lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](C)C[C@H](O)[C@@H]1C2=O
InChIKey: PIJNYABFKNAKHE-YZKPXJPOSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Mus musculus
UniProt: P47199
Assay: Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.33, ALogP 1.11, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): Cc1cc(C(=O)O)c2c(=O)c3c(O)cccc3oc2c1
InChIKey: OXSFCDRDOGJVIY-UHFFFAOYSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Mus musculus
UniProt: P47199
Assay: Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.24, ALogP 2.66, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CC1(c2cc(Br)cs2)OC(C(=O)O)=CC1=O
InChIKey: YHFHOBUUFHAIJY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1csc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: IGVRQQOEOAUGSS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): Cc1sc(C2(C)OC(C(=O)O)=CC2=O)cc1Br
InChIKey: YFPAONQFZGAYEZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.16, ALogP 2.6, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2ccsc2)OC(C(=O)O)=CC1=O
InChIKey: GRUPRIDVEUNNIP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 224.24, ALogP 1.53, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cccnc3)c(Cl)cc1NC(=O)N2
InChIKey: KBIZEWFFKYHOLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.93, ALogP 4.59, HBA 8, HBD 3, PSA 134.08, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2
InChIKey: ZUEAHWHCYOLVEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.93, ALogP 4.59, HBA 8, HBD 3, PSA 134.08, QED 0.5
Compound (SMILES): Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1
InChIKey: UMNWQJSVQOCNEM-UHFFFAOYSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Mus musculus
UniProt: P47199
Assay: Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.25, ALogP 2.04, HBA 5, HBD 4, PSA 115.06, QED 0.64
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccccc3)c(Cl)cc1NC(=O)N2
InChIKey: RYVATCQYEPXRBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 478.94, ALogP 5.2, HBA 7, HBD 3, PSA 121.19, QED 0.47
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3c[nH]cn3)c(Cl)cc1NC(=O)N2
InChIKey: UGYITSJCJJXPMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 3.92, HBA 8, HBD 4, PSA 149.87, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: IYHZCJNEODJYKB-DMCZWXATSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 494.63, ALogP 5.25, HBA 6, HBD 4, PSA 99.38, QED 0.33
Compound (SMILES): COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: BUFNPAYKUGAAAO-HLULBIOLSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.63, ALogP 6.28, HBA 5, HBD 3, PSA 79.15, QED 0.35
Compound (SMILES): CCc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: HUOYXUKHQBGESB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.26, ALogP 2.03, HBA 3, HBD 1, PSA 63.6, QED 0.89
Compound (SMILES): CC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O
InChIKey: GIOPESNBNCSBLX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.2, ALogP 2.49, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): COc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: KJRXFRPWDMVTLR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 248.23, ALogP 1.48, HBA 4, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1
InChIKey: JRSWWYITYIOHOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.79, ALogP 3.72, HBA 5, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: MYBSDQSSMZDGHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.96, ALogP 4.66, HBA 9, HBD 3, PSA 134.08, QED 0.49
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cnco3)c(Cl)cc1NC(=O)N2
InChIKey: DDTPXZJCQQTFNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.89, ALogP 4.19, HBA 9, HBD 3, PSA 147.22, QED 0.51
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1O
InChIKey: CGJIPMVTBQUUQL-GEDZTWKOSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 464.6, ALogP 5.97, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)C(O)C3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: RFLJGOACFXZRHJ-ZHIKFPNPSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.63, ALogP 4.11, HBA 7, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): CC1(c2csc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: JPZPZVVRVYTIHX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2csc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: WJDLYZAOTHNUJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1cc(C2(C)OC(C(=O)O)=CC2=O)cs1
InChIKey: NNWGOUJBCKZULC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIKey: OIJUFQYEGFLDAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.8, ALogP 3.59, HBA 6, HBD 2, PSA 109.16, QED 0.73
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIKey: VMPYQVMKFSUWQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.77, ALogP 3.2, HBA 6, HBD 2, PSA 109.16, QED 0.75
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccsc3)c(Cl)cc1NC(=O)N2
InChIKey: FJNOQFHWHVUIOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 484.97, ALogP 5.26, HBA 8, HBD 3, PSA 121.19, QED 0.46
Compound (SMILES): Cn1cncc1CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: DPZQTHVXZPQOQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.93, ALogP 3.93, HBA 9, HBD 3, PSA 139.01, QED 0.51
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O
InChIKey: OYMAGMAEFPAAGU-HKYLTJPLSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 480.6, ALogP 4.94, HBA 6, HBD 5, PSA 110.38, QED 0.31
Compound (SMILES): N#Cc1ncc2nc1OCCCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIKey: YORQHSLTMRRBGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.83, ALogP 3.98, HBA 6, HBD 2, PSA 109.16, QED 0.71
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(O)c(Cl)cc1NC(=O)N2
InChIKey: XDVWOQYVVUDERA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.8, ALogP 3.29, HBA 7, HBD 3, PSA 129.39, QED 0.59
Compound (SMILES): CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: VJPQWVRODDGGFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.85, ALogP 3.55, HBA 7, HBD 3, PSA 138.26, QED 0.63
Compound (SMILES): CN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: LQSRLSAEUXMZII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.92, ALogP 3.09, HBA 8, HBD 3, PSA 141.5, QED 0.62
Compound (SMILES): CC1(c2cccs2)OC(C(=O)O)=CC1=O
InChIKey: SZAVHIWMBRHRGF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.24, ALogP 1.53, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): CC1(c2ccc(Cl)s2)OC(C(=O)O)=CC1=O
InChIKey: OIUBTTBLZOOEFX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): Cc1ccc(C2(C)OC(C(=O)O)=CC2=O)s1
InChIKey: PXRNPXRNTIDHKJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCN)c(Cl)cc1NC(=O)N2
InChIKey: DEGQJEIORYDUEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.9, ALogP 3.31, HBA 8, HBD 3, PSA 144.41, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NC(=O)CCNC3CCCC3)c(Cl)cc1NC(=O)N2
InChIKey: BRVCVAVAWHAEFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.01, ALogP 4.45, HBA 8, HBD 4, PSA 150.29, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: XYIQIBWIEGCVQY-RWHUQTJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 408.49, ALogP 5.75, HBA 5, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): CN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: PPAWIPWQTJAKSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.87, ALogP 3.65, HBA 7, HBD 2, PSA 112.4, QED 0.73
Compound (SMILES): CCN(CC)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: RFLCBXMLCDHJCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.92, ALogP 4.43, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): COCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: LBRYDBRGZZELBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.88, ALogP 3.61, HBA 8, HBD 2, PSA 127.62, QED 0.68
Compound (SMILES): COCCOCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: FZYFYATUKIIRDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.93, ALogP 3.63, HBA 9, HBD 2, PSA 136.85, QED 0.56
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(N(CCO)CCO)c(Cl)cc1NC(=O)N2
InChIKey: SLMGUSOSJTVRIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.92, ALogP 2.38, HBA 9, HBD 4, PSA 152.86, QED 0.51
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(N3CCCCC3)c(Cl)cc1NC(=O)N2
InChIKey: PBPCMPGESUDIBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 456.93, ALogP 4.58, HBA 7, HBD 2, PSA 112.4, QED 0.65
Compound (SMILES): CN(C)CCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: ABGJWJKFXLDNGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.92, ALogP 3.53, HBA 8, HBD 2, PSA 121.63, QED 0.71
Compound (SMILES): CC(C)CCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: ZFQLPGAUHUCHHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 459.93, ALogP 5.01, HBA 7, HBD 2, PSA 118.39, QED 0.66
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(C#CCO)c(Cl)cc1NC(=O)N2
InChIKey: OMUZIMOYALNABJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.85, ALogP 2.93, HBA 7, HBD 3, PSA 129.39, QED 0.55
Compound (SMILES): CC(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTJCTQMKMCISCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.88, ALogP 3.32, HBA 7, HBD 3, PSA 129.39, QED 0.53
Compound (SMILES): CCC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIKey: SUHZZFNDVLWPTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 232.24, ALogP 1.86, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): C=CC1(C)OC(C(=O)O)=CC1=O
InChIKey: BEZMDAXHYKPOKZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 168.15, ALogP 0.5, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CCC1(C)OC(C(=O)O)=CC1=O
InChIKey: OQHSRVKUCPVSIX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.16, ALogP 0.72, HBA 3, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CC(C)CCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: NMZQZELAFWEWRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 5.4, HBA 7, HBD 2, PSA 118.39, QED 0.56
Compound (SMILES): CCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: VSKUURKJFLMGRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.85, ALogP 3.99, HBA 7, HBD 2, PSA 118.39, QED 0.76
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: DEOZMSHJULUKGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.9, ALogP 3.71, HBA 7, HBD 3, PSA 129.39, QED 0.52
Compound (SMILES): CCN(CC)CC#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: VKWOOPXFKYQJIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.97, ALogP 4.28, HBA 7, HBD 2, PSA 112.4, QED 0.63
Compound (SMILES): O=C(O)C1=CC(=O)C2(CCc3ccccc32)O1
InChIKey: UKDWWUTZAMIMJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 230.22, ALogP 1.4, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): O=C(O)C1=CC(=O)C2(CCCC2)O1
InChIKey: NNPFKCVMUBFPBR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.18, ALogP 0.87, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CC1(C2=CCCC2)OC(C(=O)O)=CC1=O
InChIKey: LDRXFNRHMPVZBO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.21, ALogP 1.42, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): CC1(C2=CCCCC2)OC(C(=O)O)=CC1=O
InChIKey: WZSGORNHMKJGII-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.24, ALogP 1.81, HBA 3, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CC(C)Oc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: OHSODMATVZZWII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.88, ALogP 4.37, HBA 7, HBD 2, PSA 118.39, QED 0.72
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCc3ccncc3)c(Cl)cc1NC(=O)N2
InChIKey: IHWGFEPTBCPNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.91, ALogP 4.56, HBA 8, HBD 2, PSA 131.28, QED 0.56
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: YYSMKAGSMQQLQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.88, ALogP 2.48, HBA 8, HBD 4, PSA 149.62, QED 0.56
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc2ccccc2c1)S(C)(=O)=O
InChIKey: BJRZSLQVXYWGEY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.43, ALogP 3.72, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccccc1-c1ccccc1)S(C)(=O)=O
InChIKey: STFSBIKCKYKMEV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.47, ALogP 4.24, HBA 5, HBD 0, PSA 89.75, QED 0.43
Compound (SMILES): Cc1ccc(COc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
InChIKey: XAHOQMQKUWVPLT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.37, ALogP 2.85, HBA 5, HBD 1, PSA 98.54, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1cc2ccccc2[nH]1
InChIKey: OSFGHYZLBDAJTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 3.68, HBA 1, HBD 2, PSA 48.65, QED 0.54
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(OC)cc3OC)C[C@@]21C
InChIKey: RXOGVAGGTAGMEV-ZYISVJEGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.58, ALogP 5.5, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): N#Cc1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: QJRKDESSUVYBDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.42, ALogP 3.42, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): COC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: WSNMWYMIZKBEKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.44, ALogP 3.33, HBA 5, HBD 2, PSA 83.24, QED 0.52
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: YDTQINPZBUBYRX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of MMP13 in rat plasma
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 2, PSA 152.78, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: KUUXOYYCQDMEFN-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in absence of glucose
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 558.34, ALogP 6.45, HBA 3, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(OC)cc3F)C[C@@]21C
InChIKey: LGNCUBQBADONFN-RGBSCXFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 452.54, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3C)C[C@@]21C
InChIKey: BEWGUGRJMZWUMI-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.59, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: SVPVCRMOALGQKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.43, ALogP 2.64, HBA 4, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CNC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: RXOGENJPRMPUAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.46, ALogP 2.9, HBA 4, HBD 3, PSA 86.04, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: WWTUVSFMSLUEKT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 552.54, ALogP 4.58, HBA 9, HBD 2, PSA 152.78, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(C)c(OC)c(C)c3)C[C@@]21C
InChIKey: KDIWUNMFIJRNSJ-GJDJGZIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.62, ALogP 5.97, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: MXXHMCILDONGHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 3.25, HBA 4, HBD 2, PSA 77.25, QED 0.55
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc2cc1CN1CCOCC1
InChIKey: SYNHRWSDSNIWGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.47, ALogP 3.93, HBA 4, HBD 3, PSA 85.62, QED 0.43
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIKey: OAYLSAHITBROEB-WKWWZUSTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.56, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)c(OC)cc3F)C[C@@]21C
InChIKey: JKAJJIWLUYWOGD-JJISONHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.54, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N(C)C)CC1
InChIKey: HQSYLZYPOZVUQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.42, ALogP 2.63, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): c1cc(-c2ccc3c(-c4cc5cc(CN6CCOCC6)ccc5[nH]4)n[nH]c3c2)[nH]n1
InChIKey: YGHPDKYRIZDBRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.47, ALogP 3.93, HBA 4, HBD 3, PSA 85.62, QED 0.43
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIKey: HOENTPHQBWBCJB-WKWWZUSTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.63, ALogP 6.06, HBA 3, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC)CC1
InChIKey: NCIJCJUMFNNPII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.42, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCC(N(C)C)C2)CC1
InChIKey: FHLOKXXBGIMGEG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.52, ALogP 2.71, HBA 5, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4cc(-c5cnsc5)ccc34)cc2cc1CN1CCCCC1
InChIKey: AXKZEVVSSSVTOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.55, ALogP 5.82, HBA 4, HBD 2, PSA 60.6, QED 0.39
Compound (SMILES): c1csc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIKey: RZHGVPDZIAXVBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.55, ALogP 5.82, HBA 4, HBD 2, PSA 60.6, QED 0.39
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: LEUWECPXLBIBOF-NZWIZOFBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)c(C)c3)C[C@@]21C
InChIKey: RGIOXPYENCJVNF-WQGUDYGMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 851.18, ALogP 9.51, HBA 7, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(C)c(OCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)c(C)c3)C[C@@]21C
InChIKey: UNRNWESLBPFXDF-BJTBHSHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 865.2, ALogP 9.82, HBA 7, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OCCO[C@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]56)cc4)cc3)C[C@@]21C
InChIKey: PKNHZTQJOQQKDG-HOMQBUEISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 913.25, ALogP 10.87, HBA 7, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): C=CCOc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1Cl
InChIKey: OCBZHBVFZWLWCD-IJZXRLSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 477.04, ALogP 6.56, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)C2CC2)CC1
InChIKey: MDBHGWAHCGEEGE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.41, ALogP 3.52, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1
InChIKey: AIDWTYRIDDCANO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.49, ALogP 4.28, HBA 5, HBD 2, PSA 78.42, QED 0.47
Compound (SMILES): Cc1cnnn1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: GVOOLHNJOQWXKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.51, ALogP 4.59, HBA 5, HBD 2, PSA 78.42, QED 0.45
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]ccc2c1
InChIKey: RBOIGEMDWWVEJC-FBCYGCLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 283.29, ALogP 2.31, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1
InChIKey: DEUPBQNMDIBCLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.5, ALogP 4.88, HBA 4, HBD 2, PSA 65.53, QED 0.45
Compound (SMILES): c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIKey: NMDXBIIYGMMZCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.49, ALogP 4.28, HBA 5, HBD 2, PSA 78.42, QED 0.47
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1
InChIKey: MIUKVPKHKILETL-FBCYGCLPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.32, ALogP 2.62, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): C=CCOc1c(C)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1Cl
InChIKey: HHEJILKHHRJADH-XCBJYZPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.07, ALogP 6.87, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): c1ccc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)cc1
InChIKey: PRNXBLOZTIGXJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.53, ALogP 6.36, HBA 2, HBD 2, PSA 47.71, QED 0.36
Compound (SMILES): OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: FNWHPLLNMLOZTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 427.51, ALogP 3.97, HBA 5, HBD 4, PSA 109.51, QED 0.34
Compound (SMILES): OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIKey: DABXYMYBOCROGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.5, ALogP 3.92, HBA 5, HBD 4, PSA 109.51, QED 0.33
Compound (SMILES): NCc1nn[nH]c1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIKey: PTTHTNNSSNKMSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.52, ALogP 3.89, HBA 5, HBD 4, PSA 115.3, QED 0.33
Compound (SMILES): C=CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: FXBNWAKVMJGXJE-GZIVZEMBSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 3.32, HBA 6, HBD 2, PSA 98.41, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O
InChIKey: CDMSQHCJYCHHAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.56, ALogP 6.08, HBA 4, HBD 3, PSA 77.17, QED 0.3
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C(=O)N2CCOCC2)CC1
InChIKey: NQRXPRNMOSAAAR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 1.1, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)C[C@@]21C
InChIKey: AYRNVJILBDPLJZ-FMHBTXFXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 492.66, ALogP 7.02, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCN(C)CC2)CC1
InChIKey: IHTVPUDBDMBUOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.5, ALogP 2.32, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: GPFNZNJLDRMIKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 2, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: NTWJEOHBQZOSKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1
InChIKey: OYCDBPDBBWJMOB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP 2.7, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CC(N)C2)CC1
InChIKey: JUGUPJDSDFGYPE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.44, ALogP 1.71, HBA 5, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(C(=O)N2CCOCC2)CC1
InChIKey: ITNUUPJRBUDGBH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2C(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: HJGGQPDQPZCYCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55