lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition Assay: To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prior to these studies we showed that the nicotine analogs were quite metabolically stable in the presence of mouse or rat or human liver microsomes (i.e., T1/2>60 mins). That the nicotine analogs showed low or no inhibitory activity against other CYPs suggests that the inhibitors examined selectively inhibited CYP2A6. A typical incubation mixture (final volume 0.25 mL) contained 50 mM Tris or KPhos buffer (pH 7.5), 0.5 mM NADP+, 2.0 mM G6P, 1 U of G6P dehydrogenase and 0.6 mg DETAPAC and the inhibitor was added last to minimize interaction with the protein. After mixing on ice, the reaction was initiated by the addition of substrate and incubated at 37Â° C. with shaking in air. Organic extracts were analyzed by fluorescence (for fluorometric substrates) or injected onto a Hitachi L-7100 system equipped with a Hitachi L-7400 UV detector.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1
InChIKey: QTOAFQFXYVDFKV-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 682.25, ALogP -1.03, HBA 15, HBD 7, PSA 317.11, QED 0.1
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LNRVNOYVTJQVGH-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.24, ALogP -1.67, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: OEUXFECIJDETRF-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 340.25, ALogP -1.37, HBA 8, HBD 5, PSA 154.24, QED 0.33
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: KZSHODFDDQCIMT-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.72, HBA 9, HBD 4, PSA 160.45, QED 0.43
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: JHGDTDPUVDFPIL-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.17, ALogP -2.49, HBA 13, HBD 6, PSA 253.51, QED 0.2
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BVOHBCXZDSIVFU-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.32, ALogP -1.38, HBA 10, HBD 4, PSA 177.52, QED 0.3
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FSRHSHDFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BTNPGBJHKRUBLX-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.28, ALogP -1.14, HBA 14, HBD 6, PSA 270.58, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IDPVUMJNEZFMNU-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.08, ALogP -1.97, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UDOBICLZEKUKCV-YXZULKJRSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP -3.03, HBA 9, HBD 6, PSA 191.54, QED 0.31
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2n1
InChIKey: GQSVPIHNHFNXNY-NTUHNPAUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-VEIFNGETSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BBIBNZFXLBFONK-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-VEIFNGETSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MTOPXBLKWYGUFG-YXZULKJRSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.14, ALogP -2.8, HBA 13, HBD 8, PSA 284.6, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XPXCQFUBYLUZRO-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.26, ALogP -1.78, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-GMUIIQOCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-ZMBIFBSDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AROARRWARGPJJC-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: KMOKHPPESJJVPB-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 629.95, ALogP -0.5, HBA 11, HBD 7, PSA 255.14, QED 0.14
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-PTIQDJESSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
Measurement: EC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-GMUIIQOCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
InChIKey: YOHYSYJDKVYCJI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4/Her4
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: GPWGVKOPIRJRKV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.64, ALogP 3.76, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4F)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: ADTSCWGDALDZSK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: JLBXEVHWZFQSBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: KALSMXLQRKFVPO-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.6, ALogP 3.51, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: JCXULQAGBNATOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 551.62, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: YOZAGBCKIMCHID-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.59, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C
InChIKey: GTEPNHLYGWAOMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 583.64, ALogP 4.28, HBA 9, HBD 4, PSA 137.52, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: CNWZWPQCJCOBHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 525.56, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.19
Compound (SMILES): O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F
InChIKey: ZNGNLXZBVWXEKM-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 537.57, ALogP 3.78, HBA 8, HBD 4, PSA 128.29, QED 0.21
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDR2
Assay: Binding constant for STK35 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: ORTCEQUUKXOFAE-IAUCWQFXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1330.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: XWZAXTGZXFCRFU-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.6, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1
InChIKey: KMIVFOQFRIPVDV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release by CHO cells expressing human MCH-R1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.45, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2
InChIKey: GIRWMBVCAVUZRN-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.06, ALogP 4.43, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccc(F)cc4)cn2)C3)CC1
InChIKey: RCBBASWGELNHIE-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.62, ALogP 4.18, HBA 4, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: OEUKDGTYEZUHLE-KYJUHHDHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.66, ALogP 5.17, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1
InChIKey: VRLORRTWDYVKNM-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.64, ALogP 4.35, HBA 4, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: JWTBNTCDSNQIDW-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.62, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)nc1)C2
InChIKey: ONJIDPSNVZIKJS-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.53, ALogP 4.58, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cn3)cc1)C2
InChIKey: DLOFFPHEWSEQCT-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccn3)cc1)C2
InChIKey: NMZKSRUUENLYFV-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCC3)ccc2c1
InChIKey: MVQARQYRYGFFIV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 413.44, ALogP 5.43, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cc3)cn1)C2
InChIKey: JGTFYTXGSPCVDN-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cc3)nc1)C2
InChIKey: NYUKWJXYAADYOO-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cn1)C2
InChIKey: DHAIYNYURHDUCT-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.53, ALogP 4.58, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
InChIKey: PHWDAICGTWFRGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 463.51, ALogP 3.77, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): O=C(CCCCCCCCCCCCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1
InChIKey: DHGGHSPKBKPGOG-UHFFFAOYSA-O
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from rat MCH-R1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 594.79, ALogP 9.85, HBA 2, HBD 1, PSA 41.99, QED 0.14
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1
InChIKey: YJAPXTJNXJHOJK-VWLOTQADSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.56, ALogP 3.45, HBA 4, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: QQOASLXUOYHQBH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.57, ALogP 4.54, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: MXDQNCXNQJMIEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCCc1cc(NC2CCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UKBMUBRWLVXPNM-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.51, ALogP 6.82, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccc3)cn1)C2
InChIKey: NKDFBHULJVFUTN-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: YPJHELJTCJBMJE-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.54, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCN(C(N)=O)CC3)ccc2C1
InChIKey: BOZHYJXZRTYKQA-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.62, ALogP 4.32, HBA 3, HBD 1, PSA 69.88, QED 0.57
Compound (SMILES): CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C
InChIKey: KMPCTCXLXOJTGD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.48, ALogP 3.61, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (mean IC50)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (mean IC50)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: AJPVAEHWFMNAAQ-AUUYWEPGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.44, ALogP 1.72, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1cnccn1)Cc1cc(F)c(F)cc1F
InChIKey: YRMGQTBCBVRSSH-FZKQIMNGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.42, ALogP 1.11, HBA 5, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZBLIBRRMZUEFGT-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NAFBUDKJGZAEGU-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 329.32, ALogP 0.71, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4c(c3)OCO4)n2)s1
InChIKey: CCCCPSHFLXQUBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.43, ALogP 2.25, HBA 8, HBD 3, PSA 97.64, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: ABTMQWQGGARRSK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: RMDAPSXWBVPVOG-QMTHXVAHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JRLRAMRHJZSZIE-OXQOHEQNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 419.45, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): C[C@@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: QVLODQGODKAXNO-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)c(OC)c1OC
InChIKey: ROILUYIDWRVROQ-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.49, ALogP 1.92, HBA 7, HBD 2, PSA 112.92, QED 0.63
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(-c2ccccc2)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AOYYAWFDWQGJIA-NRFANRHFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.51, ALogP 3.56, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OPBBRCPIAQEJGQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.62, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZOIMXMOBNBUMA-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.52, ALogP 2.4, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): Cc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: DYYDZTBQDOFGJZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.5, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GLFUCIOFZYEYML-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: UUOZISWTWURDGU-ZETCQYMHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 214.03
Compound (SMILES): CC(C)(CC(=O)NCCc1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IGYHSDWPUFRCJU-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BGHNBOJZMBUCGP-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HDAROEOKOYDDTM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.52, ALogP 1.64, HBA 6, HBD 2, PSA 103.69, QED 0.6
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AIIBJXVJEZDHSD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.36, ALogP 2.92, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: XGTQGHHNJPRPPY-QMMMGPOBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 242.08
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1
InChIKey: KXDXUFDMNMEQHZ-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.12
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BTCJSOFYQQCEIJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.46, ALogP 1.01, HBA 5, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): O=C(CCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO
InChIKey: YDVCEIGTXDMBFG-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.44, ALogP 2.52, HBA 5, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1
InChIKey: BDSCRXMWRYZJKF-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 282.15
Compound (SMILES): O=C(CCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: RZORLCCEOIZMPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.39, ALogP 2.2, HBA 5, HBD 3, PSA 95.08, QED 0.24
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1
InChIKey: BJXRITATJHJPJM-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.1
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cc(Cl)ccc1Cl
InChIKey: HWVLQZVEKAYKOF-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.99
Compound (SMILES): CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: RORVKNCKCFHQRE-QMMMGPOBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 228.06
Compound (SMILES): CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: FYJNFZCANSKRDW-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 256.11
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1
InChIKey: YSKGDNNCJVHEKT-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 290.13
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1
InChIKey: GVCXDPXWUCFOOE-GKAPJAKFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 297.12
Compound (SMILES): CS(=O)(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: MDFBZNLEARJOSF-LURJTMIESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 250.08
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCC[C@H]1B(O)O
InChIKey: METFGSCNIQTFJC-SVRRBLITSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 228.06
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 288.11
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl
InChIKey: YFJWJINWDUEJAY-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.99
Compound (SMILES): CC(C)(CC(=O)NCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VCMMBKWGNSTLBG-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 1.58, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): CC(C)(CC(=O)NCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FKTSFSUHGOSLQX-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.44, ALogP 2.59, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): CC(C)(CC(=O)Nc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PPSRGAZIBYECDN-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 1.9, HBA 4, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OCUFROZKYDZPGE-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.04, HBA 4, HBD 2, PSA 85.23, QED 0.83
Compound (SMILES): CC(C)(CC(=O)NCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHJSSEWJYWGWCR-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 0.97, HBA 5, HBD 2, PSA 98.12, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZTUSJFLWBNPCAB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 1.91, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HJQKWLJGFRSTEK-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.4, ALogP 2.18, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): C[C@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: QVLODQGODKAXNO-WBVHZDCISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1C
InChIKey: DPRHOFRTDANSFY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 2.51, HBA 4, HBD 2, PSA 85.23, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71