lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccccc2)(C2CCCCC2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZEUMKUUXZQOHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 452.04, ALogP 5.81, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1C
InChIKey: ORWIGVSPWXSHSJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.68, ALogP 7.29, HBA 5, HBD 1, PSA 59.06, QED 0.21
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C
InChIKey: IYEBMYHCQKAEBV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.68, ALogP 8.12, HBA 5, HBD 1, PSA 59.06, QED 0.19
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(c2ccccc2)CC1
InChIKey: PFUOHJZFGIXXQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 397.52, ALogP 4.62, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CC2CCCCC2)CC1
InChIKey: WIQPTWADILJWQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.6, ALogP 5, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)cc1
InChIKey: SSJAAASZEMFKQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.67, ALogP 8.29, HBA 4, HBD 1, PSA 41.99, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)cc1
InChIKey: FPTKRPBTMUTHRC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.72, ALogP 8.44, HBA 4, HBD 1, PSA 41.99, QED 0.29
Compound (SMILES): Cc1cccc(CN2CCC(N3CC(c4cccs4)(c4cccs4)NC3=O)CC2)c1
InChIKey: ZAACSVRUEKCICF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 437.63, ALogP 5.05, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: JWIAPHNMDBEPFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human liver PPAR alpha expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.23, ALogP 6.74, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CC(C)(C)[C@@H]1CC2OC(=O)C34OC5OC(=O)[C@H](O)C51[C@@]23CC1OC(=O)[C@](C)(O)[C@@]14O
InChIKey: CXKDMDVEHLPRGY-SEYONYFISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP -1.23, HBA 10, HBD 3, PSA 148.82, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(=O)C(=O)OC6O[C@]4(C(=O)O5)[C@]21O
InChIKey: RHHKORAMUFJXGE-FHOKLSSGSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP -0.13, HBA 9, HBD 1, PSA 125.43, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: QXTXQZFLGPPLLX-GMBFODCASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.44, ALogP 0.23, HBA 10, HBD 1, PSA 134.66, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14
InChIKey: IOAIEQUCGXRBBY-KRCNBCJPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.44, ALogP 1.12, HBA 9, HBD 0, PSA 114.43, QED 0.44
Compound (SMILES): COCO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: OBSYKXQVZZUSPC-RFISJDOASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.46, ALogP 0.49, HBA 10, HBD 1, PSA 126.82, QED 0.37
Compound (SMILES): CC1=C2C(=C[C@]34C5OC(=O)[C@@]23OC2OC(=O)[C@H](O)C24[C@H](C(C)(C)C)[C@H]5O)OC1=O
InChIKey: HCERBEGEWMAZKD-BBFKBFHISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.37, ALogP -0.3, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): COC(=O)[C@H](OC)C12C(OC)O[C@@]34C(=O)OC(C[C@H]1C(C)(C)C)[C@]23C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UNZQPJVKRCVMPC-KJCNSVPDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.5, ALogP 0.58, HBA 10, HBD 1, PSA 126.82, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@]34C5OC(=O)[C@]3(OC(O)C4[C@H](C(C)(C)C)[C@H]5O)[C@]21O
InChIKey: VMOXHQCDLLMFQI-HUBDDZJVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.38, ALogP -0.67, HBA 8, HBD 3, PSA 122.52, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C3C(=O)O[C@]4(C(=O)O5)[C@]21O
InChIKey: LYDSQQARURFTGF-UXEAUNEESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 0.57, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): COC1C[C@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC(C)=O)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: JXHBYEFNSGZTCA-DJCMAJRASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP 0.45, HBA 10, HBD 0, PSA 123.66, QED 0.35
Compound (SMILES): COC1C[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: NNTPCQLOJCHHSL-LCBLUAISSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.39, ALogP 0.54, HBA 9, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): COC(=O)/C(C)=C1\CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: JBHZPBJGJUJNJO-JIMLYZQTSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.43, ALogP 1.25, HBA 8, HBD 1, PSA 108.36, QED 0.39
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: PPRRZVBZCBFMIH-WBFVRCBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 1.18, HBA 8, HBD 1, PSA 108.36, QED 0.54
Compound (SMILES): C[C@@H]1CO[C@@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: ODJBPMBBULFPKZ-UXMMBOEGSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 0.13, HBA 8, HBD 2, PSA 111.52, QED 0.56
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: QOGPABQRGRYRDW-BWWSXPGSSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 0.61, HBA 7, HBD 2, PSA 94.45, QED 0.59
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(CO5)[C@@]12O
InChIKey: QCNOIYKETTUWMH-UTIXZKKXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP 1.08, HBA 6, HBD 2, PSA 77.38, QED 0.67
Compound (SMILES): CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: GOCUAJYOYBLQRH-UHFFFAOYSA-N
Target: ACCase (SINGLE PROTEIN), Alopecurus japonicus
UniProt: H9BT73
Assay: Inhibition of Acetyl-CoA carboxylase (ACCase) in haloxyfop-R-methyl-resistant Alopecurus japonicus (Japanese foxtail) biotype Js-R shoot extracts
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.7, ALogP 4.4, HBA 4, HBD 1, PSA 68.65, QED 0.85
Compound (SMILES): CN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: IFVRBXXBLQUPAA-FIICPOHPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.44, ALogP -2.17, HBA 11, HBD 4, PSA 160.85, QED 0.25
Compound (SMILES): CCN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UIERCQIWSNGSNJ-YQANKYRXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.47, ALogP -1.78, HBA 11, HBD 4, PSA 160.85, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5OC(=O)Cc3ccccc3)[C@@]12O
InChIKey: IYWGNBBAQNQGIC-SJSYKCSFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.54, ALogP -0.61, HBA 12, HBD 3, PSA 175.12, QED 0.32
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O
InChIKey: AMOGMTLMADGEOQ-CISXDJMXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: PTVXMWRAVPFHBG-GHGHSPCJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.44, ALogP -1.83, HBA 12, HBD 3, PSA 175.12, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)C5=O)[C@@]12O
InChIKey: YCCPUDAHBUCZQW-LFYLNOAHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.39, ALogP -2.19, HBA 11, HBD 3, PSA 165.89, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5OS(=O)(=O)C(F)(F)F)[C@@]12O
InChIKey: SGRKMMKNGLCBFP-FOIUPXKISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP -1.52, HBA 13, HBD 3, PSA 192.19, QED 0.15
Compound (SMILES): O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, mitochondrial (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24164
Assay: Inhibition of Nicotiana tobacum PPO
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.66, ALogP 4.76, HBA 4, HBD 1, PSA 89.67, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): O=C1C(=O)N(CNc2ccc3ccccc3c2)c2ccccc21
InChIKey: RGIFBNSLZLAVPT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.44, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Cl)cc2)c2ccccc21
InChIKey: WHPTVTWMXGFSRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.72, ALogP 2.94, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1C(=O)N(CNc2ccccc2Br)c2ccccc21
InChIKey: YTOQIXBNOAUXJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Br)cc2)c2ccccc21
InChIKey: ZAQVKSRGAWOLLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(O)cc1
InChIKey: AKBZVUUQHVAIOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.56, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1
InChIKey: UTYQTGGBFCQOTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-VOMFEXJBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCc1cccc2c1C(=O)C(=O)N2
InChIKey: CKFAWBMSCAGKKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Cl)c2C1=O
InChIKey: HSYFISNDMZKGRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIKey: RUGKDKWVOXRCGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.12, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCc1ccc2c(c1)NC(=O)C2=O
InChIKey: HLRUCDIVVJMXEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1=O
InChIKey: RVXLBLSGEPQBIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(F)cccc2C1=O
InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=O
InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1cccc2c1NC(=O)C2=O
InChIKey: URXIUXOJSICGOD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)C1=O
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.13, ALogP 1.84, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=O
InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 using nicked DNA substrate by kinetic assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.14, ALogP 0.52, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)C2=O
InChIKey: VYRDPBOVRAVNKT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): N[C@@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-UOYQFSTFSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of baker's yeast alpha-glucosidase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2C1=O
InChIKey: WWSWHYAXEFLETD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(Cl)ccc(Cl)c2C1=O
InChIKey: NUXYYWOWNFEMNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2C1=O
InChIKey: KIFKRDLEAQUAAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1c(C(C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O
InChIKey: GVKRFZCPICHXHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.4, ALogP 3.23, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)C1=O
InChIKey: XTXIILHWOQZVAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)C2=O
InChIKey: MWCJCUFHPFXQLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)C2=O
InChIKey: LDFQLYHDZZPAGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C2=O
InChIKey: SFWRUGVSPIELCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Br)NC(=O)C2=O
InChIKey: DQZFCBOXZKQQPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C1C(=O)N(CN2CCSCC2)c2ccccc21
InChIKey: VUDXQUPHRIDGMU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 1.22, HBA 4, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C1C(=O)N(CN2CCCCC2)c2ccccc21
InChIKey: SUNRAOPHWRLAPV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: GQEQKTGRIPEAKW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.46, ALogP 5.14, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: JLUGWHXZCKLPBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.57, ALogP 6.7, HBA 2, HBD 0, PSA 37.38, QED 0.25
Compound (SMILES): O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: ZICIZFBOAQLOTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.3, ALogP 1.45, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21
InChIKey: OGTUYARYUMRJAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.53, ALogP 4.74, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): O=C1C(=O)N(CO)c2ccccc21
InChIKey: MHGOPQDELUOKPE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.17, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cl)c2ccccc21
InChIKey: ZGPFGHSOYPBCGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.37, HBA 2, HBD 0, PSA 37.38, QED 0.45
Compound (SMILES): O=C1C(=O)N(CCBr)c2ccccc21
InChIKey: SJALPCXFOSGNST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.08, ALogP 1.61, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1C(=O)N(CCI)c2ccccc21
InChIKey: OBYVXAUONRVYHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.08, ALogP 1.65, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 189.17, ALogP 0.76, HBA 3, HBD 0, PSA 54.45, QED 0.57
Compound (SMILES): O=C1C(=O)N(C(=O)CCl)c2ccccc21
InChIKey: QIIJWWPCEHPDIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.62, ALogP 0.98, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: IHNYAHBLLCMRCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.15, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): CCCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LYWOFWNKZLWLPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.22, ALogP 1.54, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)C(=O)c2ccccc21
InChIKey: KYAMYNWIAQNFEG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.3, HBA 3, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.24, ALogP -2.69, HBA 9, HBD 5, PSA 159.51, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: KGRJPLRFGLMQMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UFTXSYLWLUWMAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
InChIKey: NKKWAKKVEVLEPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CCc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: RSHQIUJQSSPXSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: CUJLSJKIJGUGKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
InChIKey: PMOXSSDYTPGESZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 2.31, HBA 6, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UICFGOSRHHZBHZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.16, ALogP 4.87, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cccc(Br)c23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBCVNJCVWVIDED-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIKey: MDWWHBBQBHUAQF-UHFFFAOYSA-N
Target: Creatine kinase M-type (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00563
Assay: Inhibition of rabbit muscle creatine kinase by pH-stat assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.41, ALogP 5.13, HBA 4, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BVOKQKZIUWGDTK-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OISMCBJDQAPTCF-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2c[nH]c3c(Br)cccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DKKUXTZYGGOBFU-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=Cc1cc2ccccc2[nH]1
InChIKey: SBNOTUDDIXOFSN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UIPASAROPWUJRQ-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OBDCLFIHFXHMSJ-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.37, ALogP -1.03, HBA 10, HBD 5, PSA 164.56, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C)c(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: XQGKDEOQGUAZRW-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.49, ALogP 0.44, HBA 11, HBD 5, PSA 173.79, QED 0.25
Compound (SMILES): Nc1nc(OCCc2cc3ccccc3[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VWETWISDPZSJHC-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)cc3ccccc32)cc1
InChIKey: ZJDAEJJMDHYEGB-HUBRGWSESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 580.62, ALogP 1.14, HBA 13, HBD 4, PSA 187.84, QED 0.21
Compound (SMILES): COc1ccc2[nH]cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: HIDGDYNRSPJOMR-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 456.46, ALogP 0.13, HBA 11, HBD 5, PSA 173.79, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(O)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CPKNPTKTLVLFFU-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.43, ALogP -0.17, HBA 11, HBD 6, PSA 184.79, QED 0.23
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VEJNLHIDLOHNST-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.42, ALogP 0.26, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1ccccn1)c1cccs1
InChIKey: GFDOUDIYCCVPDR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCn2cnc3ccccc32)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KTEOQJBVVWABJA-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.42, ALogP -0.55, HBA 12, HBD 4, PSA 166.59, QED 0.31
Compound (SMILES): Nc1nc(OCCn2nnc3ccccc32)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DNLYYBHYIBDUCX-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.41, ALogP -1.16, HBA 13, HBD 4, PSA 179.48, QED 0.29
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RBLGZQGAVZQMSY-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1cccs1
InChIKey: UPLHUDRMLWWFRE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C(Nc1ccncc1)c1cccs1
InChIKey: RKADCAQUGVEIJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Br)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZUYSJPWNKBPSJB-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26