lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ADOJZMMSYUTJST-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.4, ALogP 4.35, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.49, ALogP 4.2, HBA 4, HBD 0, PSA 52.81, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2CN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: GJIHZDZOVHMYJS-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12
InChIKey: PBWBADGNVJJHFC-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cc(CN3CCN(C)CC3)ccn2)ccc2[nH]ccc12
InChIKey: YOSAIRCVRQVWFK-ONEGZZNKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: VYBWLCTUXXZJTR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(Cl)c3)[nH]2)cc1
InChIKey: FNOBOFXMKQFITR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccc(Cl)cc3)[nH]2)cc1
InChIKey: DXQXSWQHJWEHDS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3F)[nH]2)cc1
InChIKey: SEDKUKFPFUVSFM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O
InChIKey: IUSGWDAMBBJURY-DIZVHYTASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.72, ALogP 1.58, HBA 6, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MFFYKCUQFUTDCE-NGOKVRLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 542.68, ALogP 2.73, HBA 6, HBD 4, PSA 124.76, QED 0.28
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DOVQDWVPKGHVME-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 3.51, HBA 4, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: STJHLKDYKRBSBU-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.5, ALogP 3.82, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QGVWMOAEDUUCES-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.13, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: VLJQWCRIKPDSPC-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Cc1n[nH]c2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TUKCAJLEDYYBNF-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: GZZVZWYVRPVSBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.64, ALogP 3.34, HBA 7, HBD 3, PSA 141.59, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1
InChIKey: DYXSXMCLMXPWDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.57, ALogP 2.42, HBA 7, HBD 3, PSA 141.59, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: SJXBGLPWBJFAFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.66, ALogP 3.73, HBA 7, HBD 3, PSA 141.59, QED 0.35
Compound (SMILES): N#Cc1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIKey: ZBLLHXCRPWKVCY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.37, ALogP 0.9, HBA 7, HBD 2, PSA 89.76, QED 0.85
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: KUHFOMDKXOTLGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.43, ALogP 2.63, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: XJYBZBREOWBYIA-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.56, ALogP 5.49, HBA 5, HBD 2, PSA 76.97, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12
InChIKey: TWDPQJRHLMLPRP-MDZDMXLPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.59, ALogP 6.64, HBA 4, HBD 2, PSA 67.74, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(N(C)C)CC3)cc2)ccc2[nH]ccc12
InChIKey: XEHZTUCPROUDNJ-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.66, ALogP 6.18, HBA 5, HBD 2, PSA 70.98, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12
InChIKey: CLENZPTUQALSKC-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.59, ALogP 5.61, HBA 5, HBD 3, PSA 87.97, QED 0.35
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12
InChIKey: KEXXQGBZRBKVRC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.37, ALogP 4.03, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12
InChIKey: BVIWKIBBSPTOPO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccc(F)cc3)[nH]2)cc1
InChIKey: HJYHQZKVCJKWKZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3F)[nH]2)cc1
InChIKey: WLGFSKKTSSNIGE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.44, ALogP 5.43, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1
InChIKey: AGMNPVMHDNNHHQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.43, ALogP 4.51, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCC3)[nH]2)cc1
InChIKey: WQAANMZRUFVVIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.46, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCC3)[nH]2)cc1
InChIKey: OENIXTHWZWFYIV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.48, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIKey: CZCCRMUAYOHILJ-PMAMDCHESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.78, ALogP 2.22, HBA 6, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: PEWRQHFGBBTOMS-FFYZIMEISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.8, ALogP 2.61, HBA 6, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(Cn1ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: UIOBEPIHDFFNNW-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1cc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PDCGVSFZLBZTJK-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1nc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: YFPNDOUEDIRYBY-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.49, ALogP 2.33, HBA 7, HBD 3, PSA 104.96, QED 0.36
Compound (SMILES): O=C(Cc1nc2ccccc2o1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XYCBBUPJVQZGNT-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.48, ALogP 3.27, HBA 6, HBD 3, PSA 100.28, QED 0.36
Compound (SMILES): O=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: NLYCMXZJKOZPRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.54, ALogP 3.45, HBA 6, HBD 3, PSA 107.45, QED 0.52
Compound (SMILES): CN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: QDTYAPJGCLKCBC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.57, ALogP 3.79, HBA 6, HBD 2, PSA 98.66, QED 0.57
Compound (SMILES): O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ORHOSJNREFXVLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.57, ALogP 3.84, HBA 6, HBD 3, PSA 107.45, QED 0.45
Compound (SMILES): CNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: OWEYOMCWVMSOQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.46, ALogP 3.02, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CNCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: GESKFXJTJLLILS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 353.39, ALogP 2.38, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CNCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PITDIXLZXHYFAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CNCCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: JLHRDEJKVFNGBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.45, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OYUQXAOEDHJVKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIKey: OFAWVNTWBAYIQM-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.63, ALogP 4.77, HBA 6, HBD 3, PSA 91.21, QED 0.33
Compound (SMILES): COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: GFLGIZVUCFIBRB-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 437.55, ALogP 5.39, HBA 5, HBD 3, PSA 85.76, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12
InChIKey: FPSGCBWWRUZTIV-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.56, ALogP 5.49, HBA 5, HBD 2, PSA 76.97, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)c2)ccc2[nH]ccc12
InChIKey: VKWRGMLRFOFLFQ-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.59, ALogP 6.64, HBA 4, HBD 2, PSA 67.74, QED 0.35
Compound (SMILES): CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIKey: XJRHWGMMLUJUMV-DDEZQWHHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.42, ALogP 5.32, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12
InChIKey: ZXFLCNBGECGYQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12
InChIKey: PPVJQQRPTBCRFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.8, ALogP 4.2, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12
InChIKey: RVXSPZSIMZZCQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.79, ALogP 4.33, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12
InChIKey: KOUMERRMZIVPFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.75, ALogP 4.21, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIKey: XHKTUNJQDWMCIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.51, ALogP 5.68, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCCC3)[nH]2)cc1
InChIKey: PZIMJMNMONEFTO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 402.54, ALogP 6.07, HBA 2, HBD 2, PSA 65.98, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCC3CCCCC3)[nH]2)cc1
InChIKey: JBKJXYLMDCJPHL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.54, ALogP 6.07, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(C3CCCCC3)[nH]2)cc1
InChIKey: JFVQHPLFAVNTMN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 374.48, ALogP 5.61, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1
InChIKey: LJXLTARUYZNXPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.48, ALogP 4.53, HBA 3, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIKey: IURWLZDQYCTDEM-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.96, ALogP 2.84, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1
InChIKey: YCKCGNOTIFRWCX-BLBYSKFESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.74, ALogP 3.98, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@H](N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QGPQPROZQHDVAL-KBMIEXCESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.64, ALogP 3.8, HBA 5, HBD 2, PSA 101.73, QED 0.41
Compound (SMILES): O=C(Cn1cncn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: MWMXMJXDBMIQEO-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.43, ALogP 1.18, HBA 7, HBD 3, PSA 104.96, QED 0.49
Compound (SMILES): Nc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: QAJQFWYRAMOYGX-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.44, ALogP 0.76, HBA 8, HBD 4, PSA 130.98, QED 0.4
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: KYTVXLDJXMOWPN-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: OGIIQRCJSHVATM-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.5, ALogP 2.17, HBA 7, HBD 4, PSA 113.16, QED 0.41
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DSOVYVWRWSGRSN-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PSYRPGKNBHSBJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 477.61, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: IOUMMDDMHYSAMP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: MMFFLYVAVCPQHO-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 490.66, ALogP 6.18, HBA 5, HBD 2, PSA 70.98, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12
InChIKey: UJBAYCIQPBHHBB-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.59, ALogP 5.61, HBA 5, HBD 3, PSA 87.97, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12
InChIKey: JPINQKLMVKTGTL-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.63, ALogP 4.77, HBA 6, HBD 3, PSA 91.21, QED 0.33
Compound (SMILES): COCCNCc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: ZKROVQCECIHHES-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.55, ALogP 5.39, HBA 5, HBD 3, PSA 85.76, QED 0.31
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QPXHKYIKGXEZLU-GDOIFUFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AAMSRIRJJDBNAA-ISIYWYIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12
InChIKey: REESNWQQNIKZJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.82, ALogP 4.93, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: RUBSILGMNGZJMZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.79, ALogP 4.53, HBA 4, HBD 2, PSA 100.92, QED 0.52
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12
InChIKey: NJIZXSCJRDEYGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIKey: YXJSPUMBLAYELT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.91, ALogP 6.2, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): CC(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: HWZRPXOVLFEPKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.47, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(C)(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: NYMDURHSWWLOQX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: WUHNLICMJWTVIU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.47, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CC(C)(C)c1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: VDNWHLNMZRYNKW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.45, ALogP 4.86, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: AXHVEQQLKVIZLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
InChIKey: NGUMIHCAWWHVPZ-MTKOPPBXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.71, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C2(NC(C)=O)CCCC2)C1
InChIKey: GHBPZWZTVLXXSE-RFSBGUOESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.75, ALogP 4.27, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: JHRQPLYTEMBTKO-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 545.65, ALogP 4.14, HBA 5, HBD 2, PSA 101.73, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)C(F)F)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: XUQLLZRPXRLNKI-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 563.64, ALogP 4.43, HBA 5, HBD 2, PSA 101.73, QED 0.34
Compound (SMILES): Cc1csc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: SJDBLIZTGQTKNC-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(Cc1nc(-c2ccccc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: FEZCEVIDMRCUGC-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): O=C(Cc1nnc(-c2ccccc2)[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: HVYNHYHXIQXJLN-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.91, HBA 6, HBD 4, PSA 115.82, QED 0.28
Compound (SMILES): Cc1nnc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)[nH]1
InChIKey: UBDGGBIFKXIMIP-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.45, ALogP 1.56, HBA 6, HBD 4, PSA 115.82, QED 0.42
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: CLLQMGVKRYVVFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cn2)ccc2[nH]ccc12
InChIKey: KVPCAWMJGFMDHN-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 89.86, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cn2)ccc2[nH]ccc12
InChIKey: FQUIZYRWNTVYLN-SOFGYWHQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.57, ALogP 6.04, HBA 5, HBD 2, PSA 80.63, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(N(C)C)CC3)cn2)ccc2[nH]ccc12
InChIKey: VLEXKLPWUMHBQI-FNORWQNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.64, ALogP 5.58, HBA 6, HBD 2, PSA 83.87, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12
InChIKey: UYICUHDKBPIZCB-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.57, ALogP 5.01, HBA 6, HBD 3, PSA 100.86, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(C)(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDTPPOVBSGSQJY-HEYNYXLNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GCUALAPXLAAJSL-UAWOKRSRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12
InChIKey: OUSZOHRCKAHZAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.59, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCC(C)(CC)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: NHRKZINOOWUIJM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.53, ALogP 5.93, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: JKZUWZCUDKMAKA-RYTSNQFKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.75, ALogP 4.71, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CCC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: PCVULHPMCAPMCJ-RYTSNQFKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 535.77, ALogP 5.1, HBA 4, HBD 4, PSA 90.46, QED 0.29
Compound (SMILES): CCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: LVGZIFOZGQDLRO-BHSUFKTOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 549.8, ALogP 5.44, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCC3=O)C2)c1
InChIKey: ZTFBNTHPVBDCAM-BHSUFKTOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 547.78, ALogP 5.2, HBA 4, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1
InChIKey: MFPZDLDVZIAMTN-ZLESDFJESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.81, ALogP 5.59, HBA 4, HBD 3, PSA 81.67, QED 0.32