lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccnc3)o2)s1
InChIKey: REQOWEPXNXAPLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.36, ALogP 3.2, HBA 7, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cc3cccnc3)o2)s1
InChIKey: LOHNHPSSJIPXKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 314.37, ALogP 3.05, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Oc3cccnc3)o2)s1
InChIKey: RLCMKGIYRDAFFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 316.34, ALogP 3.25, HBA 7, HBD 1, PSA 90.14, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Sc3cccnc3)o2)s1
InChIKey: CQBDXUUNIGWBDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.41, ALogP 3.61, HBA 7, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(-c3cccnc3)o2)s1
InChIKey: QVDJLIIRGGPQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C)o2)s1
InChIKey: IKYDUGGIPGNLRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 237.28, ALogP 2.37, HBA 5, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(CC(F)(F)F)o2)s1
InChIKey: UULIVRWXUZHWBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.28, ALogP 3.17, HBA 5, HBD 1, PSA 68.02, QED 0.95
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(CO)o2)s1
InChIKey: VZCZIGNUQTVMKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 253.28, ALogP 1.56, HBA 6, HBD 2, PSA 88.25, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)O)o2)s1
InChIKey: QNEHFCFJFTVROB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.34, ALogP 2.29, HBA 6, HBD 2, PSA 88.25, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1
InChIKey: YPRWSTYMGINCCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.37, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N(C)C)o2)s1
InChIKey: GOHGYLRSXDWDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 266.33, ALogP 2.13, HBA 6, HBD 1, PSA 71.26, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N3CCOCC3)o2)s1
InChIKey: BJRPWPBNVLIDML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.36, ALogP 1.9, HBA 7, HBD 1, PSA 80.49, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N3CCCC(O)C3)o2)s1
InChIKey: HDVSIMMLUNLLCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 322.39, ALogP 2.03, HBA 7, HBD 2, PSA 91.49, QED 0.9
Compound (SMILES): O=C(CCN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NO
InChIKey: GFMGOVIOTWUPRP-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.42, ALogP 1.82, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(CCN(CCc1ccccc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: IJWCRUOYPUTXCM-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 1.51, HBA 5, HBD 3, PSA 124.01, QED 0.44
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1
InChIKey: HTYBLKDBXIVZAV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP1 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2cccc(/C(N)=N\O)c2)cc1
InChIKey: KBDQTYYZGQNBID-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccccc2/C(N)=N\O)cc1
InChIKey: KXAXKPJNJJMWPL-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: QCUXJYDZKNLRRS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 497.57, ALogP 3.08, HBA 6, HBD 3, PSA 125.04, QED 0.28
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: OCLASTRUWMWJRA-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 533.63, ALogP 2.62, HBA 7, HBD 3, PSA 142.11, QED 0.24
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CJZYEUWWKSOBJP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP9 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 456.54, ALogP 1.23, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccccc2S(C)(=O)=O)cc1
InChIKey: CZAPPXSCRRMUPJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.54, ALogP 1.23, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccccc2)cc1
InChIKey: BLNLXTRTQKDOKQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.53, ALogP 3.11, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): COc1ccc(CCN(CC(=O)CS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MALHKIBTDUFAEN-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 457.6, ALogP 1.83, HBA 7, HBD 1, PSA 97.82, QED 0.55
Compound (SMILES): COc1ccc(CCN(CCC(=O)CS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FLRANWWYYFQVHM-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.62, ALogP 2.22, HBA 7, HBD 1, PSA 97.82, QED 0.5
Compound (SMILES): COc1ccc(CCN(CCN(O)C(N)=O)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HQFXZMNBECWIHB-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 1.1, HBA 7, HBD 2, PSA 147.31, QED 0.39
Compound (SMILES): COc1ccc(CCN(CCCS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: AFXVMBHLZCFVDO-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.61, ALogP 2.65, HBA 6, HBD 1, PSA 80.75, QED 0.57
Compound (SMILES): COc1ccc(CCN(CCS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XCPNXHGEZRNITK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 429.59, ALogP 2.26, HBA 6, HBD 1, PSA 80.75, QED 0.62
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: PVICBXRLHVHRAG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 512.59, ALogP 3.47, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)cc1
InChIKey: ACXQLYNAGJTDLR-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 542.61, ALogP 3.48, HBA 7, HBD 4, PSA 146.3, QED 0.2
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: FDYXBAVDGXDQNF-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.59, ALogP 4.49, HBA 6, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)c2ccccc2)cc1
InChIKey: MGDNMAPCGGZGCJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.4, ALogP 1.79, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)Cc2ccccc2)cc1
InChIKey: IRYIECMMELUITK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccccc2)cc1
InChIKey: RBMVHEUSIGQYTK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.45, ALogP 1.82, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)NO)c2ccccc2)cc1
InChIKey: DVKMWVDFYULORD-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.42, ALogP 2.18, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)NO)Cc2ccccc2)cc1
InChIKey: IDPOTZRCIWAWFX-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 2.17, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)NO)CCc2ccccc2)cc1
InChIKey: MDIBTWGOUZHJHG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.48, ALogP 2.21, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(F)cc2)cc1
InChIKey: YIISHVULMUIUMW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.39, ALogP 1.53, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COc1ccc(N(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: NTRZCRRBXHNIOG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 366.4, ALogP 1.4, HBA 6, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): COc1ccc(CCN(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: CJXFMZZXKYQAND-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 394.45, ALogP 1.44, HBA 6, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DLIZUGHQSJTEGJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 418.39, ALogP 2.41, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCN2CCOCC2)cc1
InChIKey: YXGHMJSGSMLQSS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.46, ALogP -0.09, HBA 7, HBD 2, PSA 108.41, QED 0.45
Compound (SMILES): CCC(C)N(CCC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AWKUOTDWYFOHIT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.41, ALogP 1.38, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CC2CCCCC2)cc1
InChIKey: NXTZCBLDIXQRPJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.47, ALogP 2.16, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccccn2)cc1
InChIKey: MOGWCBWCKYEMSJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.44, ALogP 1.22, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): COc1ccc(N(CCC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: WRMZKSJPUZZTLF-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.42, ALogP 1.79, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: VZWCHVSKNHVWHI-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 1.83, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2cccc(OC)c2)cc1
InChIKey: LJUMGEXWFSGEGC-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.48, ALogP 1.83, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHEPLSZEFQVUDW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.45, ALogP 1.73, HBA 7, HBD 2, PSA 139.08, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FEKYBYYTZCLZCW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.53, ALogP 0.47, HBA 7, HBD 3, PSA 156.1, QED 0.35
Compound (SMILES): CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)NO
InChIKey: WUOGXGXEBVNMFI-MLWJPKLSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.3, ALogP -1.93, HBA 6, HBD 6, PSA 182.13, QED 0.2
Compound (SMILES): CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CS)CC(=O)O
InChIKey: SLHBJWAKFWGTGR-MLWJPKLSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 306.34, ALogP -0.9, HBA 5, HBD 5, PSA 132.8, QED 0.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NO
InChIKey: UAEDNKACPNPDRS-VABKMULXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 555.59, ALogP -0.51, HBA 8, HBD 7, PSA 197.4, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)NO)cc1
InChIKey: SVDBKWSQQMOYMC-VIFPVBQESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.31, ALogP -0.68, HBA 6, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC(=O)O)C(=O)NO)cc1
InChIKey: FKXLMCJOOJLADK-INIZCTEOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.43, ALogP 1.23, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)c2ccccc2)cc1
InChIKey: GHZSEMJVKBAMCL-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 336.37, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(c1ccc(OCc2ccccc2)cc1)c1cc(Br)ccc1O
InChIKey: VFEGTIRUBWBAMR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.24, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CN(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KWHKSLJCISJEMS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.31, ALogP 2.7, HBA 6, HBD 3, PSA 159.75, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)N(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: ANNUUTMNLXJMLV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.41, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: MFQOVVAMFNFSGZ-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.37, ALogP 3.22, HBA 4, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): Cc1n[nH]c(=S)n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: DIAVYQVEXCPHAD-WUXMJOGZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.29, ALogP 1.4, HBA 7, HBD 1, PSA 106.18, QED 0.4
Compound (SMILES): CC1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CC(F)(F)C3)c21
InChIKey: MWFWGBCEXJTOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.44, ALogP 3.81, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl
InChIKey: NUORWOXMGSJBRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.85, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2
InChIKey: JPVZEZAJUNSTNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.89, ALogP 4.15, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1OC(F)(F)F
InChIKey: VPQPHFSKIKDKID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 496.4, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCC(F)(F)C2
InChIKey: RUNGTZFTAALHPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.44, ALogP 4.4, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIKey: SJXFOXVLISNSKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCCC2
InChIKey: QZMXWWOWMIDWTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.53, ALogP 2.43, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCN2C(=O)C2CC2)sc2c1CCCC2
InChIKey: MAQNHGITWZWAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1
InChIKey: HMLSZWJVJKHFQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.51, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1
InChIKey: ZHDSGHIHVLDCEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 2.52, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: VNJXNFKHKAGNBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.47, ALogP 4.09, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: RLOOCWASJIUZMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.14, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: SPJOFALIUYDWEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 2.75, HBA 4, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: AZPPDHHCSSDRFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 398.52, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: CNBUHFOUAFLYPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 425.55, ALogP 3.92, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: JURGDYPCLIOPQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.52, ALogP 3.53, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIKey: LBWNGSFQCGZGLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.88, ALogP 3.52, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCC2)c1ccccc1Cl
InChIKey: PXPAGYRDCRNGQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.89, ALogP 4.28, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cn1cc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IRLDBZIGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): Cc1nc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Cc1nc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-WIYYLYMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(c4ccccc4)N3)n2)cc1
InChIKey: MPQQLIGMXDXMJD-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.58, ALogP 6.88, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by functional patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AMGIVPHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-CUNXSJBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-WXVAWEFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HPOMENOMMOWITC-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.56, ALogP 4.34, HBA 6, HBD 3, PSA 92.14, QED 0.34
Compound (SMILES): Cc1nc(C2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: HDVFNFJNBVGCNA-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.51, ALogP 4.26, HBA 8, HBD 3, PSA 134.34, QED 0.33
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: FRWHMBLUCGXEQQ-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Cn1cc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)NO
InChIKey: ZBHMNPFLXLENRH-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of APN in mouse B16-BL6 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.37, ALogP 2.88, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: BAIONJILRQKEMQ-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.41, ALogP 3.4, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: GULAHLKWSRKKLP-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.34, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)NO
InChIKey: VAQKTYSRYKOURE-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.3, ALogP 1.87, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: MDWLLICHHNOYTC-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 279.34, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccs1)C(=O)NO
InChIKey: JTVZVYTVMGBYSV-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 285.37, ALogP 1.47, HBA 4, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: OCBWACJAYXFAFO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: VRQZXSUCWGBJIY-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of APN in mouse B16-BL6 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc(F)c1)C(=O)NO
InChIKey: WXFOPRULEBBAOM-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.33, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: AHEQYFRNVZSMPY-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: CBAYKXZXONVVTA-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.37, ALogP 1.71, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NO
InChIKey: JYQPTCATJPOGGL-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 297.33, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)N[C@H](C(=O)NO)c2ccccc2)cc1
InChIKey: FNYCEPQSYKUZHT-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 313.36, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)N[C@H](C(=O)NO)c2ccccc2)cc1
InChIKey: UJMVGBOQZUQFFD-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.36, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: TZGBHKOCVKUVJD-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 2.19, HBA 3, HBD 4, PSA 90.46, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: MZPFJMUWIXYFLR-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 285.3, ALogP 2.05, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc2ccccc12)C(=O)NO
InChIKey: RFGJRKGWQKGXJW-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of APN in mouse B16-BL6 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.4, ALogP 2.56, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)OCCCc1ccccc1)C(=O)NO
InChIKey: PJNKJRPNQXVIMC-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.27, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NO
InChIKey: PTWBNGNMMUMAJU-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 1.27, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO
InChIKey: XVQXSIXJZNTLKL-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.39, ALogP 1.84, HBA 3, HBD 4, PSA 90.46, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: HTZOTADSJLZINZ-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.32, ALogP 1.87, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO
InChIKey: IZGAXQJRVCSBKK-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.43, ALogP 1.55, HBA 4, HBD 4, PSA 90.46, QED 0.31
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: LZIXHKSGMXOUMQ-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.38, ALogP 2.17, HBA 3, HBD 4, PSA 90.46, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)NCCCCc1ccccc1)C(=O)NO
InChIKey: GBTDMMOIQRIWPQ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.42, ALogP 2.23, HBA 3, HBD 4, PSA 90.46, QED 0.32