lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: MTRGAKUTJCSVKA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 322.41, ALogP 3.38, HBA 5, HBD 2, PSA 79.29, QED 0.6
Compound (SMILES): O=C(O)C(Oc1ccc(Br)cc1)C(=O)O
InChIKey: GZMFZHIPGZSUHI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 275.05, ALogP 1.37, HBA 3, HBD 2, PSA 83.83, QED 0.81
Compound (SMILES): COc1ccc(CC(C(=O)O)C(=O)O)cc1OC
InChIKey: NQKOQSKMBSAXTD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 254.24, ALogP 1.03, HBA 4, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): COc1ccc(CC(C(=O)O)C(=O)O)cc1
InChIKey: ZBBWIKBLGUCZOQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 224.21, ALogP 1.02, HBA 3, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCOc1ccc(OC)c(OC)c1
InChIKey: NZZUMUGHYLDOFB-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.52, ALogP 3.01, HBA 7, HBD 0, PSA 91.37, QED 0.32
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: ZXJRIOIBPFUSJT-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 638.8, ALogP 5.02, HBA 9, HBD 0, PSA 103.84, QED 0.2
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: OQDIIFAIGYOVNP-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 624.77, ALogP 4.63, HBA 9, HBD 0, PSA 103.84, QED 0.21
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1
InChIKey: IIDSDBBDZNDWCN-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 524.66, ALogP 4.89, HBA 7, HBD 1, PSA 108.16, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UQHLUAWEIKVPBH-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 679.72, ALogP 4.67, HBA 11, HBD 1, PSA 156.36, QED 0.13
Compound (SMILES): COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChIKey: MQSMWZHHUGSULF-QNGWXLTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.31, ALogP 7.07, HBA 8, HBD 0, PSA 111.16, QED 0.07
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-OZDXXITHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)cc1OC
InChIKey: ZGGYLZSNLSOTPY-MIAKESKMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 2.68, HBA 7, HBD 1, PSA 102.37, QED 0.47
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)cc1OC
InChIKey: MTEFMHRNQACAJD-MIAKESKMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 477.55, ALogP 2.52, HBA 8, HBD 1, PSA 111.6, QED 0.33
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCOc1ccc(OC)c(OC)c1
InChIKey: BWKIIBGRIIEXEZ-FXABVQRQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.58, ALogP 2.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: GESFSDKPJMZHMK-BWOAWPSSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 680.84, ALogP 4.52, HBA 10, HBD 1, PSA 124.07, QED 0.23
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-XACWCOMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-RORDBKJESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: LNUPCOUTUZFNRK-FHBSPUQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 694.87, ALogP 4.91, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2CO)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: BMHHSAHMWBFZQC-XHVASCMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 641.71, ALogP 3.25, HBA 10, HBD 3, PSA 169.13, QED 0.2
Compound (SMILES): COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.31, ALogP 1.88, HBA 5, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: LSPQVFVCYDZDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.34, ALogP 2.08, HBA 4, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCC1CCNCC1
InChIKey: KHDLQXMKXHDGOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.24, HBA 5, HBD 2, PSA 72.94, QED 0.69
Compound (SMILES): CN1CCC(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: DDJLRXRKPYHDBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.58, HBA 5, HBD 1, PSA 64.15, QED 0.7
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-UPQXCHJVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-MFRRMFKZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-NTAIMABESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-HHEUQNFPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BTIIAWONAIJMJO-DBIMRDEKSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2078.08
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IQJJQXQZYLOORU-SAMKACTFSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2030.98
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CSCMUIFPCMLUMA-QYCNBFTHSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2619.57
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HESYWIRQRLUOOY-ODXOHXFTSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KEDBEVVFRGNSBV-SNAXOQNGSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1675.74
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FUSDCENRRVBEPR-ZRCCOQOISA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1814.9
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FZIVDFAIBRZISI-SNAXOQNGSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1675.74
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BTIJKFCQUAULPU-YEPCPMPXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.48, ALogP 6.65, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: QTSFBOMORPTSJN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat ACC1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.73, ALogP 3.12, HBA 7, HBD 2, PSA 114.53, QED 0.52
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
InChIKey: NVDBBGBUTKLRSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1
InChIKey: QJMDUKSLBFAKOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.53, ALogP 4.72, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXDIUCNCCQGFAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells after 60 mins by scintillation proximity assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.51, ALogP 3.34, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): O=C1CCc2ncccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LAMDTGOBCQBCBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1CCc2cccnc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PNQNPKIDRYQUHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells after 60 mins by scintillation proximity assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VPQWKDKXRKHUGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.49, ALogP 2.78, HBA 5, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccnc32)CC1
InChIKey: SBDMNEFWICEEMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccncc32)CC1
InChIKey: OMSMDLGOLRRGGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells after 60 mins by scintillation proximity assay
Measurement: Ki > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1CCc2c(F)cccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DBXZHGCWVRWCGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2cccc(F)c2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XYOSGJOTBXWFCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1
InChIKey: BNPRQOXQGKPVTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1
InChIKey: YKMMIZDDGKTHST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIKey: LRXGBYNAHIRXGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC[C@@H]1CCCN1
InChIKey: DFSDBLHINVJRLS-INIZCTEOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.99, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): CN1CCN(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: PIJVETULRYGYCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.1, HBA 6, HBD 1, PSA 67.39, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AWAQOPSDMCQZAA-PMDSDZCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: VZAMOSHZVIQLPK-BBWRIMMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 459.54, ALogP 3.23, HBA 6, HBD 2, PSA 79.23, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: ZLQXQZSAJCOABZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 417.55, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: WDJYCRBJWBJLKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.54, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: GNOUTRNRKMHDGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1c(NC(=O)CCCCc2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: USBRYOLVHLYFPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 419.54, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCC3)cnc12
InChIKey: RJUBOKLKRKNIFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.59, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCCC3)cnc12
InChIKey: IFEFDWUIXYPIMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.62, ALogP 6.52, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCC(C)(C)O)cnc12
InChIKey: MRIYVMHCGWNLAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 447.58, ALogP 5.01, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BEDPTAFUQCHMRG-ZRCCOQOISA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1814.9
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2078.08
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUGRAEHZBWMWDM-PRHQEGESSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2159.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](OS(=O)(=O)[O-])CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XPUWRSJJBCRKGZ-QZSFBWCNSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2203.09
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MGELDFIERRFNMO-FPNKFOPHSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1675.74
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZIOZYABOKIUJFH-BNQQKVDMSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2030.98
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TXGRBENBQCQGDG-HMSNTZLCSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1628.64
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBDZBFZLJIFBDI-WXHBBJGCSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 871.08, ALogP 4.6, HBA 14, HBD 4, PSA 272.86, QED 0.12
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BAJHKOFLQYCVBI-SILZKINJSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1354.49
Compound (SMILES): CC(=O)NCCN[C@@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CC(=O)NCCN[C@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BEOMIFGRWSYREU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MMGPSEVTTKOBSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: KCTOLUIEBKZHJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.56, ALogP 6.11, HBA 5, HBD 1, PSA 83.21, QED 0.44
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: SMPZZBONSVXGRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.57, ALogP 6.71, HBA 4, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
InChIKey: ZKCIQVSIYOCDQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.54, ALogP 6.65, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIKey: KGURPWIBPCCLDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: GBJKHDVRXAVITG-UNPOXIGHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.71, ALogP 5.84, HBA 4, HBD 2, PSA 70.06, QED 0.4
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CPY3A4
Measurement: IC50 < 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55,940 from rat CB2 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1
InChIKey: BWTWHSMZCKTAOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55,940 from rat CB2 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55,940 from rat CB2 receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: NYDFDOYGLBMQBE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 6.56, HBA 5, HBD 3, PSA 142.21, QED 0.11
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: HNZRWLKHEWHKDF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.58, ALogP 7.37, HBA 6, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: JBDKNNQQNFOETC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.61, ALogP 7.43, HBA 7, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NIWPBUGERDCHNM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.36, ALogP 5.13, HBA 3, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GNSZVDTUBRFWEP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.39, ALogP 5.19, HBA 4, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: AGFTYFBCSBHJMJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.43, ALogP 6, HBA 5, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1
InChIKey: YMJGCDMKYAKFCD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.4, ALogP 5.94, HBA 4, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]
InChIKey: AIAQDSCJIHWTKR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.43, ALogP 5.82, HBA 5, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]
InChIKey: WZDNHQNARAEMKS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.46, ALogP 5.88, HBA 6, HBD 2, PSA 161.87, QED 0.15
Compound (SMILES): [N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)Nc2cc(N=[N+]=[N-])ccc2N)cc1
InChIKey: JEWHRFZEWJASIE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 365.36, ALogP 4.1, HBA 5, HBD 3, PSA 181.74, QED 0.29