lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](N)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: NUALMFMLNXDIHK-AZGAKELHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.52, ALogP 5.06, HBA 4, HBD 1, PSA 69.88, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: UINUKESLPATVPH-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 545.56, ALogP 5.23, HBA 4, HBD 1, PSA 69.88, QED 0.49
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: YXPCHDOWVWAKKP-AZGAKELHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from MC3R receptor in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 599.53, ALogP 5.94, HBA 4, HBD 1, PSA 69.88, QED 0.41
Compound (SMILES): CCN[C@@H](CC(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: AGENZPFZMBQUPS-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 577.57, ALogP 5.71, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): CCN(CC)[C@@H](CC(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XYHMIFWCJKCCQZ-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 605.63, ALogP 6.44, HBA 4, HBD 0, PSA 47.1, QED 0.3
Compound (SMILES): CC(C)C[C@H](NCCO)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: HAYIRZKTTMIXAL-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 593.57, ALogP 4.68, HBA 5, HBD 2, PSA 76.12, QED 0.4
Compound (SMILES): CC(C)C[C@H](NCCO)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: YNRLVFCAEWMMDT-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 643.58, ALogP 5.56, HBA 5, HBD 2, PSA 76.12, QED 0.34
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): CC(C)C[C@H](NCCN)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: PZLVUHVHOCIJNX-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): CC(C)C[C@H](NCCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: QASNNAVCCMXYPS-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 642.59, ALogP 5.53, HBA 5, HBD 2, PSA 81.91, QED 0.34
Compound (SMILES): CC(C)C[C@@H](c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1)N(C)CCN
InChIKey: FLYJFSWZKPJYBP-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 606.61, ALogP 4.99, HBA 5, HBD 1, PSA 73.12, QED 0.39
Compound (SMILES): CNCCN[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: DUUPSEFOQYYDEP-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 588.62, ALogP 4.77, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CNCCN[C@@H](CC(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XXHJASVEYUQRFO-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 606.61, ALogP 4.91, HBA 5, HBD 2, PSA 67.92, QED 0.34
Compound (SMILES): CC(C)C[C@H](NCCN(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: URXRYNAIWUJHTJ-MFMCTBQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 620.64, ALogP 5.25, HBA 5, HBD 1, PSA 59.13, QED 0.35
Compound (SMILES): CCN(CC)CCN[C@@H](CC(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: QIYPSKLPQCIXMB-XDFJSJKPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 648.7, ALogP 6.03, HBA 5, HBD 1, PSA 59.13, QED 0.27
Compound (SMILES): CC(C)C[C@H](NCCCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: VAYCDIWDIOSEFX-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 588.62, ALogP 4.9, HBA 5, HBD 2, PSA 81.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](NCCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: ZXOJJZQNCXSKSG-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.61, ALogP 5.04, HBA 5, HBD 2, PSA 81.91, QED 0.33
Compound (SMILES): CC(C)C[C@H](NCCCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: BFYGPJBAPDERDU-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 656.62, ALogP 5.92, HBA 5, HBD 2, PSA 81.91, QED 0.28
Compound (SMILES): CC(C)C[C@H](NCC(N)=O)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: KBBHXCZBVZTXQH-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 606.57, ALogP 4.18, HBA 5, HBD 2, PSA 98.98, QED 0.4
Compound (SMILES): CC(C)C[C@H](NCC(=O)O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: GGRHVKPDRUOVCO-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 657.56, ALogP 5.66, HBA 5, HBD 2, PSA 93.19, QED 0.32
Compound (SMILES): CC(C)C[C@H](NCCCC(=O)O)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: MNKVGJVJTHPQCA-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 635.61, ALogP 5.56, HBA 5, HBD 2, PSA 93.19, QED 0.28
Compound (SMILES): CC(C)C[C@H](NCCCC(=O)O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XNPVNWIDDNEPTG-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 685.62, ALogP 6.44, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: REJCISYQMOGOHG-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 606.57, ALogP 4.18, HBA 5, HBD 2, PSA 98.98, QED 0.42
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: BBMVDIOZDPPMNA-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 602.61, ALogP 4.3, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: ZVXDTQBHPOHGTP-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 620.6, ALogP 4.44, HBA 5, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(C)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: AFKWCSONBYVREL-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 616.63, ALogP 4.61, HBA 5, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: JZDBOFKXYADYQD-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 634.62, ALogP 4.78, HBA 5, HBD 1, PSA 76.2, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](C)N)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: MAHFSCYTEUPDKY-NBYOPXRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.41
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)[C@@H](C)N)c1
InChIKey: CLCIJGHLOGXLMK-KBKXWFDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 616.63, ALogP 4.73, HBA 5, HBD 2, PSA 98.98, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: MAHFSCYTEUPDKY-IYKJZBSOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)N)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CMVZNDZAGPCNJV-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 634.62, ALogP 4.96, HBA 5, HBD 2, PSA 98.98, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: MKCZAMJRNWLDEF-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 602.61, ALogP 4.43, HBA 5, HBD 2, PSA 98.98, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: AVPONLNZIPJOOI-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: KKISTVNQPNAOJB-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XEURJRGOGLBXPG-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 670.6, ALogP 5.45, HBA 5, HBD 2, PSA 98.98, QED 0.33
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XVNQYSVVZUWFTA-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 616.63, ALogP 4.69, HBA 5, HBD 2, PSA 84.99, QED 0.36
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1cc(C)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: NAHRDBPWFMIDIX-MFMCTBQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 630.66, ALogP 5, HBA 5, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CICLLDVQTZRNHL-MFMCTBQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 630.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: OLLQZYNQBYGVCQ-IGYGKHONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 644.69, ALogP 5.34, HBA 5, HBD 1, PSA 76.2, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCN)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: GEQDEWSMDBTYED-LMSSTIIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 634.62, ALogP 4.96, HBA 5, HBD 2, PSA 98.98, QED 0.34
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1
InChIKey: VFBGXTUGODTSPK-BAQGIRSFSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of human NEK7 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 268.3, ALogP 2.51, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: VBVWAXVALQTRJZ-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 3.25, HBA 6, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2
InChIKey: DOXLZSAKRJWFJV-MLPAPPSSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.45, ALogP 3.13, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC
InChIKey: CEQUQTKEVIQAMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): OC(CCNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: CFAIJELKYFWCTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as 5-HT-stimulated [35S]GTPgammaS binding
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.49, ALogP 3.86, HBA 3, HBD 3, PSA 57.28, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12
InChIKey: BKDBTNDUTIFYHL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of RIPK3 (unknown origin) expressed in NIH3T3 cells assessed as inhibition of dimerizer-induced pMLKL level by Western blot analysis
Measurement: EC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(-c3cccnc3)cc12
InChIKey: BYVUAJDYENVNAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): S=c1[nH]c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: GHQWVUHZBUDXSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 368.51, ALogP 3.82, HBA 4, HBD 2, PSA 47.29, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: FUSUKSWNUZIJFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.53, ALogP 3.83, HBA 5, HBD 2, PSA 56.52, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: OUZRREWIEFENOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.5, ALogP 4.84, HBA 4, HBD 2, PSA 47.29, QED 0.43
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: RXYZMKZMRDRWHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 336.44, ALogP 3.15, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3[nH]cnc3c2)CC1
InChIKey: UYUSPOUKBUGCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 53.62, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]cnc4c3)CC2)c1
InChIKey: KTCIPRZIPCMOSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5HT2A receptor in rat striatal membranes
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.44, ALogP 4.17, HBA 4, HBD 1, PSA 44.39, QED 0.63
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1
InChIKey: SINQIEAULQKUPD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.54, ALogP 5.7, HBA 4, HBD 1, PSA 73.86, QED 0.36
Compound (SMILES): CC(C)C1(C)OC(NC2CCCCCC2)=NC1=O
InChIKey: BHQAPEMYHALQKW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 252.36, ALogP 2.63, HBA 3, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC1(C(F)(F)F)OC(NC2CCCCCCC2)=NC1=O
InChIKey: GRTMACKGPNIOMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 292.3, ALogP 2.92, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)C1(C)OC(NC2CCCCCCC2)=NC1=O
InChIKey: DPLOKSINCRBJJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 266.38, ALogP 3.02, HBA 3, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C1N=C(NC2CCCCCCC2)OC12CCCC2
InChIKey: SYCVBWXLSPQIQS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 264.37, ALogP 2.91, HBA 3, HBD 1, PSA 50.69, QED 0.79
Compound (SMILES): CC1(C(F)(F)F)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O
InChIKey: ZNKDCFOGYMXTMF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 316.32, ALogP 2.63, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CCC1(CC)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O
InChIKey: WULXYYUOASTTQV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 290.41, ALogP 2.87, HBA 3, HBD 1, PSA 50.69, QED 0.87
Compound (SMILES): CC(C)C1(C)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O
InChIKey: FYPQNECNGUIGML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 290.41, ALogP 2.73, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): O=C1N=C(NC2C3CC4CC(C3)CC2C4)OC12CCCC2
InChIKey: VFQIZPSQHCJETJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)C1(C)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
InChIKey: SXUNWRASWMFUHH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.41, ALogP 2.87, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): O=C1N=C(NC23CC4CC(CC(C4)C2)C3)OC12CCOCC2
InChIKey: XRXMHWIGTLVZGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 304.39, ALogP 2.01, HBA 4, HBD 1, PSA 59.92, QED 0.8
Compound (SMILES): CCC1(CC)OC(NC23CC4CC(CC(O)(C4)C2)C3)=NC1=O
InChIKey: QVDODAJUSLKUNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.41, ALogP 2.13, HBA 4, HBD 2, PSA 70.92, QED 0.84
Compound (SMILES): CC(C)C1(C)OC(NC23CC4CC(CC(O)(C4)C2)C3)=NC1=O
InChIKey: QXWQBEYUBBBFPZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 306.41, ALogP 1.99, HBA 4, HBD 2, PSA 70.92, QED 0.82
Compound (SMILES): CCC1(CC)OC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
InChIKey: DXYLRKUHNVMPFT-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 328.33, ALogP 3.83, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(C)C1(C)OC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
InChIKey: PMQDVLRNHJDGJS-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.33, ALogP 3.68, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): C[C@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1C(F)(F)F
InChIKey: RLGHAIWROQIAPF-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.46, ALogP 4.3, HBA 4, HBD 1, PSA 53.93, QED 0.78
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CCC1(CC)OC(NC2CCCCCCC2)=NC1=O
InChIKey: RCJPILQMNSKTFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta-HSD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.38, ALogP 3.16, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): CCN([C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-PSWAGMNNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): CCN([C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-RQNOJGIXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-BGYRXZFFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-MXVIHJGJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1c(C)c2c(c(OC(C)=O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: TUJRTZFYNVKYNJ-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 362.38, ALogP 2.95, HBA 6, HBD 1, PSA 99.13, QED 0.45
Compound (SMILES): COC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: ZPXRQFLATDNYSS-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.37, ALogP 2.82, HBA 6, HBD 1, PSA 82.06, QED 0.64
Compound (SMILES): COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: KPDDZPBBEIESMK-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 334.37, ALogP 3.04, HBA 5, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): CNc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: WTZZZXPLWZFCHF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.61, ALogP 7.03, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): CCCCNc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: AOHQOVBPAMPGOX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.69, ALogP 8.2, HBA 4, HBD 2, PSA 64.93, QED 0.33
Compound (SMILES): CN1c2ccc(NCc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: HRZJTVIOMJAYBJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 8.6, HBA 4, HBD 2, PSA 64.93, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: KQVXJRGYCXLEJP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 509.65, ALogP 7.33, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: LZLHKRZBOUOUKI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 523.68, ALogP 7.72, HBA 4, HBD 2, PSA 82, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C=C3CCC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: HAZIGHWLODGDFY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.93, ALogP 5.66, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: FBPHPUGONBJSQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.68, ALogP 7.58, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3C=CC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: OXCLWDVDHQWXLM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.93, ALogP 4.97, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CN1c2ccc(NC(=O)C3CCCCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IZQUOHFFJQFYBN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 563.74, ALogP 8.5, HBA 4, HBD 2, PSA 82, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: KQIRJHRSAQSCKU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.83, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2Cn2cccc2C(=O)O)c(Cl)c1
InChIKey: RRGQTZFOQQMAOA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.93, ALogP 5.84, HBA 4, HBD 3, PSA 100.43, QED 0.29
Compound (SMILES): CN1c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: NZZKAWXHZHZEFK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 615.82, ALogP 9.14, HBA 4, HBD 2, PSA 82, QED 0.31
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: XTCSPSZJBBGHKR-NXCFDTQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.08, ALogP 5.32, HBA 4, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: MWOKFIWZFMODNQ-VJGNERBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.12, ALogP 6.18, HBA 4, HBD 1, PSA 52.81, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: ZMEBQZIGXQLVSL-YPKYBTACSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 613.17, ALogP 6.97, HBA 4, HBD 1, PSA 52.81, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2CN(C(C)C)C[C@H]2C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: SZEHNEVYJPISLX-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 560.71, ALogP 5.53, HBA 5, HBD 1, PSA 62.04, QED 0.46
Compound (SMILES): CN1c2ccc(NC(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: QBYAEMOEVYRFCN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 557.69, ALogP 8.24, HBA 4, HBD 2, PSA 82, QED 0.26
Compound (SMILES): COc1ccc(C(C)(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: WUTRELIDULYHSO-FPOVZHCZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.49, ALogP 5.12, HBA 3, HBD 2, PSA 33.29, QED 0.7
Compound (SMILES): CN1c2ccc(NC(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IEISGXHGJAULEF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 575.68, ALogP 8.38, HBA 4, HBD 2, PSA 82, QED 0.26
Compound (SMILES): CN1c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: JGKPJVJJADMAAV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 625.69, ALogP 9.26, HBA 4, HBD 2, PSA 82, QED 0.24
Compound (SMILES): CN1c2ccc(NC(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: LVTJVMIOUJEYBG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 571.72, ALogP 8.17, HBA 4, HBD 2, PSA 82, QED 0.25
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-XOWRYXAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-RNFIBMNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-AFMBGQDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-JHKYCETMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: QQGIFQPXDWHZNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 589.71, ALogP 8.3, HBA 4, HBD 2, PSA 82, QED 0.25
Compound (SMILES): CCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: LYCNMFMZQGELCV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 603.74, ALogP 8.69, HBA 4, HBD 2, PSA 82, QED 0.23
Compound (SMILES): CCCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: MXDUECRJFKOPDQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 617.77, ALogP 9.08, HBA 4, HBD 2, PSA 82, QED 0.22
Compound (SMILES): CN1c2ccc(NC(=O)/C=C/c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AVPVQAULDWVWHT-WOJGMQOQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 583.73, ALogP 8.64, HBA 4, HBD 2, PSA 82, QED 0.23
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: GLCXHEQYPMKZNS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.64, ALogP 6.74, HBA 4, HBD 3, PSA 94.03, QED 0.36
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: PLUJYNDVVVTZMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 524.67, ALogP 7.13, HBA 4, HBD 3, PSA 94.03, QED 0.34
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: UJDBECXUXWRTMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 538.69, ALogP 7.52, HBA 4, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): CCCCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: INCVFGLVEWAQIE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.72, ALogP 7.91, HBA 4, HBD 3, PSA 94.03, QED 0.27
Compound (SMILES): CN1c2ccc(NC(=O)NCc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SRABCDJXJCWOBN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 586.74, ALogP 8.31, HBA 4, HBD 3, PSA 94.03, QED 0.22
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: PIAXFSZWLUXWOO-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 497.13, ALogP 5.08, HBA 4, HBD 1, PSA 52.81, QED 0.61
Compound (SMILES): NCCCNc1ccnc2cc(Cl)ccc12
InChIKey: YXPOTYIIRALLPH-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 565000 nM (pChEMBL 3.25)
Descriptors: MW 235.72, ALogP 2.65, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): NCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: FIVQKRXTOFYZCQ-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 362000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 249.74, ALogP 3.04, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.84