lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1
InChIKey: WIFDZDPBTTYIAM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): COc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: HDOZSQMVAHEKMW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.37, ALogP 5.54, HBA 5, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): COc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIKey: JFBACVAZUNNBSN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.37, ALogP 5.54, HBA 5, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): CC1CCCCN1C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: SKSNFGQWBQVOEF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.37, ALogP 5.27, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): CC1CCCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIKey: IIGYWSUEVKPLJQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): CC1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: ICPISJSNNMUVSU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: DDFRLGVWGVFCBF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.45, ALogP 5.99, HBA 5, HBD 0, PSA 68.73, QED 0.43
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: SCYVOHCPYWNUPP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.46, ALogP 6.35, HBA 4, HBD 0, PSA 51.66, QED 0.45
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(CO)CC1
InChIKey: SEUFQIJDZTWDLJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.37, ALogP 4.1, HBA 5, HBD 1, PSA 71.89, QED 0.84
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(O)CC1
InChIKey: CKHKKOJRCBFWTB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in Sf9 insect cells using PNPB as substrate measured after 5 mins by spectrophotometric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.34, ALogP 3.85, HBA 5, HBD 1, PSA 71.89, QED 0.87
Compound (SMILES): C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
InChIKey: XJGFVZBTNKODFQ-LURJTMIESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 phosphorylation at Tyr705 residue in human MCF7 cells preincubated for 1 hr followed by IL-6 stimulation and measured after 1 hr by Western blot analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.23, ALogP 1.81, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CC(C)C1SC(Nc2ccccc2)=NC1=O
InChIKey: XLFDGKZAEMQJBH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 234.32, ALogP 2.75, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)C1SC(Nc2ccccc2Cl)=NC1=O
InChIKey: BDYZHMXXMQJFQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 268.77, ALogP 3.41, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): CC(C)C1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Cc1ccccc1NC1=NC(=O)C(C(C)C)S1
InChIKey: WTDVJQRSTXJXKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 248.35, ALogP 3.06, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccccc2C(F)(F)F)=NC1=O
InChIKey: XZKSMGYATPQENF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.32, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): COc1ccccc1NC1=NC(=O)C(C(C)C)S1
InChIKey: CXIBKYNNOLIPLG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 264.35, ALogP 2.76, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(C)C1SC(Nc2ccc(F)cc2)=NC1=O
InChIKey: NACOMKOHQVQPTQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1SC(Nc2ccc(Oc3ccccc3)cc2)=NC1=O
InChIKey: AOERORFATRLODK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.42, ALogP 4.54, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2ccc(C3CCCCC3)cc2)=NC1=O
InChIKey: KCPXXPAUXJLANH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.47, ALogP 4.8, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccc(Cl)cc2Cl)=NC1=O
InChIKey: GTWJHNJIPBWSHB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 303.21, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2c(Cl)cccc2Cl)=NC1=O
InChIKey: JKRRGLPIPFMWLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 303.21, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2cc(F)ccc2F)=NC1=O
InChIKey: HTTPORZDMTZXKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.3, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2ccc(F)cc2F)=NC1=O
InChIKey: IFBQDAZXUSEWMA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 270.3, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): CC(C)C1SC(Nc2ccccn2)=NC1=O
InChIKey: MIDMNBLLSDSGQJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 235.31, ALogP 2.15, HBA 4, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): CC(C)C1SC(Nc2ccncc2)=NC1=O
InChIKey: TVSNOYCBEYIRPC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.31, ALogP 2.15, HBA 4, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): CC(C)C1SC(Nc2ccc3[nH]ncc3c2)=NC1=O
InChIKey: ADIGBQPNAAISHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 274.35, ALogP 2.63, HBA 4, HBD 2, PSA 70.14, QED 0.88
Compound (SMILES): Cc1nc2cc(NC3=NC(=O)C(C(C)C)S3)ccc2s1
InChIKey: VOBJTCAQNVQRFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.43, ALogP 3.67, HBA 5, HBD 1, PSA 54.35, QED 0.92
Compound (SMILES): CC(C)C1SC(Nc2cccc3[nH]ccc23)=NC1=O
InChIKey: IINIJZPGVVVBBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 273.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.25, QED 0.88
Compound (SMILES): CC(C)C1SC(Nc2cccc3cnccc23)=NC1=O
InChIKey: RGXFGAJDISETKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 285.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.35, QED 0.92
Compound (SMILES): CC1SC(Nc2ccccc2Cl)=NC1=O
InChIKey: JOEVFCJNZCDHCR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 240.72, ALogP 2.77, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCCC1
InChIKey: CLXNATXQZSWKOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 308.83, ALogP 4.33, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCC1
InChIKey: JXIPHTFNPSUXSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 294.81, ALogP 3.94, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCCC1
InChIKey: LNTPIJKTSOLDCO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 292.38, ALogP 3.82, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCC1
InChIKey: ITFSJIDPPAPJGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 278.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-SNVBAGLBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)[C@@H]1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: WVDXXZITSATFRU-YWEHKCAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 541.18, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: NICHJJOSEXYBED-AMGIVPHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 561.6, ALogP 5.68, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DPOBFORUNAFOOI-OAQYLSRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.43, ALogP 4.72, HBA 4, HBD 1, PSA 62.46, QED 0.66
Compound (SMILES): CC(C)C[C@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DPOBFORUNAFOOI-NRFANRHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.43, ALogP 4.72, HBA 4, HBD 1, PSA 62.46, QED 0.66
Compound (SMILES): CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: MOMRIRWEAKSZIE-IVAFLUGOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.45, ALogP 4.96, HBA 4, HBD 1, PSA 62.46, QED 0.63
Compound (SMILES): Cc1ccc([C@H](N)CC(C)C)c(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: BONGGUKXPVMFJN-IRCUZVAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 477.48, ALogP 5.27, HBA 4, HBD 1, PSA 62.46, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)CN)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: CHXZDXXFVJJJFD-WBPHRXDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.51, ALogP 4.08, HBA 5, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: CHXZDXXFVJJJFD-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.51, ALogP 4.08, HBA 5, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: GLNBATBKCBLDAT-JIPXPUAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 576.61, ALogP 5.38, HBA 5, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O
InChIKey: BHLYRWXGMIUIHG-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 receptor (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.4, ALogP 2.89, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC)C(N)=O
InChIKey: ZKEUDOBGDIUSRQ-MBBAHBRISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 776.98, ALogP 0.37, HBA 9, HBD 10, PSA 292.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1)[C@@H](C)CC)C(N)=O
InChIKey: BJTBSIQZWYQHHL-RARZTAELSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 827.04, ALogP 1.52, HBA 9, HBD 10, PSA 292.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1)[C@@H](C)CC)C(N)=O
InChIKey: BQCCYUKFUFRCJR-KPGVIOAXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 837.08, ALogP 1.93, HBA 8, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1)[C@@H](C)CC)C(N)=O
InChIKey: KRZOJYXLFVJWEZ-RARZTAELSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 843.11, ALogP 1.99, HBA 9, HBD 10, PSA 279.59, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccn1)[C@@H](C)CC)C(N)=O
InChIKey: GZLXUPLXIJTZFV-HLLWDDMZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 788.01, ALogP 0.17, HBA 9, HBD 10, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1)[C@@H](C)CC)C(N)=O
InChIKey: OJFIUYQVOWPWAM-HLLWDDMZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 788.01, ALogP 0.17, HBA 9, HBD 10, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(N)=O
InChIKey: MUNAFLLPRJXMKC-MBBAHBRISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 789, ALogP -0.44, HBA 10, HBD 10, PSA 305.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccno1)[C@@H](C)CC)C(N)=O
InChIKey: BQZRIEZJWTYOFA-DAOOESDTSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 777.97, ALogP -0.24, HBA 10, HBD 10, PSA 305.62, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1coc(C)n1)[C@@H](C)CC)C(N)=O
InChIKey: VJIFOPPNKIYSRI-VVDNQCRQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 792, ALogP 0.07, HBA 10, HBD 10, PSA 305.62, QED 0.04
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Cc2cccs2)c1
InChIKey: ZDEHGLDCSPBSES-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.32, ALogP 2.94, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: OZYGGTPZTXULJW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.29, ALogP 2.84, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cc1cccs1
InChIKey: BUIQDNVOPZRDAT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.35, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2cccs2)c1
InChIKey: CHNWVENRMYNFAF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.35, ALogP 2.95, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NBGQZFQREPIKMG-PONOSELZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YIMHGPSYDOGBPI-YZCVQEKWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of lipoxygenase 5 product formation from endogenous substrate in Calcium and ionophore-stimulated polymorphonuclear leukocyte
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: YJBVHJIKNLBFDX-MQURJEHKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: HMMGKOVEOFBCAU-BCDBGHSCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs by protease-enzyme coupled assay
Measurement: IC50 = 52990 nM (pChEMBL 4.28000020980835)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: JSQFOUMIWIGWDW-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 633.41, ALogP 2.82, HBA 5, HBD 5, PSA 171.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: HIBSFZGVQCRXBV-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 603.56, ALogP 1.99, HBA 5, HBD 6, PSA 187.42, QED 0.09
Compound (SMILES): NCCCCCCN(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: UXALQPRPQYILAB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.4, ALogP 5.22, HBA 4, HBD 2, PSA 92.66, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: TYIVCKPBPCBXRJ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 576.36, ALogP 3.62, HBA 4, HBD 5, PSA 137.33, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: BTNIEEZBAKYWSE-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 516.65, ALogP 1.97, HBA 4, HBD 7, PSA 168.91, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1
InChIKey: YBNTYYLISGNKJM-VJBMBRPKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 617.41, ALogP 3.31, HBA 5, HBD 6, PSA 149.36, QED 0.12
Compound (SMILES): COC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: YBYJNUPHQJASFD-CQSZACIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.44, ALogP 0.35, HBA 9, HBD 2, PSA 134.25, QED 0.55
Compound (SMILES): COC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: KBEBQIHOOJILAD-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.47, ALogP 0.74, HBA 9, HBD 2, PSA 134.25, QED 0.52
Compound (SMILES): CCCCNC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: JIYGGZBKPXFOMQ-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.54, ALogP 1.09, HBA 8, HBD 3, PSA 137.05, QED 0.4
Compound (SMILES): CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: RDULDLLMMGAAME-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.57, ALogP 1.48, HBA 8, HBD 3, PSA 137.05, QED 0.37
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCc1ccccc1
InChIKey: XCNYRQGZBZENQU-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.56, ALogP 1.49, HBA 8, HBD 3, PSA 137.05, QED 0.37
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCc1ccccc1
InChIKey: NKTAMECGPOUCQU-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.59, ALogP 1.53, HBA 8, HBD 3, PSA 137.05, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCCc1ccccc1
InChIKey: QJJFOUQOIKMQIO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.61, ALogP 1.92, HBA 8, HBD 3, PSA 137.05, QED 0.29
Compound (SMILES): CCCCNC(=O)CCn1nnnc1[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: OGPLLZODNRLPBK-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.54, ALogP 1.51, HBA 7, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): COC(=O)CCn1nnnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: AWZYAFVOPINYSN-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.46, ALogP 0.85, HBA 8, HBD 3, PSA 140.81, QED 0.48
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIKey: UDKHFRSECDGNEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.07, HBA 6, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIKey: OBRZQRFSJOTHEY-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.42, ALogP 3.29, HBA 3, HBD 3, PSA 62.44, QED 0.35
Compound (SMILES): C/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1
InChIKey: SEVVLOLBFDLICY-KEBDBYFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.92, ALogP 3.72, HBA 6, HBD 2, PSA 85.62, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSC(N)=O
InChIKey: AGIYBDIJVLUNFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: RCNRKQBMFCCLRP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1
InChIKey: SUZVYWLDXDAKRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SGPMJRPYYIJZPC-JYAZKYGWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 656.83, ALogP -2.75, HBA 9, HBD 11, PSA 296.74, QED 0.03
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: OTICCPPCQRVHEG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1
InChIKey: XPEVXKRVDAMXIT-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2)n1
InChIKey: KGOKXZYXIUFDAN-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.48, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: XWIJAYVKQBPTSI-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36