lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: WRCIAIDMFLNHQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.54, ALogP 3.5, HBA 5, HBD 1, PSA 68.06, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: UMSHADJXWKDJSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): COc1ccc2c(CC(=O)NNc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: NQHHVWHZFBPDRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.42, ALogP 1.13, HBA 7, HBD 3, PSA 140.73, QED 0.41
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/C=C1/N(C)c3ccccc3C1(C)C)=[O+][B-](F)(F)O2
InChIKey: APVOBDOYLZLFEQ-PFMZDYLOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.2
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)o1
InChIKey: BXUIKZAMCHNJEM-PFMZDYLOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.4, ALogP 3.7, HBA 5, HBD 1, PSA 70.75, QED 0.67
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/C=C/c1ccc(N(C)C)cc1)=[O+][B-](F)(F)O2
InChIKey: KEUNQMMDBDLPKC-YDFGWWAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.16
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1
InChIKey: IFQHGOSWCOKDPQ-YDFGWWAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 3.17, HBA 5, HBD 1, PSA 70.75, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C2=[O+][B-](F)(F)Oc3cc(C)oc(=O)c32)cc1
InChIKey: VSTCSAGNVHEWFX-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.12
Compound (SMILES): CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PSFOXKHONDMYHK-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 349.47, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: IHDFATFMTYOPPY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.53, ALogP 5.7, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: KWMUKPVHQQVHLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.56, ALogP 6.09, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CNC(=O)OCc2ccccc2)c1-3
InChIKey: XDMMFCGVZPFDKE-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 5.05, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: BCYVFMPPKQJVKU-LQFQNGICSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP 8.04, HBA 6, HBD 0, PSA 59.08, QED 0.14
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: MFYPDFYITWHTII-FZNHDDJXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 654.85, ALogP 8.43, HBA 6, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: MOFGIVYSUWJCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 4.36, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(NN2CCOCC2)ncn1
InChIKey: XJMUUEMSIJHHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.92, ALogP 4.18, HBA 8, HBD 2, PSA 80.13, QED 0.49
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3c(C)cccc3Cl)nc3ccccc32)ncn1
InChIKey: INMCMWSTQIGBFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.04, ALogP 6.05, HBA 7, HBD 2, PSA 70.9, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIKey: BMCKWRUTJXVUFF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.57, ALogP 2.56, HBA 6, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: BDOFPOSOPQRCSW-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.42, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: LQYWRHPJMNCEEY-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.4, ALogP 3.94, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNCC[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: VLIFAHMVTGLJCP-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 378.85, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CNCC[C@H](c1cccc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: BTDNKAUJHUIUPT-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.86, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CC2)OCCO3)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: VSXHUXZKABYCMR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.56, ALogP 1.77, HBA 9, HBD 2, PSA 121.63, QED 0.63
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: DNXFWYRQYCSNTA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.65
Compound (SMILES): CNC(=O)c1c(NCC2OCC3(CCC3)CO2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: OMKHPTMZDIWOCX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 1.38, HBA 9, HBD 2, PSA 121.63, QED 0.64
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: LAHWKXZHUDVCLM-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 845.02, ALogP -1.08, HBA 11, HBD 12, PSA 374.6, QED 0.01
Compound (SMILES): CCOP(=O)(Cc1ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)cc1)OCC
InChIKey: NLUAPICRJMGJLG-XMEQMGJFSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 954.12, ALogP -0.26, HBA 13, HBD 12, PSA 361.37, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: BANXBLUMKNBQEX-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 848.02, ALogP -2.33, HBA 11, HBD 13, PSA 363.14, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: IDQIUUSKJXPWLA-GFWSYSKKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 834.03, ALogP -1.93, HBA 11, HBD 13, PSA 346.07, QED 0.03
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](COc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: GXEJNRDONCPEJP-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 865, ALogP -2.28, HBA 13, HBD 12, PSA 378.21, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: GKKUWIVEDWLPRU-JWNJMICYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 865, ALogP -2.41, HBA 13, HBD 13, PSA 389.21, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: TZPFQAJPQIKRTJ-NPPKLKBASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 872.9, ALogP -0.72, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: AFBLQSUDZMFKPR-UZEWJKLQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 864.06, ALogP -2.01, HBA 12, HBD 12, PSA 344.3, QED 0.02
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: QPZZBDSXYGBOGY-BYMCBNJWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 910, ALogP -2.5, HBA 15, HBD 13, PSA 432.35, QED 0.01
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccc(OC)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: RBUKGGPYAJEAIC-GFWSYSKKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 834.03, ALogP -2.02, HBA 11, HBD 12, PSA 335.07, QED 0.03
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O
InChIKey: BHLYRWXGMIUIHG-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 65040 nM (pChEMBL 4.190000057220459)
Descriptors: MW 329.4, ALogP 2.89, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: YOVCZJUBHJFCIE-GFWSYSKKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 829.02, ALogP -2.15, HBA 11, HBD 12, PSA 349.63, QED 0.03
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: XKGRTJBSQYQUDX-DGRPZZGESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 860.1, ALogP -0.81, HBA 11, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC)C(N)=O
InChIKey: ZKEUDOBGDIUSRQ-MBBAHBRISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 776.98, ALogP 0.37, HBA 9, HBD 10, PSA 292.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1)[C@@H](C)CC)C(N)=O
InChIKey: BJTBSIQZWYQHHL-RARZTAELSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 827.04, ALogP 1.52, HBA 9, HBD 10, PSA 292.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1)[C@@H](C)CC)C(N)=O
InChIKey: BQCCYUKFUFRCJR-KPGVIOAXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 837.08, ALogP 1.93, HBA 8, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1)[C@@H](C)CC)C(N)=O
InChIKey: KRZOJYXLFVJWEZ-RARZTAELSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 843.11, ALogP 1.99, HBA 9, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)CC)C(N)=O
InChIKey: FRNQWRRXQJYWLE-FGOVDBOSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 826.06, ALogP 1.25, HBA 8, HBD 11, PSA 295.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nccc2ccccc12)[C@@H](C)CC)C(N)=O
InChIKey: NWLMOAAYLYFIFN-ARLWMFAPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 838.07, ALogP 1.32, HBA 9, HBD 10, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(N)=O
InChIKey: GVRNPFKCJNAYLL-HBNHFNANSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 863.12, ALogP 2.44, HBA 8, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCCC1)[C@@H](C)CC)C(N)=O
InChIKey: RMRHXWOEFORNSW-DKGYAYDXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 793.07, ALogP 1.04, HBA 8, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)[C@@H](C)CC)C(N)=O
InChIKey: VLRWUAALAMAZMW-FPDJDMDVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 767.03, ALogP 0.51, HBA 8, HBD 10, PSA 279.59, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1)[C@@H](C)CC)C(N)=O
InChIKey: YLMVZIJSVOGYLF-DKGYAYDXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 787.02, ALogP 0.77, HBA 8, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccn1)[C@@H](C)CC)C(N)=O
InChIKey: GZLXUPLXIJTZFV-HLLWDDMZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 788.01, ALogP 0.17, HBA 9, HBD 10, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1)[C@@H](C)CC)C(N)=O
InChIKey: OJFIUYQVOWPWAM-HLLWDDMZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 788.01, ALogP 0.17, HBA 9, HBD 10, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(N)=O
InChIKey: MUNAFLLPRJXMKC-MBBAHBRISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 789, ALogP -0.44, HBA 10, HBD 10, PSA 305.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1O)[C@@H](C)CC)C(N)=O
InChIKey: VCFGBNRPEKBRLU-VDEVXPDQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 803.02, ALogP 0.48, HBA 9, HBD 11, PSA 299.82, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccno1)[C@@H](C)CC)C(N)=O
InChIKey: BQZRIEZJWTYOFA-DAOOESDTSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 777.97, ALogP -0.24, HBA 10, HBD 10, PSA 305.62, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1coc(C)n1)[C@@H](C)CC)C(N)=O
InChIKey: VJIFOPPNKIYSRI-VVDNQCRQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 792, ALogP 0.07, HBA 10, HBD 10, PSA 305.62, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(C)cc2)on1)[C@@H](C)CC)C(N)=O
InChIKey: AJESXLFWTRQWBV-UMURWTGRSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 868.09, ALogP 1.74, HBA 10, HBD 10, PSA 305.62, QED 0.04
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)c1ccccc1
InChIKey: QNDALXLSMHEJRW-WOPDTQHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 1.31, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: ISLICPJWFXYEIK-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3653 nM (pChEMBL 5.440000057220459)
Descriptors: MW 230.31, ALogP 1.18, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: UCCZXXXGJOTFEW-WXHSDQCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.76, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: ASGNUXKKQUDEHB-JEZHCXPESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP -0.1, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: CFUHKHMKMOLMLZ-WXHSDQCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.31, ALogP 0.88, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: HBFXJGMMCNGOMF-DGFSRKRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.66, HBA 2, HBD 2, PSA 62.12, QED 0.89
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: NLEDRNMPAROPOD-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP -1.19, HBA 3, HBD 2, PSA 89.42, QED 0.6
Compound (SMILES): CC(=O)NCCCC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: YILAWBHMNZNGFA-WOPDTQHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 0.24, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): NCCC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: ZYRUXFNFWLBSEB-VGMNWLOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP -0.33, HBA 3, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): N[C@@H](CO)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: IIYNVRMWRPKWOX-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 170.21, ALogP -1.07, HBA 3, HBD 2, PSA 66.56, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC
InChIKey: YKJMJGXSYNHGFO-DRMJLGPGSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 856, ALogP 0.47, HBA 12, HBD 10, PSA 335.87, QED 0.02
Compound (SMILES): COC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: IFBDVBSUDNILEG-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP -0.42, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): CC(C)(C)OC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: AHKXUQMUIMCLJQ-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 0.75, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): N[C@@H](CCO)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: NDUCLGQIVSMFHM-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.61
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: INKWXQUGQFFLMK-NGJRWZKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.6
Compound (SMILES): CCCC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: UNMILFXGTJBUPZ-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3257 nM (pChEMBL 5.489999771118164)
Descriptors: MW 196.29, ALogP 1.12, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: DZUGECGXOANLMB-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 196.29, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: BVAWIGJPLCUNGR-ASZYQHJZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 742.84, ALogP -0.06, HBA 10, HBD 9, PSA 306.77, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: JADMDVDOSPTJRL-ROWCBPRQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 735.84, ALogP -2.65, HBA 11, HBD 11, PSA 339.88, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1coc(C)n1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: OAFFXLNCFJIADK-JGSJVDHVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 838.75, ALogP 0.34, HBA 9, HBD 9, PSA 276.52, QED 0.04
Compound (SMILES): CC(C)(C)C[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: MOJFIJCTQBCNKC-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 210.32, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: ZIAZJBXQPKRWTO-VGMNWLOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 182.27, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: XWNZNYHCTLEHCY-JXUBOQSCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 196.29, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: XWNZNYHCTLEHCY-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 196.29, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: KPKPMCMQUNWDEQ-HRDYMLBCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 196.29, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2C[C@H]21
InChIKey: KPKPMCMQUNWDEQ-IWSPIJDZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 196.29, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCCN1
InChIKey: OMTSGNZMWSGLBO-SSDOTTSWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.1, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)Cc1cccs1
InChIKey: MUJSOOINJUNXNQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 247.32, ALogP 2.94, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)C(C(C)C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21
InChIKey: JVFAJAFCTCROPQ-MDZLAQPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 238.38, ALogP 1.86, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CC1(C)CC([C@H](N)C(=O)N2CC[C@@H]3C[C@@H]32)CC(C)(C)C1
InChIKey: RVJLKDVCEAWMIO-XBFCOCLRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 278.44, ALogP 2.79, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)Cc2cccs2)c1
InChIKey: ZDEHGLDCSPBSES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.32, ALogP 2.94, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: IUSIQPDIGXHBJQ-KEMGWIROSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.41, ALogP 1.27, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: OZYGGTPZTXULJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.29, ALogP 2.84, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: MPRWNSJLOIWVKN-HWEUJQAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.41, ALogP 0.38, HBA 4, HBD 3, PSA 86.79, QED 0.69
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H]2C[C@H]21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: IUSIQPDIGXHBJQ-SELQVJQNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 290.41, ALogP 1.27, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(F)cc1
InChIKey: RTBRTESXHJAFTI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.28, ALogP 3.07, HBA 2, HBD 1, PSA 29.1, QED 0.87