lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 32480 nM (pChEMBL 4.489999771118164)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1
InChIKey: FPGLJBDFRLADTG-RPCRKUJJSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant PYK2 by ESI-MS analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP 6.52, HBA 6, HBD 3, PSA 98.99, QED 0.25
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant ARK5 assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant ARK5 assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C([O-])c1ccccc1O.[Na+]
InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 160.1
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): C[C@H](N)C(=O)CCCC[C@@H](C)C(=O)O
InChIKey: YBWPFLPQZXWNNM-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 1.18, HBA 3, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins before substrate addition measured after 30 mins by double-reciprocal plot analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 175.18, ALogP -2.48, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: WSOCBHDTRCSWRH-PJUICVFASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1098.03
Compound (SMILES): C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3
InChIKey: TUJQVRFWMWRMIO-GNVSMLMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O
InChIKey: JVQJPMIBFYBOEO-GXFFZTMASA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3 (unknown origin) preincubated for 10 mins followed by ATP addition by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIKey: HUXJGSHUVDWZAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.21, ALogP 1.4, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1C(=O)O
InChIKey: WZYZDHVPSZCEEP-DLBZAZTESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.46, ALogP 4.87, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
InChIKey: OSSDUQKWVVZIGP-SCGWIAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: QWQGMMRHTWIOGH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.62, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): COc1cc(O)c(C(C)=O)c(OC)c1
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Target: Phospholipase A2 alpha (SINGLE PROTEIN), Crotalus adamanteus
UniProt: P00623
Assay: Inhibition of Crotalus adamanteus venom phospholipase A2 by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.56, ALogP 4.86, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CCN1C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Concentration that causes 50% inhibition of mammalian cytosolic beta-galactosidase was determined in bovine liver
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O
InChIKey: TYALNCRUIKOKGP-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.41, ALogP 0.65, HBA 9, HBD 4, PSA 138.82, QED 0.46
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIKey: KBDSLGBFQAGHBE-MSGMIQHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 470.52, ALogP 3.14, HBA 8, HBD 0, PSA 104.57, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) wild type neuraminidase expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 35230 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora-b assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora-b assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: WSOCBHDTRCSWRH-PJUICVFASA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1098.03
Compound (SMILES): CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O
InChIKey: JVQJPMIBFYBOEO-GXFFZTMASA-N
Target: 60 kDa heat shock protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P10809
Assay: Inhibition of GroEL (unknown origin) expressed in Escherichia coli DH5 alpha preincubated for 10 mins followed by ATP addition by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIKey: HUXJGSHUVDWZAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.21, ALogP 1.4, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
InChIKey: OSSDUQKWVVZIGP-SCGWIAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: QWQGMMRHTWIOGH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.62, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): COc1cc(O)c(C(C)=O)c(OC)c1
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human synovial secretory PLA2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.56, ALogP 4.86, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CCN1C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Concentration that causes 50% inhibition of mammalian cellobiase beta-glucosidase was determined in rat intestine
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O
InChIKey: TYALNCRUIKOKGP-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7779 nM (pChEMBL 5.110000133514404)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIKey: KBDSLGBFQAGHBE-MSGMIQHVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human Caco2 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in doxorubicin IC50 at 2.2 uM incubated for 24 hrs by MTT assay
Measurement: IC50 = 19140 nM (pChEMBL 4.71999979019165)
Descriptors: MW 470.52, ALogP 3.14, HBA 8, HBD 0, PSA 104.57, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis
Measurement: Ki = 41370 nM (pChEMBL 4.380000114440918)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: WSOCBHDTRCSWRH-PJUICVFASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1098.03
Compound (SMILES): CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O
InChIKey: JVQJPMIBFYBOEO-GXFFZTMASA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HSPA1A (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
InChIKey: OSSDUQKWVVZIGP-SCGWIAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: QWQGMMRHTWIOGH-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 258.27, ALogP 2.62, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of human DNA polymerase kappa (19 to 526 residues)-mediated TLS past acrolein derived ring-opened reduced form of gamma-HOPdG lesions preincubated for 15 mins followed by DNA substrate addition measured after 30 mins in presence of dCTP and dGTP by radioactive gel-based primer extension assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 416.56, ALogP 4.86, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in Flp-In CHO cell membranes by radioligand binding assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CCN1C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Tested for competitive inhibition of rat intestinal lactase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 24730 nM (pChEMBL 4.610000133514404)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin-A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04