lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12
InChIKey: KTMFZMIKCHNZLD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.36, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12
InChIKey: STQVIMLEHJYATM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.45, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12
InChIKey: QPOYSYKHNGGRMM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 381.45, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WSCLPRQUHNBBNR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.48, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): C=CC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WXBOQMNNKKHSNI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.43, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: JRMZFWBHWGXMJV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.45, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC(C)(C)C12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: KRYUIRYOZARVOP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 5.08, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C=CCC12CC(=O)N(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: LNAQEZNMYFJOGH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 377.44, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: TUYVEBCAXRVGSI-IFMALSPDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): C=C[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WXBOQMNNKKHSNI-CTNGQTDRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.43, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1
InChIKey: XQHMUSRSLNRVGA-TURQNECASA-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 336.24, ALogP -1.87, HBA 7, HBD 5, PSA 162.78, QED 0.36
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
InChIKey: TXDOUQMFGDSHDX-NNYOXOHSSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB (2 to 334 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 667.46, ALogP -2.81, HBA 18, HBD 8, PSA 317.62, QED 0.11
Compound (SMILES): O=c1[nH]n(-c2ccccc2)c2ncccc12
InChIKey: LQAKRSXPUIKTEV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 211.22, ALogP 1.71, HBA 3, HBD 1, PSA 50.68, QED 0.67
Compound (SMILES): COCCNc1ncnc2ccccc12
InChIKey: WKUSZUMHMJWPPR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 3000000 nM (pChEMBL 2.5199999809265137)
Descriptors: MW 203.24, ALogP 1.69, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CNc1nc2ccc(NC(C)=O)cc2s1
InChIKey: YPYAGNMJHWIZMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 770000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 221.29, ALogP 2.3, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(O)c2ccccc12
InChIKey: WOIJKOZDDUWHBG-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 223.25, ALogP 1.19, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: DNTIJCDTDDGTKN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 264.31, ALogP 2.41, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: WXPAWXCZGXNAFZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.43, ALogP 3.6, HBA 5, HBD 2, PSA 79.29, QED 0.76
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: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
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: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 210000 nM (pChEMBL 3.680000066757202)
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: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 280000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 254.24, ALogP 1.03, HBA 4, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIKey: OVXHZNUBLPBIEB-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 278.34, ALogP 1.6, HBA 4, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIKey: BVTLJYZGVOIQHN-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 338.46, ALogP 2.8, HBA 5, HBD 3, PSA 97.11, QED 0.68
Compound (SMILES): CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: FBTWWPKAGBUCIB-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 306.39, ALogP 2.25, HBA 4, HBD 3, PSA 83.12, QED 0.79
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: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 224.21, ALogP 1.02, HBA 3, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: YPEMYPUMNYOIMU-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.56, ALogP 2.64, HBA 7, HBD 5, PSA 166.95, QED 0.18
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: ULZFONRJONTZBF-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 574.68, ALogP 3.83, HBA 8, HBD 5, PSA 166.95, QED 0.1
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1
InChIKey: FVQKLUULQXPDHM-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 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 470.55, ALogP 3.33, HBA 6, HBD 4, PSA 129.65, QED 0.32
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 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(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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 29390 nM (pChEMBL 4.53000020980835)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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 FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 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(OCCN2CCOCC2)c1
InChIKey: LNUPCOUTUZFNRK-FHBSPUQQSA-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 = 9660 nM (pChEMBL 5.010000228881836)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 308.31, ALogP 1.88, HBA 5, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N(C)N(C)C3=O)CC1
InChIKey: YRRXPZLVVWQIKV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.66, ALogP 2.57, HBA 6, HBD 2, PSA 105.3, QED 0.6
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(=O)NC)sc5ccccc45)CC3)C2)C(=O)N1CC
InChIKey: LFFPVGSCIPBJQU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 540.69, ALogP 2.97, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCN2C3=O)CC1
InChIKey: ZLLJJIVOFQWDEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.67, ALogP 2.72, HBA 6, HBD 2, PSA 105.3, QED 0.58
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: GWNRGMWHAPNAQI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.67, ALogP 2.72, HBA 6, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: GHIUZGQVZZUQQY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.7, ALogP 3.11, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1
InChIKey: XHVXUSXLRJSXRC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 552.7, ALogP 3.11, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1
InChIKey: OMRLEPYMEROINB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 566.73, ALogP 3.5, HBA 6, HBD 2, PSA 105.3, QED 0.55
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCCN2C3=O)CC1
InChIKey: UIBYPQRXDJIVDV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 580.76, ALogP 3.89, HBA 6, HBD 2, PSA 105.3, QED 0.53
Compound (SMILES): Nc1ncc(Br)c2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: PDMBCGAGDFHPGP-ONOSFVFSSA-N
Target: AdoHcyase_NAD domain-containing protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: G1SVH0
Assay: S-Adenosylhomocysteine Hydrolase (SAHase) Inhibition: As a consequence of "D"-Isoneplanocin and "L"-Isoneplanocin, being isomers of Neplanocin A, which on one hand is a potent inhibitor of S-adenosylhomocysteine hydrolase (SAHase), a mechanism agreed upon as one source of its antiviral activity and on the other hand thought to contribute to cytotoxicity, the inhibitory efficiency on SAHase activity was assayed (source: rabbit erythrocytes). The inhibition of SAHase activity can be quantitated by the release of free homocysteine. SAHase from rabbit erythrocytes (Sigma) is dialyzed at 4° C. for 2 h in a buffer containing 20% glycerol and 50 mM potassium phosphate pH 7.4. The presence of adenosine deaminase insures that the reaction will proceed in the forward (hydrolysis) direction only. The enzyme preparation is incubated with or without the target compounds at different concentrations in 50 mM potassium phosphate buffer pH 7.4 for 5 minutes at 37° C. before SAH is added. The formation of homocysteine is detected using the Measure-iT thiol quantitation reagent according to the manufacturer's instructions (Life technologies, Carlsbad, Calif.). Plates are read on Spectra Max M2 (Molecular Devices).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.17, ALogP -0.03, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): O=C(NCCC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: RMKJKBCWXWSHSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.48, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.48
Compound (SMILES): O=C(NCCC1CCCNC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GKDGNKRGOJPYMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.48, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.48
Compound (SMILES): NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: LSPQVFVCYDZDQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
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): CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: JRMZFWBHWGXMJV-TZIWHRDSSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 351.45, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC(C)(C)[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: KRYUIRYOZARVOP-ZJSXRUAMSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 5.08, HBA 4, HBD 1, PSA 44.81, QED 0.79
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 FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 1570 nM (pChEMBL 5.800000190734863)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 631 nM (pChEMBL 6.199999809265137)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
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: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1675.74
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-FTKZSCHDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-ZISCYQCWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-KZTDZDCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 0.007 nM (pChEMBL 11.149999618530273)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-UBDRXLQVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)C(C)(C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: MDKIZGHFZJHYNK-DVEMTOOJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C(C)(C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: MDKIZGHFZJHYNK-MCQPXXQZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C=CCc1cc(OC)c(O)c(OC)c1
InChIKey: FWMPKHMKIJDEMJ-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 194.23, ALogP 2.14, HBA 3, HBD 1, PSA 38.69, QED 0.75
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-RBDMOPTHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
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 HCT116 cells expressing wild type p53 assessed as induction of p21 mRNA expression after 7 hrs by RT-PCR analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.48, ALogP 6.65, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1cccc2c(C(=O)N3CCC(N4CCCC5(C4)C(=O)N4CCCCN4C5=O)CC3)c(NC(N)=O)sc12
InChIKey: INYAVZRXFNEAPV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.67, ALogP 2.47, HBA 7, HBD 2, PSA 128.52, QED 0.56
Compound (SMILES): CNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: UTMWQIDAPIOTII-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 568.7, ALogP 2.73, HBA 7, HBD 2, PSA 114.53, QED 0.55
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), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 5.5 nM (pChEMBL 8.260000228881836)
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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: 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 = 7300 nM (pChEMBL 5.139999866485596)
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: 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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1CCc2cnccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZXSQHQBOVYMVGJ-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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.49, ALogP 2.78, HBA 5, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C1CCc2ccccc2N1OCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZXXQVMFRALHHSH-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.49, ALogP 2.88, HBA 5, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccnc32)CC1
InChIKey: SBDMNEFWICEEMT-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 = 1250 nM (pChEMBL 5.900000095367432)
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: 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 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cnccc32)CC1
InChIKey: PIZNIEUZHRJIAB-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GQELUVZMNVVOHX-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 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2cc(F)ccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: NLKZCVSXHKODTA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2ccc(F)cc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ABUDXXYFKLCSKO-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 = 90 nM (pChEMBL 7.050000190734863)
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: 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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccc(F)c32)CC1
InChIKey: TVMPFYXRKKJWDF-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1
InChIKey: BNPRQOXQGKPVTK-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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68