lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1-c1ccccc1
InChIKey: ZFLBQQYARJYUTI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.51, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: YZNSJIAWRWPQGX-NTCAYCPXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 299.41, ALogP 4.93, HBA 3, HBD 1, PSA 80.44, QED 0.28
Compound (SMILES): CCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: WZWPBDQYCAJWSX-FYWRMAATSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 299.41, ALogP 4.93, HBA 3, HBD 1, PSA 80.44, QED 0.28
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: AOHCVFKYUINLAB-BVOUXSJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 591.68, ALogP 2.91, HBA 7, HBD 4, PSA 128.2, QED 0.24
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: BIJXPMYPYGZKDW-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 609.7, ALogP 4.56, HBA 6, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: PNMMECGLBBLQDQ-VHNZTDDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 756.87, ALogP 6.5, HBA 8, HBD 3, PSA 129.56, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DUCYMHLZJLVIHD-PQQNNWGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 689.8, ALogP 6.53, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DBNURGUCIBRASG-PQQNNWGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 705.87, ALogP 6.89, HBA 7, HBD 3, PSA 100.13, QED 0.1
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: JMAPHUQNTQHQHG-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.79, ALogP 1.34, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIKey: IJGMPQISKVNGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.57, ALogP 6.12, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: IDCYCGZREFNTJD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: HJAMHEUHISNRJU-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: ALKUUIDKRJZTBK-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: ALKUUIDKRJZTBK-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: NAAVWXMUUSRPCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: ZWBIIYBHVNHQOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.39, ALogP 3.84, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CN(C)C[C@@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KBPBESRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: ZURXLNWQPVEFOH-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.54, ALogP 4.01, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)ccc1F
InChIKey: SVNHSWOLAOCSKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cc1
InChIKey: ZQIADMORWXCKPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.51, ALogP 4.24, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Oc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: BDUDAJMYKDJWFI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.43, ALogP 4.59, HBA 7, HBD 2, PSA 89.91, QED 0.52
Compound (SMILES): O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.27, ALogP 1.86, HBA 3, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIKey: SQQRAMLTIHSAJA-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.57, ALogP 5.19, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: UTLIGDFWNZZYCH-MANSERQUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 22.48 nM (pChEMBL 7.650000095367432)
Descriptors: MW 329.42, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HQNCOEJAAYGEKK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1
InChIKey: UDOMQVLKUAMGED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.65, HBA 3, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: XIMQMECIXPDQER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.37, ALogP 4.1, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: JTHVEMXEJRSLPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.4, ALogP 3.21, HBA 3, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)CC2)cc1Cl
InChIKey: SXUJMLVZOLOFHO-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.98, ALogP 5.34, HBA 4, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: NGMYNFJANBHLKA-LVKFHIPRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.53, ALogP 2.59, HBA 10, HBD 5, PSA 159.05, QED 0.31
Compound (SMILES): [3H]C([3H])([3H])n1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-RLXJOQACSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Binding affinity to histamine H3 receptor in wild type mouse brain membrane
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: GZSOOCRRNBOFFJ-INFSMZHSSA-N
Target: NAD kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHV7
Assay: Inhibition of Mycobacterium tuberculosis NAD kinase by modified HPLC based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 643.51, ALogP -0.79, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(O)CC2)cc1Cl
InChIKey: CUDXFXSBVVMGQV-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.99, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1Cl
InChIKey: PTKBEQICSFJDHU-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564, ALogP 4.7, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: BGKKQDRMVVBUET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.89, ALogP 2.61, HBA 3, HBD 0, PSA 30.03, QED 0.82
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALCQOUNQFVEEKI-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 569.66, ALogP 0.97, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1Cl
InChIKey: VEAOAGWVWGIWCO-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.01, ALogP 4.15, HBA 5, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): N#CCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OGIJRHBALHRLTO-IPEYFGQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.47, ALogP 6.7, HBA 3, HBD 0, PSA 30.27, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): O=C(O)Cc1cccc(C(=O)c2ccccc2)c1
InChIKey: ALDSXDRDRWDASQ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 240.26, ALogP 2.54, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2)Cc2ccccc2)[nH]n1
InChIKey: DHNNREFPFBFZQO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.31, HBA 3, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2ccsc2)[nH]n1
InChIKey: SQUDZZYXGWLQLZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: NOIXNOMHHWGUTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.46, ALogP 6.3, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ZWJSLQFRQYUQIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.42, ALogP 3.56, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIKey: JTVGTLWDQVRWPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.46, ALogP 3.62, HBA 4, HBD 1, PSA 71.93, QED 0.65
Compound (SMILES): CCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: MPCMZCSRPYZTRZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 264.35, ALogP 2.68, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: IAZBXKSOZQSGJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 306.43, ALogP 3.85, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): Cn1c(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(=O)n(C)c1=O
InChIKey: MMXKXXGRZUAQGP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.36, ALogP 2.74, HBA 7, HBD 1, PSA 68.5, QED 0.67
Compound (SMILES): O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1
InChIKey: PGJVZAVZBBJOKN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476, ALogP 2.36, HBA 6, HBD 1, PSA 85.85, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)Oc2ccc(C3=NCCS3)cc2)cc1
InChIKey: UIXHNWWQHFZKQB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.42, ALogP 3.48, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ZDVWPPSVXOLKIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 488.95, ALogP 4.58, HBA 7, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): O=C(CCc1ccc(CC(=O)c2ccccc2)o1)NO
InChIKey: GTCJZOOYHVAPKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 273.29, ALogP 2.14, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ARAVOODWJJJNBY-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 490.94, ALogP 2.11, HBA 7, HBD 3, PSA 103.67, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1OC
InChIKey: AOJZCLHMKVASSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 309.36, ALogP 3.15, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2CC=CC2)c(=O)[nH]c1=O
InChIKey: TXUZIUVPQOEQIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.46, ALogP 3.3, HBA 4, HBD 1, PSA 71.93, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)C=CC1=O
InChIKey: GZNZRHSGGQUYAP-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.55, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(N)=O)cc2)c2ccccc21
InChIKey: AWDMKXGBNZUABM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.39, ALogP 2.98, HBA 5, HBD 2, PSA 99.82, QED 0.6
Compound (SMILES): CCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: FFEAWDBJXSAWIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.46, ALogP 2.99, HBA 6, HBD 1, PSA 63.42, QED 0.83
Compound (SMILES): CCCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XBVJCBMEJLKETB-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.48, ALogP 5, HBA 4, HBD 3, PSA 63.93, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCCC#N)n2)nc1C
InChIKey: ZSXMAPJAYXRRHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.47, ALogP 2.89, HBA 7, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: IGLNCVBGTJJFNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.89, ALogP 2.12, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTPNRELJRRCFFY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 383.41, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIKey: CIYSGOBBUFBQIH-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.98, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1=CCCCC1
InChIKey: DPPHOBBFELMDNQ-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.83, ALogP 2.51, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1
InChIKey: VNBSZADQGVZUID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4953 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.61, ALogP 5.14, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: RNABZOAFYBXFAJ-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccco1
InChIKey: SOJIUHKHURKSAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.54, ALogP 4.75, HBA 4, HBD 0, PSA 53.76, QED 0.56
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIKey: HQFOXALTXMATRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 530.64, ALogP 4.96, HBA 4, HBD 0, PSA 48.79, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1C
InChIKey: AWXHQDBKSFRUKY-SFHVURJKSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1cnc[nH]1
InChIKey: ZMTJXLBSJWMAHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.59, ALogP 5.73, HBA 4, HBD 2, PSA 65.95, QED 0.31
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1c[nH]c(=O)c(Cl)c1
InChIKey: ACHAGBFZZOHGJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 601.04, ALogP 6.48, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1
InChIKey: ORCCEUNUHQADKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.62, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.35
Compound (SMILES): c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: RIDRYHZYVUEBMC-SXOMAYOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.6, ALogP 6.52, HBA 4, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: AXQNDKWNRKTQRF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.37, ALogP 4.68, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1
InChIKey: DREYZGCIOLBBDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 367.51, ALogP 5.42, HBA 4, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c[nH]c2c1=O
InChIKey: VXWWHYWZTKORBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.4, ALogP 3.49, HBA 6, HBD 1, PSA 60.4, QED 0.64
Compound (SMILES): Cn1c(N2CCOCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: BPXOVNRRDFBZBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.51, ALogP 1.42, HBA 7, HBD 1, PSA 69.63, QED 0.7
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
InChIKey: XHIDFQRLXPJUMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.37, ALogP 4.08, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: YZSDHSPCNCYZKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: GBYCXMWSDCDLFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCN(C)C1
InChIKey: WPFKALGKSIHEKN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 301.39, ALogP 1.77, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): Cn1c(=O)c2[nH]c3cccnc3c2n(C)c1=O
InChIKey: DTSCLFDGIVWOGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIKey: RFCOWWKVWSXJCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.49, ALogP 6.41, HBA 2, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): CCN(C)Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: JUDFDBKKMBAQSU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 303.41, ALogP 2.31, HBA 3, HBD 2, PSA 57.36, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIKey: WQYNWUPUMDNUPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.45, ALogP 4.51, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCCOc1cnc2c(c1)[nH]c1c(=O)n(CCC)c(=O)n(CCC)c12
InChIKey: FROWSYLVSFMXMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): CC1C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UQOPLFRRDTXROR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged GSK3beta (unknown origin) expressed in Escherichia coli BL21-CodonPlus (DE3) by Z'-LYTE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.53, ALogP 2.21, HBA 8, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCN(C)C1
InChIKey: AJXXAUPRLYVAPM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 315.42, ALogP 2.16, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): Cc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QRJZCXSRTBCYIW-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CVIMBUQNJRLCFV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.55, HBA 4, HBD 1, PSA 56.73, QED 0.45
Compound (SMILES): Nc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: RVBRFMSEHNINPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.35, ALogP 3.46, HBA 4, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cccc(N)c2)c2ccccc21
InChIKey: YXAORXPHJOQBAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 2, PSA 82.75, QED 0.55
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21.[Br-]
InChIKey: KVAQGLGKAIWEJG-NTHLUGJQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 468.62, ALogP 5.59, HBA 3, HBD 0, PSA 35.53, QED 0.26
Compound (SMILES): NC1(C(=O)O)CCCCC1
InChIKey: WOXWUZCRWJWTRT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 143.19, ALogP 0.73, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: LLORSFIKGQRFSL-QQEZHUOCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 364.51, ALogP 2.83, HBA 5, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: WSJPAAOJWAKGSF-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 456.56, ALogP 4.42, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COCC1[C@@H]2CC[C@H]1CN(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: JATQVZAOCJUHTI-MCPYQZEQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.92, ALogP 3.19, HBA 3, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: YUDBBGKHTDJABU-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 388.39, ALogP 2.82, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cccnc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXJVGULABHSERI-OIYPRRECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccoc1)C(=O)O
InChIKey: MSIZOHMWLYMHPV-GFCCVEGCSA-N
Target: Integrin alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17301
Assay: Inhibition of fibrinogen binding to alpha2beta3a integrin
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.37, ALogP 0.75, HBA 5, HBD 3, PSA 125.71, QED 0.67
Compound (SMILES): O=C1N(CCN2CCC(c3ccc(Cl)cc3)CC2)CCN1c1cccc(Cl)c1
InChIKey: NCDNWTYTZTXJIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.37, ALogP 5.12, HBA 2, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1
InChIKey: INZVCQWDAXDGMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.96, ALogP 4.51, HBA 5, HBD 0, PSA 65.71, QED 0.55
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4ncccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: BNHDABHPDDHZAL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 3.43, HBA 10, HBD 2, PSA 139.82, QED 0.33
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCCN2CCC1CC2
InChIKey: QOXAQJHELNUSKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.23, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZCQHJKKGJQRIZ-KHEMJLMASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.3, ALogP 3.53, HBA 4, HBD 1, PSA 56.73, QED 0.51