lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(N(C)C)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: KQMNNGBXJHFJAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.59, ALogP 2.69, HBA 9, HBD 2, PSA 123.48, QED 0.29
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: IGNMITXEGXOEGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 502.53, ALogP 2.5, HBA 9, HBD 2, PSA 144.03, QED 0.32
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: QTEJHXLDDDJLAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-HJJGZHSPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1555.85
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSS[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: JMBYEHMDWDTQHV-VIVICMESSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1174.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](c3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC2=O)cc1
InChIKey: OZVDGORYRFEUOV-ZZTSOFTRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1263.51
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1271.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-RABWJYHCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.98
Compound (SMILES): Clc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: RFKSUPOWTRFCKG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIKey: TXQLBWMUKBVKEC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.3, ALogP 3.04, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2
InChIKey: MNENNUUKHSBOKZ-BEOVBFIISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.82, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: YUFBSQFJPYHMTK-QUYCRGELSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.59, ALogP 8.18, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1
InChIKey: JAKBXJLCBFHUQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)nc1
InChIKey: OWUWJHDPUJMAGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2c(n1)N(CCc1ccccc1)CCc1c-2[nH]c2ccccc12
InChIKey: FKSBROWWHIJTKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1F
InChIKey: WMFOJSRDGWZYSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1cc(C)nc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BRKIQLMANMDSLF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c(I)ccnc32)cc1
InChIKey: PNLCKHKUOXMMDD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 560.23, ALogP 5.91, HBA 3, HBD 2, PSA 52.15, QED 0.31
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CCc1c[nH]c2ccccc12
InChIKey: BMXVTPILCBBLAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.82, ALogP 6.73, HBA 2, HBD 2, PSA 47.71, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-WEAPTXNRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCOC)c3)cc2c2c1ncn2C
InChIKey: HLIYWFVKEYJMNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.46, ALogP 2.81, HBA 6, HBD 3, PSA 96.86, QED 0.45
Compound (SMILES): C=CCO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIKey: UTTGOPDOLTYVJB-CWZPEEBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 556.7, ALogP 6.24, HBA 6, HBD 1, PSA 80.59, QED 0.11
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HMYBAZWTOQSPCY-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc([N+](=O)[O-])ccc4n2)CC1)O3
InChIKey: KRIGTODSZRNOTC-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 471.52, ALogP 3.96, HBA 8, HBD 0, PSA 93.86, QED 0.33
Compound (SMILES): CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: QGWBVZWPJNPMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 387.27, ALogP 4.16, HBA 6, HBD 0, PSA 70.63, QED 0.66
Compound (SMILES): CCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZQHAGKUWVXLULH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 401.3, ALogP 4.55, HBA 6, HBD 0, PSA 70.63, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: PJVZVXZGMSGYOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 400.31, ALogP 5.15, HBA 5, HBD 0, PSA 57.74, QED 0.57
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: IDEFAXMSWQNUAX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: QQRXGXBWHQIHNH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGWSIAKZEDQVBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.19, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YXKFALZVRFVXFA-QHHAFSJGSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Uncompetitive inhibition of yeast alpha-glucosidase by Lineweaver-Burk plot analysis
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 338.36, ALogP 2.66, HBA 4, HBD 5, PSA 105.58, QED 0.36
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(F)cc(Cl)c1
InChIKey: DEPZVFJRGVKNJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2sccc2c1
InChIKey: RXPBJKRWQYAHSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1csc2ccccc12
InChIKey: ZVQVWCQOAHBIGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: IVPNFBSJVQIJTD-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1
InChIKey: PUPPQMKIIHTAGP-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.45, ALogP 2.92, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1
InChIKey: AZORJLGCYRQCSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.82, ALogP 3.86, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: IKZIGILJXHWDKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human neuropeptide Y5 receptor expressed in HEK293 cells by FLIPR/Ca2+ method
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.92, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: TZJALUIVHRYQQB-XLRXWWTNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 676.67, ALogP 0.07, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3ccc(F)c(C#N)c3)C2=O)CC1
InChIKey: SDVCLZNNONYWDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 1.97, HBA 4, HBD 0, PSA 53.82, QED 0.81
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-TZIWHRDSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1
InChIKey: MJRMGLJQJOXSDU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells by dixon plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 706.79, ALogP 7.37, HBA 10, HBD 0, PSA 115.8, QED 0.08
Compound (SMILES): COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1
InChIKey: PBUJJYXSAFWNJJ-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.91, ALogP 4.8, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1c(O)cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc1O
InChIKey: BXDRTHBTGNNTEW-LEWJYISDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c(O)c1
InChIKey: DODLFMXUTHHGIM-NRFANRHFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
InChIKey: INSLEXDINMBLIJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human neuropeptide Y1 receptor expressed in CHO cells by [35]GTPgammaS assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): CC(C)c1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: CABPVRYEFMWZCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 4.07, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): c1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)nc1
InChIKey: DFNFLUGTVIQPPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WNKKIZAQIDNXQY-ADWZWCNWSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopiperazine-1-sulfonic acid from human MCH2R
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2420.95
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3c(Cl)nc4sccn34)c2c1
InChIKey: FASSZBVWSHEOJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.82, ALogP 2.22, HBA 8, HBD 1, PSA 95.28, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(S(=O)(=O)c5c(Cl)nc6sccn56)c4c3)cn2)CC1
InChIKey: SREQSZJIFSJCQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 588.12, ALogP 5.07, HBA 11, HBD 0, PSA 116.62, QED 0.29
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: GIGYMMXJSARELS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as NADPH consumption after 2 mins by spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 407.31, ALogP 5.1, HBA 3, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HERIZPADSDINJL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: QMOREXFVRNUFEF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O
InChIKey: NYZNNKMKRXQWHA-GXDHUFHOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc(-c2csnn2)cc1
InChIKey: ZVFCLQQJIURQSB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.37, ALogP 3.49, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCSC)C(N)=O)C(C)C
InChIKey: FMBGOORJEKQQLG-JUZZZACGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 856.13, ALogP 1.19, HBA 11, HBD 10, PSA 276.65, QED 0.05
Compound (SMILES): O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: XQTARQNQIVVBRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.3, ALogP 1.15, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cccn2)CC1
InChIKey: PGDZKICIZRFRTP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.4, ALogP 2.79, HBA 3, HBD 1, PSA 50.16, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: BLVRDPUKIXDEBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C\C)c2)c1
InChIKey: IDZDKMNEPBYXQX-ALCCZGGFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: LSTBCAMTBZQTCR-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 419.47, ALogP 1.44, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1
InChIKey: TWYLSOUGCHUFAB-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.85, ALogP 2.59, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)CC1
InChIKey: VFWKLRQPRKIPLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.97, ALogP 4.72, HBA 5, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccccc2)o1
InChIKey: RFJQGIYJJLWZJP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 162.15, ALogP 1.03, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2c(C)n1
InChIKey: OPCWNMLUZVXULW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.35, ALogP 4.28, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: KTYLNGVSKMMZGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.51, ALogP 2.18, HBA 6, HBD 1, PSA 60.4, QED 0.74
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCN(C)C2
InChIKey: FVPYDHLENFAFQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 329.44, ALogP 2.55, HBA 4, HBD 1, PSA 46.5, QED 0.89
Compound (SMILES): COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-VGSWGCGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12
InChIKey: QPIQPTBXCPADIC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 2.91, HBA 7, HBD 1, PSA 86.74, QED 0.44
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-RRVPVRNKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCCC2)C1
InChIKey: NOSGURMRDGOTBW-HZCBDIJESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.06, HBA 6, HBD 1, PSA 69.2, QED 0.45
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: SVLMOWSUKMWKRN-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 440.56, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: PGRIFQFOBQZFTR-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 440.56, ALogP 5.32, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1OCCO
InChIKey: LPHSYLVECBOQQS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.45, ALogP 3.51, HBA 6, HBD 2, PSA 80.68, QED 0.6
Compound (SMILES): COC[C@@H]1CCCN1N1CCN(c2cccc(Cl)c2)C1=O
InChIKey: AQPYEVVJFZDJNJ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.8, ALogP 2.61, HBA 3, HBD 0, PSA 36.02, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: RXMRMNBYCASITP-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 374.37, ALogP 3.08, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1OCCO
InChIKey: LVGQXLOFHAVOAQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): O=C1N(CCN2[C@@H]3CCC[C@H]2CC3)CCN1c1cccc(Cl)c1
InChIKey: VXTVAYBBRGJBTM-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.86, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1cccc(C2CCCN(CCN3CCN(c4cccc(Cl)c4)C3=O)C2)c1
InChIKey: CUOZZEMLTFRECQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.95, ALogP 4.47, HBA 3, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(CN1CC2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: YMMTXWRRJUTBEI-LYTHVRBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.51, ALogP 2.95, HBA 5, HBD 3, PSA 103.43, QED 0.55
Compound (SMILES): CN1C(=O)C[C@@H]2CN(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: BXLDLKVUVUTHPO-WRHNGFHOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 479.54, ALogP 2.98, HBA 5, HBD 2, PSA 94.64, QED 0.6
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: GTHODMWAZRBYGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of human EP4 receptor
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.41, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C1N(CCN2CCCC(OCc3ccccc3)C2)CCN1c1cccc(Cl)c1
InChIKey: GESNZTWIXMSIMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.95, ALogP 4.26, HBA 3, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1cccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)c1
InChIKey: WNAKEYFAGBCYGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.91, ALogP 3.77, HBA 3, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): Cc1cc2c(cn1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XYPLVWIPJIJDDL-ROXZIJFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1cccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)c1
InChIKey: NCXRDDKPZUSAQF-QRTMHTFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.55, ALogP 4.09, HBA 3, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CN(CCN1CCN(c2ccccc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: RUFBZCWKTFORNM-CXGRPWHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.53, ALogP 4.08, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccs3)cc2c1
InChIKey: UYVTVBMVQADYTA-FNORWQNLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O
InChIKey: LWZMEMOPULJQIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: ZMOKTZFOXVEKIW-KRWDZBQOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 7034 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc2c1
InChIKey: PSYPLRBBSDXLSS-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: BUNAAXHJTQLZBX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: AOUDOGUHRQTOKF-CABCVRRESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.42, ALogP 3, HBA 4, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): O=C(CCC1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: GWIDFOFQLXLIML-BBMPLOMVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.66, ALogP 5.68, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: YMAKLUCZHGNMLT-LYKKTTPLSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 2846 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: KRQHPRIBLJFGIT-LYKKTTPLSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: GJCSUYPWABPGBD-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.39, ALogP 3.24, HBA 5, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F
InChIKey: BNJKISKKEISOIC-CVEARBPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: DUSSUBQZYNSPKD-IZLXSDGUSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 7026 nM (pChEMBL 5.150000095367432)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FORYPCKUFUEFLU-ZISODDOFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: PPIXLDHQYDDLOH-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.46, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDTLYCFADICLAZ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.42, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.54