CC(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NZWOCSBGLXYKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.47, ALogP 5.92, HBA 6, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1
InChIKey: XCAAVBMCEMDRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 535.48, ALogP 6.06, HBA 6, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): CC(C)CCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OQJKJEJGASFVMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 537.5, ALogP 6.31, HBA 6, HBD 1, PSA 75.94, QED 0.3