lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: MPTGUQKSZYVXOK-QXDYKJAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.88, ALogP 8.34, HBA 3, HBD 1, PSA 57.61, QED 0.22
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WGAJUWQBOPSNNC-KVCIQLCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.9, ALogP 8.73, HBA 3, HBD 1, PSA 57.61, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XKZUOKFOHVGCAU-RUYIVQJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.81, ALogP 7.57, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WQZAZXCMIFUPHJ-XJTMTCHISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.99, ALogP 9.91, HBA 3, HBD 1, PSA 57.61, QED 0.16
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FYFLFLAUGWRSNM-NCCRKMCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 501.8, ALogP 7.17, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CCCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XAXJEULNSGFUDU-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HMHUEOPFYVPOJC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP -0.29, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: CCPRCGWULGRROO-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.53, ALogP -0.12, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: QMIJXNVCZSVRKE-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 0.63, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-MNEFBYGVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-SNRMKQJTSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): C[n+]1c[nH]cc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: BLZYVFWTYKBEOQ-XSLAGTTESA-O
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.57, ALogP -2.85, HBA 7, HBD 5, PSA 204.25, QED 0.22
Compound (SMILES): CC(=O)c1cc2cc(-c3coc4cc(O)c(C(C)=O)cc34)oc2cc1O
InChIKey: XEPLVRZUMGHVMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc2oc(-c3coc4ccc(C(C)=O)c(O)c34)cc2c1O
InChIKey: OOMZWMYSDVPPNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3occc3cc12
InChIKey: RIFWZGCPXPFPAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1
InChIKey: WXBAKLJXQYICHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: XEKXTRJKFKYSSD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.44, ALogP -1.41, HBA 6, HBD 3, PSA 139.42, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Sacchrosomes using dibenzylfluorescein as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMBWWQUDQBOTPC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.47, ALogP -0.92, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: ICNQGPKTIHCJTK-UFYCRDLUSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 0.1, HBA 6, HBD 3, PSA 139.42, QED 0.51
Compound (SMILES): C=CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMZNTAWXTITBIR-JYJNAYRXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.48, ALogP -0.76, HBA 6, HBD 3, PSA 139.42, QED 0.48
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: SCMIAOSETGLCNA-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.5, ALogP -0.47, HBA 5, HBD 4, PSA 150.28, QED 0.45
Compound (SMILES): CC(=O)c1c(O)ccc2cc(-c3coc4c(C(C)=O)c(O)ccc34)oc12
InChIKey: GRJLOMBLCIZOQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Br)cc1
InChIKey: ZVYBZARCCHWNBP-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: FKCDNDBJVOQPJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 468.99, ALogP 3.39, HBA 5, HBD 2, PSA 87.2, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-TWGQIWQCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIKey: YKQRXGQZAGVEJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.48, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: PYCLIFABZLPONX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.48, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: BKSKSEWIBBBRSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.93, ALogP 2.61, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: GVVMEVSFLBMIMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: YMGCQAHDDYCKLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.99, ALogP 3.39, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): CC(C)COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FTBFMUQYFCSXAZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.69, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DTMFKONFVRUAQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RKDCMYAFNZHGPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 2.35, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: GBDVIQNWTAQROA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.81, ALogP 7.67, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XXGWXKZUQJFYPX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.71, ALogP 6.9, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIKey: YIHHIHHLBKORMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 517.15, ALogP 7.55, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIKey: BNWDCORQSCAUDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.59, ALogP 3.13, HBA 6, HBD 2, PSA 96.43, QED 0.46
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1cccc2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: JGZXXZODNQCHGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 532.77, ALogP 8.05, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): CCNC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JNFCBCJPDMSRSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.65, ALogP 5.29, HBA 2, HBD 3, PSA 70.23, QED 0.33
Compound (SMILES): CC(C)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JMTHEQXHYJDASB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.68, ALogP 5.68, HBA 2, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HQNFHCGDZPZFIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.69, ALogP 4.23, HBA 4, HBD 3, PSA 104.37, QED 0.33
Compound (SMILES): c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: PRICKWSOIKQPFF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.01, ALogP 3.78, HBA 5, HBD 2, PSA 87.2, QED 0.48
Compound (SMILES): COCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: GQXPQLZHUYKTKG-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7.4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.49, ALogP 2.32, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: UOGBJRPKRSUJRU-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of rat NEP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.93, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccccc1
InChIKey: XDKZHASGQMWGOM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.76, ALogP 5.66, HBA 4, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COCC[C@H](CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O
InChIKey: WAFMGROHMCCENJ-NZSAHSFTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7.4
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 389.49, ALogP 3.36, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(F)cc2)CCCC1)C(=O)O
InChIKey: MPWCDZKWKGSZCI-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7.4
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.47, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: GCBZVCHTUVZTEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.85, ALogP 7.48, HBA 3, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NMTXOQXUAKZDCP-VIPHMSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 708.98, ALogP 3.92, HBA 8, HBD 8, PSA 189.48, QED 0.07
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOPVCIHOPCJPSK-NDAXTYJUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 610.79, ALogP 1.19, HBA 8, HBD 8, PSA 189.48, QED 0.11
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: IWAHUQRZIUVMSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 454.96, ALogP 3, HBA 5, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LPMYMQCMDMYOIV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.61, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LKKXBMNQCDPZQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.64, ALogP 5.72, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): CCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NXGNORLTGJZGBQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): C=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQVANDSSNAAGEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.65, ALogP 5.88, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: IKZDMJSZEMDIMC-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 74320 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.37, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): C#CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SNVHWMYMDCZJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.63, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PLYDUKKPAOVOGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LVDWKYLLAAFQOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): CCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DCVGIVBKUXTIDT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): COc1ccc2cc(C(C)CCN(C)C)ccc2c1
InChIKey: IPRMMOIYEIKARW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 257.38, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: ZVKDIOGGFOIXPC-LVZFUZTISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 327.47, ALogP 5.89, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CC(CCN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: NGVZNUKOMGCFRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 329.49, ALogP 5.98, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-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 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): O=C(O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: VQXUYDXXVMFWJJ-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.46, ALogP 2.51, HBA 6, HBD 2, PSA 142.88, QED 0.64
Compound (SMILES): O=S(=O)(CCc1ccc(O)c(O)c1)CS(=O)(=O)CCc1ccc(O)c(O)c1
InChIKey: OHJIAKGUVSSPGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.47, ALogP 1.08, HBA 8, HBD 4, PSA 149.2, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: SKHGMFMQGDUNDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.38, ALogP 2.53, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=S(=O)(/C=C/c1cc(F)c(F)c(F)c1)CS(=O)(=O)/C=C/c1cc(F)c(F)c(F)c1
InChIKey: TXPAMWKPVOVSMS-ZPUQHVIOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.38, ALogP 3.95, HBA 4, HBD 0, PSA 68.28, QED 0.49
Compound (SMILES): O=S(=O)(/C=C/c1ccc2[nH]ccc2c1)CS(=O)(=O)/C=C/c1ccc2[nH]ccc2c1
InChIKey: USOFREYFBCDHMD-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 426.52, ALogP 4.08, HBA 4, HBD 2, PSA 99.86, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: CVOXRVGZXCVEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 2.66, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(Cl)cc3)C(=O)OC2)cc1
InChIKey: RGQBWWUZZZBQLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.82, ALogP 3.18, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1
InChIKey: WMMJLFPTJTUTDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.27, ALogP 3.29, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)CS(=O)(=O)/C=C/c1ccccc1
InChIKey: JDCXFKQDDVQXED-PHEQNACWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): Cc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: RMEOJVZFGHGZJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.4, ALogP 2.83, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: GUJMAVDSPAQSHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 359.4, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: CWRACEFPLPGQTB-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.34, ALogP 4.67, HBA 8, HBD 0, PSA 105.2, QED 0.37
Compound (SMILES): O=S(=O)(CCc1ccccc1)CS(=O)(=O)CCc1ccccc1
InChIKey: NNMHIDREBLVABS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 2.26, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1OCc1ccccc1)CS(=O)(=O)/C=C/c1ccccc1OCc1ccccc1
InChIKey: MMNMEJMLOUCHGP-FLFKKZLDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.69, ALogP 6.27, HBA 6, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=S(=O)(/C=C/c1cc(Cl)ccc1Cl)CS(=O)(=O)/C=C/c1cc(Cl)ccc1Cl
InChIKey: LDLIRJOFZHTDFE-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.23, ALogP 5.73, HBA 4, HBD 0, PSA 68.28, QED 0.52
Compound (SMILES): O=S(=O)(/C=C/c1ccc2c(c1)OCCO2)CS(=O)(=O)/C=C/c1ccc2c(c1)OCCO2
InChIKey: UNJDARAPEXSXAA-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.52, ALogP 2.66, HBA 8, HBD 0, PSA 105.2, QED 0.64
Compound (SMILES): COc1ccc(Br)cc1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c1cc(Br)ccc1OC
InChIKey: UBKAHCQOBKANOO-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.29, ALogP 4.66, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: VJRGAGPCQUZOLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.9, ALogP 2.22, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): COc1ccc2cc(/C(C)=C/CN(C)C)ccc2c1
InChIKey: SXEZBJPTIYEZRT-UKTHLTGXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 255.36, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCc3ccccc32)CN1)N1CCSC1
InChIKey: CCPNGQWKURSTGW-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 317.46, ALogP 1.7, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3ccccc32)CN1)N1CCSC1
InChIKey: LBYXBJFNOYPLBF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 303.43, ALogP 1.31, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc([N+](=O)[O-])ccc32)CN1)N1CCSC1
InChIKey: WLFZTWMMDBAEDM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 348.43, ALogP 1.22, HBA 6, HBD 1, PSA 78.72, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1)N1CCSC1
InChIKey: POAFWZPKEXRZQE-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.39, ALogP 1.27, HBA 6, HBD 2, PSA 87.51, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCN2[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: POUYADMPVHGEEI-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.46, ALogP 1.32, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: IYDZNFKSBRYLGE-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.42, ALogP 1.37, HBA 5, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(F)ccc32)CN1)N1CCSC1
InChIKey: OQIOHISFOWDJQG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 321.42, ALogP 1.45, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(Cl)ccc32)CN1)N1CCSC1
InChIKey: DAXKCCJCLPRCJB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 337.88, ALogP 1.97, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc(Cl)cc2)CN1)N1CCSC1
InChIKey: LRZRBAIKJZYVJT-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 311.84, ALogP 2.02, HBA 4, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChIKey: DNEZZJCGSKXMTP-DHRITJCHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying shikimate levels by double coupled assay
Measurement: Ki = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 521.62, ALogP 5.16, HBA 8, HBD 1, PSA 83.09, QED 0.22
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: BCBVPTZIDSXEEJ-DHDCSXOGSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.14, ALogP 5.18, HBA 4, HBD 2, PSA 99.85, QED 0.36
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(Br)ccc32)CN1)N1CCSC1
InChIKey: MFXIKULCYIAANA-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 382.33, ALogP 2.08, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)nc1
InChIKey: OFIKATYTXHUVBY-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 303.39, ALogP 0.63, HBA 6, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCSC1
InChIKey: GTTPYCGIEGLJPF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 186.28, ALogP 0.27, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MZGJHBJKODTIQM-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 299.37, ALogP 2.8, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccccc2)CN1)N1CCSC1
InChIKey: HWXDJSKXPYHUMC-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.39, ALogP 1.36, HBA 4, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: DHNYFQDJIGBIGL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 302.4, ALogP 1.23, HBA 5, HBD 2, PSA 68.16, QED 0.88
Compound (SMILES): O=C([C@@H]1C[C@H](NCc2ccccc2)CN1)N1CCSC1
InChIKey: HRYNSMGSTZAMMX-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 291.42, ALogP 1.04, HBA 4, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RGFGJCQSMFQBDA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.43, ALogP 0.91, HBA 5, HBD 2, PSA 68.16, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1
InChIKey: PPQPLQALPFUTPP-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 305.4, ALogP 0.68, HBA 4, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: JVJUOKQHAJHQBP-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 330.41, ALogP 0.55, HBA 5, HBD 2, PSA 85.23, QED 0.85
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: KKYYLKPGILUPOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C([C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1)N1CCSC1
InChIKey: MLHDYUANEWSPMX-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.46, ALogP 0.23, HBA 5, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: WGZZFAACLIZCRN-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 366.47, ALogP 0.1, HBA 6, HBD 2, PSA 102.3, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: VCQXILDWDGUDPR-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.42, ALogP 1.07, HBA 4, HBD 3, PSA 73.47, QED 0.78
Compound (SMILES): N#Cc1ccc(NC(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RDMXKGXXZONUAV-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 345.43, ALogP 0.94, HBA 5, HBD 3, PSA 97.26, QED 0.76