lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: XDPXPEUTHIPRLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1461.56
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2)nc1
InChIKey: PVOMYLXLUJVVNB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): COCCNc1ccc(C(=O)O)cn1
InChIKey: VWNBLUAMWKFFAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 196.21, ALogP 0.84, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCOCCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NCC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: LPLDKHIOYMXPNX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1519.64
Compound (SMILES): COCC(C)Nc1ccc(C(=O)O)cn1
InChIKey: ADZABRAFVIBOQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 210.23, ALogP 1.23, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCOCCOCCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NCC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: FWBFUNZDLGPUGQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1563.69
Compound (SMILES): O=C(O)c1ccc(NCC2CCCO2)nc1
InChIKey: XWRZUKSTUINUGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 222.24, ALogP 1.37, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(=O)O)cn1
InChIKey: XWMLEYINWKGSAC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 166.18, ALogP 0.85, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CCCN(C)c1ccc(C(=O)O)cn1
InChIKey: AJWIZXYVDOQHND-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 194.23, ALogP 1.63, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(C(=O)O)cn1
InChIKey: JWNZJVCIBXXKGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 194.23, ALogP 1.63, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): C#CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: QLUQZZRKCLEVOY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 638.68, ALogP 5.05, HBA 8, HBD 2, PSA 109.97, QED 0.15
Compound (SMILES): CCCN(CCC)c1ccc(C(=O)O)cn1
InChIKey: HZHCXUBHEMDETN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 222.29, ALogP 2.41, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCN=[N+]=[N-])nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: JVDYYNSPWHINKQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 750.77, ALogP 5.52, HBA 12, HBD 2, PSA 189.44, QED 0.06
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCN=[N+]=[N-])nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: ZYKMXDGSCXWDJN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 794.82, ALogP 5.54, HBA 13, HBD 2, PSA 198.67, QED 0.04
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCN=[N+]=[N-])nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: FMVWNXJKPZQHCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 838.88, ALogP 5.55, HBA 14, HBD 2, PSA 207.9, QED 0.03
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCN=[N+]=[N-])nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: GCOARFMWCKEZIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 882.93, ALogP 5.57, HBA 15, HBD 2, PSA 217.13, QED 0.03
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCOCCN=[N+]=[N-])nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: ZEHWRDXOSODATR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 926.98, ALogP 5.59, HBA 16, HBD 2, PSA 226.36, QED 0.02
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: OHBJKBDJMAJNKR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1389.45
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: JZDMQZSKEBDTEM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1433.5
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: NZNDLBKRQMQGED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1477.55
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: DPWQOJWZSJLMDN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1521.61
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: VPSKWCLVNXGEFS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1565.66
Compound (SMILES): C#CCNC(=O)CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCC)cc2)nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12
InChIKey: XPULMKWNGQNTJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 709.75, ALogP 4.56, HBA 9, HBD 3, PSA 139.07, QED 0.11
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCN=[N+]=[N-])nn2)Cc2ccccc2)cc1
InChIKey: AQDPYVQQMJYHEB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 821.85, ALogP 5.03, HBA 13, HBD 3, PSA 218.54, QED 0.05
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCN=[N+]=[N-])nn2)Cc2ccccc2)cc1
InChIKey: FUNDYJWBROJOKY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 865.9, ALogP 5.04, HBA 14, HBD 3, PSA 227.77, QED 0.03
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCN=[N+]=[N-])nn2)Cc2ccccc2)cc1
InChIKey: MFFPCGZKRKUNHA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 909.96, ALogP 5.06, HBA 15, HBD 3, PSA 237, QED 0.02
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCN=[N+]=[N-])nn2)Cc2ccccc2)cc1
InChIKey: AWEPLDCHTFPUBQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 954.01, ALogP 5.08, HBA 16, HBD 3, PSA 246.23, QED 0.02
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCOCCN=[N+]=[N-])nn2)Cc2ccccc2)cc1
InChIKey: MOZIIPCYCHSJIT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 998.06, ALogP 5.09, HBA 17, HBD 3, PSA 255.46, QED 0.02
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: OVRGIYJIPIGUFW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1531.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: XJIHUMXHTSUKIK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1575.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: YFMDGLOYKCFWNF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1619.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: KFWXURTYWIRTAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1663.76
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(OC)cc12
InChIKey: ZAIKPEWFCSQNQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 (unknown origin)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.47, ALogP 5.91, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIKey: BWKBVEVEQOCSCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.45, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: BCVFRJFPAFGAIY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1707.82
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(OC)cc1-2
InChIKey: ZNHVPFVYQXICIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 382.54, ALogP 6.94, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(O)cc1-2
InChIKey: UNSSGNVPLKLAPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 368.52, ALogP 6.64, HBA 3, HBD 2, PSA 49.69, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1
InChIKey: KSZWMOALLGAWTD-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: MAKLPSKEADWFJA-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: BCWFPQLVRPXRGU-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCc4ccccc4)c3)C2=O)cc1
InChIKey: FXYLPIOJECCPIZ-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc4ccccc34)C2=O)cc1
InChIKey: PCZJWZZBGVJQHA-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.43, ALogP 4.77, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc4ccccc4c3)C2=O)cc1
InChIKey: AWODTHFLZJZNRS-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.43, ALogP 4.77, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O
InChIKey: QZDNSDYYDJVQFV-SXGWCWSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.4, ALogP 3.34, HBA 6, HBD 2, PSA 104.14, QED 0.76
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1
InChIKey: OMKLGAAQSMALAO-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(O)c3)C2=O)cc1
InChIKey: VGIQJKKZERMGHY-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: HGHPGPKDIMQMJQ-SXGWCWSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 413.41, ALogP 3.08, HBA 6, HBD 2, PSA 121.21, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])ccc1O
InChIKey: YNXGQLRIDUXGJV-CSKARUKUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 352.35, ALogP 2.03, HBA 5, HBD 1, PSA 100.41, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccc(F)cc3[n+]2[O-])ccc1O
InChIKey: GYJZWFWHQZNIOB-XBXARRHUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 370.34, ALogP 2.16, HBA 5, HBD 1, PSA 100.41, QED 0.33
Compound (SMILES): Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: RRLYFJMADFFROG-SOFGYWHQSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 350.33, ALogP 2.04, HBA 5, HBD 0, PSA 89.41, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC
InChIKey: CFNHGTLEPYTDDJ-MDZDMXLPSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.4, ALogP 2.34, HBA 6, HBD 0, PSA 98.64, QED 0.27
Compound (SMILES): COc1cc(C2CC(c3c(C)[n+]([O-])c4ccc(F)cc4[n+]3[O-])=NN2)cc(OC)c1OC
InChIKey: XBOQUZAEGCHKAQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 428.42, ALogP 2.02, HBA 7, HBD 1, PSA 105.96, QED 0.49
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: RYZQKLTUQIPHKF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PAHJVMKIXDIYKN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: UNBQMUNNSLPLLQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 338.16, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: UXBYKUXVPASURW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: LNJSERBKBKMOEC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1nnn(-c2c(Br)cc(C(F)(F)F)cc2Br)c1C
InChIKey: QJMNBCZNCXOESN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 427.06, ALogP 5.07, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: YAXTZZABGYDKTP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1c(CC)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: KUXBAJOCTMNSJW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC
InChIKey: VSMLXCOYNZCZCB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.21, ALogP 5.5, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CO
InChIKey: RACLCHHASISYPU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1c(CO)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: CWUCKIADERNOQA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCl
InChIKey: FXXAEVWLAOMRSI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 0.659 nM (pChEMBL 9.180000305175781)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCc1c(CCl)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: JELPBSMFTLNZQE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: SWLVOEWTHNCIDF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: QSAXYXZBPFYFMV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: XORHKQBNMFEJKZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 338.16, ALogP 4.94, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: HOPCRSLMIVRJDL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.16, ALogP 4.89, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: ZFBFICSZKAYMMA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ADNPLDHMAVUMIW-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1347.66
Compound (SMILES): CCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UMMILIJIYFWZHO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: PKFRRJSAWUWWHN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UUHYJYZVUFBGMW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(C3CCCCC3)nn2)c(Cl)c1
InChIKey: GVROTPJHPVHTKV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.2, ALogP 5.64, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(CCCCl)nn2)c(Cl)c1
InChIKey: CVZWKJSPJYNXCC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.58, ALogP 4.76, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(-c3ccccc3)nn2)c(Cl)c1
InChIKey: BIFRWXWQOHESSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2nncc2-c2ccccc2)c(Cl)c1
InChIKey: QMZUSVDSLQQUJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=C(O)Cc1ccc2c(c1)OCCO2
InChIKey: BVRNERFWPQRVJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.08, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): Nc1c(-c2ccccc2)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PBZAEFOIGADQGW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.17, ALogP 4.84, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): C#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1
InChIKey: HDIDQXQPKFTVHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 294.19, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): C#Cc1ccc(-n2nncc2CCCC)cc1
InChIKey: WYIVVYNLIRBIMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 225.29, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIKey: PJWPWYMCLCQLBD-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIKey: HGUMOPZYRIFNRE-NVAZTIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1191.47
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: KWCDETUHFZCWEV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: VWZGDJIFNOBMMB-DYIQZKFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1290.61
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIKey: XJWOWBGWORGKJS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl
InChIKey: JOZVKTPIHGTDAV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: MXTQBPBXNQHASJ-BHEJXMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1306.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: HMZBUUAKDIVOFX-KWWDQKRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1249.55
Compound (SMILES): CCCCc1cn(-c2ccc(Br)cc2)nn1
InChIKey: QPQJBKGFJXNKHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(Br)cc1
InChIKey: QAPNXDDYQZEKGF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIKey: PHXZSQYQQURPKJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 269.27, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.85
Compound (SMILES): CCCCc1cn(-c2c(Cl)cccc2Cl)nn1
InChIKey: BYUYPLVCRBNOSV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cccc1Cl
InChIKey: YWBDXABNUZCLFT-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c(c1)OCCO2
InChIKey: REEHPTZXDPTHNZ-ZETCQYMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood after 15 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 208.21, ALogP 1.65, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ccc1Cl
InChIKey: SZEATWKNDKWXLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 387.96, ALogP 3.7, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl
InChIKey: NSYQKMCQOMBSNE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.97, ALogP 4.75, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LMDXEMFSAHAGGP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.22, ALogP 1.51, HBA 4, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: JEIGNBBMWSECEL-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.33, ALogP 2.91, HBA 5, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): CC/C=C/c1c(C(=O)O)c(OC)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: ZVEXOTDEBYJCKD-GQCTYLIASA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.34, ALogP 3.3, HBA 5, HBD 2, PSA 100.9, QED 0.75
Compound (SMILES): CCCCCC/C=C/c1c(C(=O)O)c(OC)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: OJHBMMCXQCUMLG-CSKARUKUSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.45, ALogP 4.86, HBA 5, HBD 2, PSA 100.9, QED 0.52
Compound (SMILES): O=C(O)c1cccc2cc3c(cc12)OCCO3
InChIKey: HZWFMGHQRZMBRK-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP 2.31, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(O)CC1=COc2ccccc2O1
InChIKey: TWBYZJKGHFJGLC-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.77, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(c1)OCCO2
InChIKey: JWZQJTGQFHIRFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.16, ALogP 1.16, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(O)C(=O)c1cccn1-c1ccc2c(c1)OCCO2
InChIKey: OYPNJTYZLDWWMZ-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 273.24, ALogP 1.52, HBA 5, HBD 1, PSA 77.76, QED 0.68
Compound (SMILES): O=C(O)Cc1cccn1-c1ccc2c(c1)OCCO2
InChIKey: IBIFILNFQVGVIU-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 259.26, ALogP 1.88, HBA 4, HBD 1, PSA 60.69, QED 0.91
Compound (SMILES): O=C(O)Cc1ccn(-c2ccc3c(c2)OCCO3)c1
InChIKey: XGRZLIMFDQCOFG-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.26, ALogP 1.88, HBA 4, HBD 1, PSA 60.69, QED 0.91
Compound (SMILES): O=C(O)Cc1cccn1-c1ccccc1F
InChIKey: XOJPIEDVJHMQEJ-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(O)Cc1ccn(-c2ccccc2F)c1
InChIKey: FBDSYHLMZKXXBC-UHFFFAOYSA-N
Target: Dehydrogenase/reductase SDR family member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD48
Assay: Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): C=C(c1cccc(O)c1C(=O)O)c1c(O)cccc1C(CCCCC)OC
InChIKey: UVSNEQITOWUQSW-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.45, ALogP 5.13, HBA 4, HBD 3, PSA 86.99, QED 0.53