lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(F)c3)C[C@@]12C
InChIKey: DVIBYGTZNAJRGB-IOQHNNRJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.58, ALogP 6.43, HBA 4, HBD 0, PSA 47.89, QED 0.51
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: XPDKADMHVWEDIP-CABCVRRESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 355.4, ALogP -0.32, HBA 7, HBD 1, PSA 110.24, QED 0.81
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ncccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: PJNRCHOZYOKCRO-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: SRZMXUXMNPIUQE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.41, ALogP 0.29, HBA 6, HBD 1, PSA 97.35, QED 0.85
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZAUSYVOHDJOJCH-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 344.44, ALogP 1.32, HBA 5, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3ccccc3cn2)C[C@H]1C(=O)N1CCCC1
InChIKey: GDAWAZUHXHQFEX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: KNISHLONFNCZED-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3ccccc3s2)C[C@H]1C(=O)N1CCCC1
InChIKey: BKWROXBEEWYTNI-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 343.45, ALogP 1.92, HBA 4, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: VTADTKXFQBWRPB-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@H]1C(=O)N1CCCC1
InChIKey: OXMNNXNJYBRVAW-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.83, ALogP 2.11, HBA 4, HBD 1, PSA 79.78, QED 0.89
Compound (SMILES): O=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: DZTFJQARHHRPJX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of PGD2-induced signaling by inositol-phosphate assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.53, ALogP 4.3, HBA 4, HBD 1, PSA 79.61, QED 0.4
Compound (SMILES): N[C@H]1CN(Cc2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: NLRRGTULLCRUNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 324.43, ALogP 1.62, HBA 4, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): N[C@H]1CN(Cc2ccc(-n3cnnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZMVRUCRGLAMXCW-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.42, ALogP 0.04, HBA 7, HBD 1, PSA 93.17, QED 0.84
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): N[C@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: FMAPRDREHYFIMQ-SJORKVTESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.43, ALogP 0.65, HBA 6, HBD 1, PSA 80.28, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2c2ccccc2)cc1
InChIKey: RUZSSDOKRZZSMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.43, ALogP 2.87, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1
InChIKey: LONXUDVWONZAOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.42, ALogP 3.01, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HYUCGYXDBKSSCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.46, ALogP 3.18, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WZFFYRKWUPDJEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.46, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): N#Cc1cc(CN2C[C@H](N)[C@H](C(=O)N3CCCC3)C2)ccc1F
InChIKey: RAUXJRPTFVFYJX-ZBFHGGJFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.38, ALogP 1.08, HBA 4, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): N[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZEWAIPRWPQISNU-DOMZBBRYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.36, ALogP 1.35, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): N#Cc1ccc(CN2C[C@H](N)[C@H](C(=O)N3CCCC3)C2)cc1
InChIKey: MPPNBDLETVYQLF-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.39, ALogP 0.94, HBA 4, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): CC(c1ccc([N+](=O)[O-])cc1)N1C[C@H](N)[C@H](C(=O)N2CCCC2)C1
InChIKey: FVEPPGNZFFPAJK-AGIABQAESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.4, ALogP 1.54, HBA 5, HBD 1, PSA 92.71, QED 0.67
Compound (SMILES): N[C@H]1CN(Cc2ccc(-c3csnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: FLSQVTUPJGNXGP-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 1.59, HBA 6, HBD 1, PSA 75.35, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@@H]1N
InChIKey: VJDCPXRVPLDANO-KSZLIROESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.44, ALogP 0.54, HBA 7, HBD 1, PSA 104.07, QED 0.85
Compound (SMILES): CC(c1ccc(C#N)cc1)N1C[C@H](N)[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: NIUDDYDKJLAUNZ-ZKVVCRCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 1.39, HBA 5, HBD 1, PSA 97.15, QED 0.9
Compound (SMILES): Cc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)ccc1C#N
InChIKey: FWKUWRLCCHFYDK-GWAVRBHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 336.44, ALogP 2.13, HBA 5, HBD 1, PSA 93.91, QED 0.91
Compound (SMILES): Cc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)cc(C)c1C#N
InChIKey: XFLMPAVFJGLLHK-NGWLPYQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.47, ALogP 2.44, HBA 5, HBD 1, PSA 93.91, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)CC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CGZLXAWPOJSOQB-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.5, ALogP 6.15, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CN(C3CCCC3)C2)CC1
InChIKey: HIJUGYAVUFBZEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 491.66, ALogP 5.01, HBA 5, HBD 0, PSA 62.62, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)C4)CC1
InChIKey: ZGHROMVKNAMFRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 4724 nM (pChEMBL 5.329999923706055)
Descriptors: MW 351.49, ALogP 4.3, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CN(C3CCCC3)C2)CC1
InChIKey: CHQPXDFUARELSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.52, ALogP 4.31, HBA 3, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: UUWBDBIJAAXIMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 391.56, ALogP 4.96, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3Cc3ccccc3)CN(C3CCCC3)C2)CC1
InChIKey: WSRONXQDDJEMCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.62, ALogP 5.82, HBA 3, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CN(C3CCCC3)C2)CC1
InChIKey: BLZFLSJJUBJAPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.59, ALogP 3.58, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: HNKJMZFHXMPYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.61, ALogP 3.97, HBA 5, HBD 0, PSA 62.62, QED 0.72
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1
InChIKey: ANQINLYEJKOAGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 457.64, ALogP 4.36, HBA 5, HBD 0, PSA 62.62, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C3CC3)CN(C3CCCC3)C2)CC1
InChIKey: ZQIRIKUSALQZQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 455.62, ALogP 4.11, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: KXWKFHVIYLHKHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 457.64, ALogP 4.36, HBA 5, HBD 0, PSA 62.62, QED 0.67
Compound (SMILES): CC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: BLMFCUBJOMEWGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.53, ALogP 4.43, HBA 4, HBD 0, PSA 45.55, QED 0.76
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCCC1)C2
InChIKey: KXAJDCGDONSRLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 429.59, ALogP 3.72, HBA 5, HBD 0, PSA 62.62, QED 0.74
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(F)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: YLJBAIQQTOWVSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.58, ALogP 3.67, HBA 5, HBD 0, PSA 62.62, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCOCC4)ccc31)CN(C1CCCC1)C2
InChIKey: JLIFAVMXLTWROR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.56, ALogP 2.57, HBA 6, HBD 0, PSA 71.85, QED 0.74
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: ICRCDAZBGGLEAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 459.61, ALogP 3.35, HBA 6, HBD 0, PSA 71.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)C(C)C)ccc31)CN(C1CCCC1)C2
InChIKey: AORWKJYDURSPEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.58, ALogP 3.58, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCCCN(C)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CN(C2CCCC2)C1
InChIKey: OZLHJBSTXWDJKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 431.6, ALogP 3.97, HBA 5, HBD 0, PSA 62.62, QED 0.67
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCC(C)C)ccc31)CN(C1CCCC1)C2
InChIKey: YLLLJPQMVLRJGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.63, ALogP 4.22, HBA 5, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)C2
InChIKey: BHSKDPVGAWQFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 445.59, ALogP 2.82, HBA 6, HBD 0, PSA 71.85, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)C2
InChIKey: ATSXTPFBFRFWLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 459.61, ALogP 3.21, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCCO1)C2
InChIKey: WFSIPPRGSJMRMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 459.61, ALogP 3.55, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): C=CCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: MORUSKYOVHFQPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.56, ALogP 3.21, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(C)C)C2
InChIKey: JXFZJRGBOGXXQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.58, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.76
Compound (SMILES): CCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: IUOUKGJDVHEAEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.58, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: ISSNENYWKIQAMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 431.6, ALogP 3.83, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)C2
InChIKey: FXQWXZXBOMJWJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.59, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.73
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CCCCC1)C2
InChIKey: WJUVSNCUWAFSTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.67, ALogP 4.61, HBA 5, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CCC1CCCCC1)C2
InChIKey: FEUXDLQSDABYEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.69, ALogP 5, HBA 5, HBD 0, PSA 62.62, QED 0.58
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)C2
InChIKey: VHLATDWBMBTJCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.62, ALogP 4.23, HBA 5, HBD 0, PSA 62.62, QED 0.57
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIKey: GKGCLPKLLFABEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.36, ALogP 2.55, HBA 6, HBD 1, PSA 74.79, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1
InChIKey: KDQLWCWVKPPGQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 2.21, HBA 6, HBD 2, PSA 83.58, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1C
InChIKey: WMRDDSTTZQYJLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11betaHSD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.12, HBA 4, HBD 1, PSA 67.33, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(F)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: TUMHJCRNWJSMQK-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]p-Cl-DPDPE from delta opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 3, PSA 68.72, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Cl)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GICZIOLUQMFGBK-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]p-Cl-DPDPE from delta opioid receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.89, ALogP 3.45, HBA 4, HBD 3, PSA 68.72, QED 0.53
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Br)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: XIWWCBHODSBFOV-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]p-Cl-DPDPE from delta opioid receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.34, ALogP 3.55, HBA 4, HBD 3, PSA 68.72, QED 0.49
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(I)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: FQPFKUPUPZAADS-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]p-Cl-DPDPE from delta opioid receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 500.34, ALogP 3.4, HBA 4, HBD 3, PSA 68.72, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: JQUVGLLRFOSZIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 3.18, HBA 5, HBD 2, PSA 70.44, QED 0.65
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VXFJHTLURWORGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 2, PSA 79.67, QED 0.45
Compound (SMILES): Cc1cccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c1
InChIKey: YUASKPYMGRGXGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 3.15, HBA 6, HBD 1, PSA 70.88, QED 0.46
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIKey: PLHTVUFOHHOCSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.49, ALogP 3.71, HBA 7, HBD 0, PSA 84.51, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1
InChIKey: HZHGVNZFZLEQOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 306.41, ALogP 2.92, HBA 4, HBD 1, PSA 42.3, QED 0.94
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4)nc3c3ccc(F)cc3c12
InChIKey: RKEVLNISIKYNSD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 4.36, HBA 2, HBD 2, PSA 61.54, QED 0.45
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1OC
InChIKey: DYKDDVUDQHGXHA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: RPWGOHXBTFNPKI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.16, ALogP 4.03, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(OC)cc1
InChIKey: NVJMUOBUTGFIHS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: AEYSTYZWRSZGKX-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: IPJGLCUEWOQEBK-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: KXCHWLYWUDXJHT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: MUAHQHUWEQEAFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTPYZVMLKJBWRZ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: GDBZCOXYJZNNER-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: IEVRTWAYWAATLW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)n2Cc2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: GQNLLQYFQGLDRV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.46, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: PJMGMEOPUAQDQC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.45, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: ASHAXWQREVVSNC-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.44, ALogP 3.2, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: XHUGUKWVDHDLQP-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: IWWRTALIWLJHPL-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.39, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UWNIAWGZJAJVMQ-HCCKASOXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.38, ALogP 3.26, HBA 4, HBD 1, PSA 64.15, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: FABMJJIZCBJHOD-KTJHOKPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 1422.3 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.53, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIEIWOYKIDQUIF-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 943.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.55, ALogP 3.7, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCCCC1
InChIKey: RKDBPJCLTVDAHN-CPYPIWFDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.58, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2(C)C
InChIKey: PLSYXABTXUQMPK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.41, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.58
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)c1ccccc1
InChIKey: UGNOTWMFRTUFBZ-ULNPTZJRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 1.97, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: NPVRPJQNRSJGJS-VTIXCOLWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.55, ALogP 3.87, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: LCDQNPJMKVBLRS-NOBOYYATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.58, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCCCC1
InChIKey: LRNJBUPZDCHNPN-OWVIBTQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.61, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3cccs3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: LXIALTLABOSJMM-ZMBSYCPLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.56, ALogP 3.37, HBA 4, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1ccc(C(C)N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1
InChIKey: AUEHDRBMNXBWBT-NOBOYYATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.58, ALogP 4.18, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1ccc(CCN2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1C
InChIKey: CXHDLSIBBCDCEP-MIGYSTJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.61, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: WIGQKFVEAHKPIL-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 298.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): COC(=O)c1ccc(CCN2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1
InChIKey: YGHIXHGNVUQBRE-BKWJHWGASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 462.59, ALogP 3.14, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: CWHYVJWMHYDVMM-YFLLQMEXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.56, ALogP 3.08, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: IVSJNZMKHDIKEU-KBHFIQPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 778.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.59, ALogP 4.46, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: SVUNFPQZKZLWTK-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 335.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.55, ALogP 3.35, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-SZJSPXDBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)[C@](O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-NXYDZRKXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)[C@@](O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-HOUBMWHVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]21)[C@](O)(c1ccccc1)C1CCCC1
InChIKey: CWHYVJWMHYDVMM-DJCWJLACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.56, ALogP 3.08, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): CC1c2nc(C3CC3)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZTMOOPAODHLPIS-SBXXRYSUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.45, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1c2nc(C(C)(C)C)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WQRYRLFGYZCEOY-TYZXPVIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.5, ALogP 3.54, HBA 4, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Activation of ryanodine receptor in human IMR32 cells assessed as induction of calcium mobilization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.15, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: VSUIPPNTBHQYNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 420.6, ALogP 5.63, HBA 4, HBD 2, PSA 76.7, QED 0.56
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(C[C@H](F)CN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: IHIQFZIHZGMOLT-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity at hERG expressed in human embryonic kidney cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 438.59, ALogP 5.58, HBA 4, HBD 2, PSA 76.7, QED 0.55
Compound (SMILES): Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12
InChIKey: JECHSYMSTXETFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.25, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.58