lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: UEFHFKKWYKVLDC-HTQYORAHSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 941.09, ALogP 6.43, HBA 16, HBD 5, PSA 230.66, QED 0.08
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: BTVYFIMKUHNOBZ-ODRIEIDWSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 695.76, ALogP 3.63, HBA 12, HBD 4, PSA 194.99, QED 0.33
Compound (SMILES): OC(CCNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: MHFMDGBQUBZJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.74
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: OFNOTFBPXMBPPC-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.53, ALogP 4.92, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: HSIYJWUPHNPTOY-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 549.52, ALogP 5.06, HBA 4, HBD 1, PSA 69.88, QED 0.5
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1 nM (pChEMBL 9)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 56 nM (pChEMBL 7.25)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 657.56, ALogP 5.66, HBA 5, HBD 2, PSA 93.19, QED 0.32
Compound (SMILES): OC(CNC1CCCCC1)COc1ccc2[nH]ccc2c1
InChIKey: YZOWKVRQSJQCRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): OC(CNC12CC3CC(CC(C3)C1)C2)COc1ccc2[nH]ccc2c1
InChIKey: CUDCGSQGSNXHLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1 nM (pChEMBL 9)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of human NEK6 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 354.49, ALogP 3.86, HBA 3, HBD 3, PSA 57.28, QED 0.71
Compound (SMILES): Oc1cccc(Nc2c(Cl)cnc3cc(-c4cncs4)ccc23)c1
InChIKey: WRJDUUVOTWLITM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.83, ALogP 5.46, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(C(F)(F)F)nc2cc(-c3ccncc3)ccc12
InChIKey: VCBWSBXTKWOQGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.38, ALogP 6.07, HBA 4, HBD 2, PSA 58.04, QED 0.44
Compound (SMILES): Oc1cc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(F)cc1Cl
InChIKey: KWEPTXFPNVUYJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.01, ALogP 5.57, HBA 6, HBD 3, PSA 69.65, QED 0.27
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: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): OCc1nc(-c2ccc3c(Nc4cc(O)c(F)cc4Cl)ccnc3c2)cs1
InChIKey: DXSBCUOFFOQDGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.85, ALogP 5.09, HBA 6, HBD 3, PSA 78.27, QED 0.44
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12
InChIKey: BKDBTNDUTIFYHL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 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): Oc1cccc(Nc2ccnc3cc(-c4ccccn4)ccc23)c1
InChIKey: LKEMSOXNBHSJTM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(-c3cccnc3)cc12
InChIKey: BYVUAJDYENVNAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)NC(C)C)cc12
InChIKey: BGENYXBKHAIHOL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.41, ALogP 4.13, HBA 4, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(=O)(=O)NCC3CC3)cc12
InChIKey: FNXPJCFHZYAHIZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 3, PSA 91.32, QED 0.6
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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): Oc1cc(Nc2ccnc3cc(-c4cc5ccccc5o4)ccc23)ccc1Br
InChIKey: SAPRCZLNSVETMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.29, ALogP 6.86, HBA 4, HBD 2, PSA 58.29, QED 0.33
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(CN4CCOCC4)n3)c(S(C)(=O)=O)cc12
InChIKey: KNLRJRUFOIDTER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 510.64, ALogP 4.35, HBA 9, HBD 2, PSA 104.65, QED 0.39
Compound (SMILES): Oc1cc(Nc2ccnc3cc(-c4ccc(CN5CCOCC5)o4)c(Cl)cc23)c(Cl)cc1F
InChIKey: ICDFHFQQEUUANP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.35, ALogP 6.22, HBA 6, HBD 2, PSA 70.76, QED 0.35
Compound (SMILES): S=c1[nH]c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: GHQWVUHZBUDXSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.44, ALogP 4.17, HBA 4, HBD 1, PSA 44.39, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc4cc(Br)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ACSVHPYVIIJDNC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.41, ALogP 6.46, HBA 3, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc4cc(-c5ccccc5)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RJWAZQFXAPSWMZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.61, ALogP 7.36, HBA 3, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): Cc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1
InChIKey: MWPCXKSKKQISMH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.54, ALogP 6, HBA 3, HBD 1, PSA 64.63, QED 0.36
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 kinase by autophosphorylation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.54, ALogP 5.7, HBA 4, HBD 1, PSA 73.86, QED 0.36
Compound (SMILES): CCn1c(-c2ccc([S+](C)[O-])cc2)nc(-c2ccncc2)c1-c1ccc2cc(OC)ccc2c1
InChIKey: SPHQNDQLTJVIJA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 467.59, ALogP 6.2, HBA 5, HBD 0, PSA 63, QED 0.28
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4)n3CC(C)C)ccc2c1
InChIKey: GMMOQYPVIIWKEB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 495.65, ALogP 6.83, HBA 5, HBD 0, PSA 63, QED 0.23
Compound (SMILES): CCCn1c(-c2ccc([S+](C)[O-])cc2)nc(-c2ccncc2)c1-c1ccc2cc(OC)ccc2c1
InChIKey: MBYUZODCLRCMSS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.62, ALogP 6.59, HBA 5, HBD 0, PSA 63, QED 0.25
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 252.36, ALogP 2.63, HBA 3, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): O=C1N=C(NC2CCCCCC2)OC12CCN(Cc1ccccc1)CC2
InChIKey: SFHSHHPLIZWBRR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.25, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): O=C1N=C(NC2CCCCCC2)OC12CCOCC2
InChIKey: WTADWTUMOIONHQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 266.34, ALogP 1.76, HBA 4, HBD 1, PSA 59.92, QED 0.73
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CCC1(CC)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
InChIKey: RHBIZJSBQCBDJJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.41, ALogP 3.02, HBA 3, HBD 1, PSA 50.69, QED 0.87
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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)OC12CCCC2
InChIKey: AWKGSDHAFGPBIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.39, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.81
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.41, ALogP 1.99, HBA 4, HBD 2, PSA 70.92, QED 0.82
Compound (SMILES): CCC1(CC)OC(NCCc2ccccc2)=NC1=O
InChIKey: ARZSETSNEBJNMA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 6451 nM (pChEMBL 5.190000057220459)
Descriptors: MW 260.34, ALogP 2.29, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CCC1(CC)OC(NCc2ccccc2)=NC1=O
InChIKey: UYIBORRFWIVHQJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 1761 nM (pChEMBL 5.75)
Descriptors: MW 246.31, ALogP 2.25, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCC1(CC)OC(NC2Cc3ccccc3C2)=NC1=O
InChIKey: OZSIGRLWMOSVCF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.35, ALogP 2.22, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): CCC1(CC)OC(N[C@@H](C)c2ccccc2)=NC1=O
InChIKey: YJASHHQSZYMJHT-NSHDSACASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 260.34, ALogP 2.81, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(C)C1(C)OC(N[C@@H](C)c2ccccc2)=NC1=O
InChIKey: ULVBIABWEWJWQK-VPHXOMNUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 260.34, ALogP 2.66, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): C[C@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1
InChIKey: NRFWFEMHRJCYJM-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.46, ALogP 3.28, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): CC(C)C1(C)OC(N[C@H](C)c2ccccc2)=NC1=O
InChIKey: ULVBIABWEWJWQK-ZRKZCGFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 260.34, ALogP 2.66, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): C[C@@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1
InChIKey: NRFWFEMHRJCYJM-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.46, ALogP 3.28, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): CC[C@H](NC1=NC(=O)C(CC)(CC)O1)c1ccccc1
InChIKey: LSNBBINPFQVJTD-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 3.2, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): CCC1(CC)OC(N[C@@H](CO)c2ccccc2)=NC1=O
InChIKey: WQGNTIIJGMVBRR-LBPRGKRZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 1.78, HBA 4, HBD 2, PSA 70.92, QED 0.86
Compound (SMILES): CCC1(CC)OC(N[C@@H](C)c2ccc(OC)cc2)=NC1=O
InChIKey: ITYYZPOBAGTQCU-NSHDSACASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 2.82, HBA 4, HBD 1, PSA 59.92, QED 0.91
Compound (SMILES): CCC1(CC)OC(N[C@@H](C)c2ccc(Br)cc2)=NC1=O
InChIKey: MYJRYBZUHZYLQN-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.23, ALogP 3.57, HBA 3, HBD 1, PSA 50.69, QED 0.91
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta-HSD1 by SPA assay
Measurement: Ki = 10 nM (pChEMBL 8)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
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 LG-100268-induced transactivation
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 LG-100268-induced transactivation
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 LG-100268-induced transactivation
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 LG-100268-induced transactivation
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 509.65, ALogP 7.33, HBA 4, HBD 2, PSA 82, QED 0.39