lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ILAMTDAWZKCEEX-RQFJBILSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 561.63, ALogP 4.4, HBA 5, HBD 0, PSA 71.85, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c2cccc(C)n2c1=O
InChIKey: ZVENEJWFSHUFTD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.31, ALogP 1.96, HBA 6, HBD 0, PSA 74.08, QED 0.81
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIKey: OSWGQTRXCSJQIK-FYYLOGMGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1
InChIKey: XKCHGWIWSSJSFU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.56, ALogP 4.75, HBA 5, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
InChIKey: ANNZORYTWNLPMI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.53, ALogP 3.41, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: ZLUPLXHYDPNXFN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.51, ALogP 2.92, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): NNc1nc(O)c2c3c(sc2n1)-c1ccccc1CC3
InChIKey: HEIIYFHUJSZIGX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 373.01 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.34, ALogP 2.45, HBA 6, HBD 3, PSA 84.06, QED 0.47
Compound (SMILES): Br.c1ccc2oc(SCc3cn4ccsc4n3)nc2c1
InChIKey: UTIUQVVXXKIAHM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 287.37, ALogP 3.83, HBA 6, HBD 0, PSA 43.33, QED 0.54
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: OUAZIUNPTUPNSM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.41, ALogP 2.99, HBA 6, HBD 0, PSA 61.19, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: XBBIEKJBXXCIMW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.89, ALogP 3.77, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: NIOHNDKHQHVLKA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Br)cn1
InChIKey: QHXYHQDJQUOFOW-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.4, ALogP 0.26, HBA 11, HBD 2, PSA 148.13, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc1OC
InChIKey: DVZOZVCZNSSHCW-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.97, HBA 6, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: YGMUMZXCMHTBPH-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29975 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.84, ALogP 5.29, HBA 5, HBD 1, PSA 56.27, QED 0.51
Compound (SMILES): CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-LJQANCHMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): C=CCNC(S)=Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2
InChIKey: UIIIHIXYOAMLOH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.52, ALogP 3.13, HBA 6, HBD 2, PSA 80.23, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: GHEYXICGZWUMLK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.54, ALogP 3.49, HBA 8, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)c1ccc2c(c1)OCCO2
InChIKey: ZNJNRLZZFJKLDJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.13, ALogP 2.24, HBA 6, HBD 0, PSA 66.24, QED 0.81
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIKey: BZMUVKVKOSUZTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.43, ALogP 4.63, HBA 1, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIKey: KTFNRHSGFOZBKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.87, ALogP 4.43, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COc1cc2cc[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1OC.O
InChIKey: SLHHHMDCNVFMBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.39, ALogP 3.77, HBA 4, HBD 0, PSA 41.02, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)cc12
InChIKey: AQCZWYSTQIBSNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.58, ALogP 4.69, HBA 6, HBD 1, PSA 80.37, QED 0.43
Compound (SMILES): O=C1N(Cc2ccccc2Cl)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: VIOLUUILROGECM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.85, ALogP 4.6, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2cc(Br)ccc2O)n1
InChIKey: VRRSSQRHDRPWHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.37, ALogP 5.42, HBA 7, HBD 1, PSA 113.86, QED 0.27
Compound (SMILES): COC(=O)/C(=C1\OC(=O)C(c2ccccc2)C1=O)c1ccccc1
InChIKey: JOFTYVPERBCMPJ-ICFOKQHNSA-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 322.32, ALogP 2.48, HBA 5, HBD 0, PSA 69.67, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)sc(-c2c(-c3cc(C)ccc3C)[nH]c3c2c(=O)[nH]c(=O)n3C)c1O
InChIKey: QPXGUHDXCDMKMP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.52, ALogP 3.76, HBA 7, HBD 3, PSA 117.18, QED 0.41
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2F)n1
InChIKey: QJACGJYHYRJJBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.35, ALogP 4.61, HBA 5, HBD 0, PSA 61.04, QED 0.54
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: ZLRKDOCPBUOGNT-LEINSFBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.53, ALogP 2.24, HBA 8, HBD 2, PSA 117.89, QED 0.49
Compound (SMILES): CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: UFAHZIUFPNSHSL-MRVPVSSYSA-O
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.27, ALogP 0.49, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O
InChIKey: CPDDZSSEAVLMRY-FEQFWAPWSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3
InChIKey: FFNIPKIPVXYTNA-QZTJIDSGSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.39, ALogP 2.52, HBA 6, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: GVEAYVLWDAFXET-ITBVKLPXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1
InChIKey: ZCWRNXRLAOMWTO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.74, ALogP 4.02, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: UFSNRTZLDJNJTH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.22, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2CCCN2[C@@H]3C(=O)c2ccccc2)cc1
InChIKey: OMZRRIFLLAJNSQ-YGFFAISXSA-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 374.44, ALogP 2.83, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIKey: WNIGTOIARPHNCO-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 359.52, ALogP 4.11, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCC(c2ccccc2)C1
InChIKey: MUYGBBOWNZCBDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.25, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccs1
InChIKey: HAQSPGUBJSYNAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.28, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2c(O)cc(OC)cc2OC)cc1
InChIKey: NOGXNAXHUOQSLC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 330.34, ALogP 2.87, HBA 6, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2
InChIKey: ZMLQJFAUSITVCF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.16, ALogP 2.47, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCC(C(N)=O)CC2)cc1
InChIKey: QXYNGIZQMWQOJY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.94, ALogP 2.67, HBA 7, HBD 1, PSA 99.16, QED 0.61
Compound (SMILES): O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1
InChIKey: DJMHJHDYEXNPEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COc1ccc(C2=NOC(CN=C(N)S)C2)cc1
InChIKey: CJKPSDCPYRQKCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.34, ALogP 1.43, HBA 4, HBD 2, PSA 69.2, QED 0.49
Compound (SMILES): COCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: VKBIJCSJYZKBIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.45, ALogP 2.73, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1
InChIKey: DGVOOLCHAWPDEU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.34, ALogP 3.22, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2nc1O
InChIKey: HQGSLGNBGZYIFD-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 447.56, ALogP 5.78, HBA 5, HBD 2, PSA 71.09, QED 0.22
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1
InChIKey: ZIJDGZRQPGLGMG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 97574 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.37, ALogP 4.41, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): O=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1cccc(F)c1
InChIKey: BBTAYXMLXCGJNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.46, ALogP 4.05, HBA 6, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): O=C(Nc1ccc2sccc2c1)c1ccc(Cl)s1
InChIKey: KXYHGNKHUGEKJC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.8, ALogP 4.87, HBA 3, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)C=C[C@@]2(C)C2CC[C@]3(C)C(=CC(=O)OC3c3ccoc3)[C@]12C
InChIKey: YIEIZLQDUWWSED-DOLNDBMESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.59, ALogP 5.14, HBA 6, HBD 1, PSA 85.97, QED 0.48
Compound (SMILES): CCN(CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1cccc(C)c1
InChIKey: FVGISKBHCGKLHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.5, ALogP 2.63, HBA 6, HBD 1, PSA 84.55, QED 0.58
Compound (SMILES): Brc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIKey: AOAHDGBJFGWFBD-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.25, ALogP 4.16, HBA 5, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc3c(cc12)CCCC3
InChIKey: AQXSRCMGLZTEEU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: APGNCGQMAUPNGB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.8, ALogP 3.58, HBA 5, HBD 0, PSA 58.85, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCC(C)CC3)c3ccccc3c2=O)c(Br)c1
InChIKey: QZICDCMQUPUHTR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.46, ALogP 4.13, HBA 5, HBD 1, PSA 88.48, QED 0.54
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc(F)cc2)cc1
InChIKey: VLSUCNDQOCTPEP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.36, ALogP 3.73, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CC1C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1
InChIKey: SPBBEFQUZYXOHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 2.67, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(F)cc1
InChIKey: STEQKVLTPRIBIQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)c(C)c4)=C3C)CC2)c(OC)c1
InChIKey: ASYKUPJMXFYIDT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.62, ALogP 4.14, HBA 6, HBD 1, PSA 97.3, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: FHDHTGFNDRKSRI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.34, ALogP 3.3, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1
InChIKey: HORGOPZNNRHDMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 2.44, HBA 6, HBD 2, PSA 103.59, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(OC)cc1
InChIKey: ZRFRQICUERWPRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.56, ALogP 4.27, HBA 7, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): Cc1n[nH]c2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIKey: KMGHBOMOPNNQRI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.86, ALogP 3.29, HBA 5, HBD 2, PSA 108.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: OHCNOTKHYZCCHX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.09, ALogP 6.27, HBA 5, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccccc3)c2c1
InChIKey: HYDNBFPCWFADEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: FMTYFBXIEDKCBH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.39, ALogP 2.15, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)CCSC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1Cl
InChIKey: GLOIHZCIKOCRCE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.96, ALogP 5.36, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: FJHSDGISPUKBLU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.49, ALogP 3.76, HBA 8, HBD 2, PSA 117.43, QED 0.38
Compound (SMILES): CCc1ccccc1OCCSc1nc(-c2cccs2)nc2cc(=O)[nH]n12
InChIKey: MUBCVLKNSQCHFD-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.51, ALogP 3.88, HBA 7, HBD 1, PSA 72.28, QED 0.38
Compound (SMILES): COc1ccc(OC)c(N/C=C2/CCCCC2=O)c1
InChIKey: ITVQURZJQQGRHF-KHPPLWFESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.32, ALogP 3.14, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21
InChIKey: CQYUJQLWWXSHEK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.74, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QECYXZZAYWHQKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 3.32, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O
InChIKey: PYYGJCYIQDJBDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.31, ALogP 6.85, HBA 3, HBD 2, PSA 43.7, QED 0.47
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c1
InChIKey: BUQYIAMDXXZPFX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.53, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): Oc1nc2cc(NCc3ccccc3OCc3ccccc3Cl)ccc2[nH]1
InChIKey: MICKUTSGRGWCQD-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04303
Assay: Processive DNA synthesis assay: Processive DNA synthesis was assessed by two types of assays: the Rapid Plate Assay and the M13 assay. The Rapid Plate Assay was performed as previously described. Briefly, a 5′-biotinylated 100-nucleotide template that contains adenines only at its 5′ distal end was annealed with a 15-nucleotide primer to its 3′ end and attached to streptavidin-coated 96-plate wells (Roche Applied Science). DNA synthesis was carried out in 50 μL reaction mixture containing 100 mM (NH)2S04, 20 mM Tris-HCl (pH 7.5), 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 μg/ml BSA, 5 μM dATP, 5 μM dCTP, 5 μM dGTP, 1 μM digoxigenin-11-dUTP, and E9/A20/D4 proteins. The TNT reticulocyte lysate or in vitro translated luciferase was used as a negative control. After incubation at 37° C. for 30 min, the plate was washed extensively with phosphate-buffered saline (PBS). The wells were then incubated with anti-digoxigenin-peroxidase antibody (Roche) for 1 h at 37° C., followed by washing with PBS. The substrate 2,2′-azino-bis(3-ethylbenzthiazoline)-sulfonate (Roche) was added, and plates were gently rocked to allow color development. DNA synthesis was quantified by measuring the absorbance of each reaction at 405 nm with a microplate reader (Tecan).
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 379.85, ALogP 5.11, HBA 4, HBD 3, PSA 70.17, QED 0.43
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: APZDUZOMSZRDJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.27, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1
InChIKey: IBTVECZJKBMLHS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.52, ALogP 4.75, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): COCC(C)OC(=O)/C(C#N)=C\c1coc2ccc(C)cc2c1=O
InChIKey: TVOBMKFZGKKXRA-QPEQYQDCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.34, ALogP 2.59, HBA 6, HBD 0, PSA 89.53, QED 0.48
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)Nc2cccc(Cl)c2)c(N)c1C(N)=O
InChIKey: VMIKLEFBIGZGNY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.89, ALogP 4.39, HBA 5, HBD 4, PSA 110.24, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)cc1
InChIKey: BPTQYFJQMGCOQZ-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.64, ALogP 3.85, HBA 7, HBD 3, PSA 116.65, QED 0.25
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-DTIBNGPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
Compound (SMILES): CC[n+]1c(/C=C(/C)SC)sc2ccccc21.COS(=O)(=O)[O-]
InChIKey: ZCSKTZQGRNBZTP-KVVVOXFISA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.41, ALogP 3.93, HBA 2, HBD 0, PSA 3.88, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: XNZXSCZZYSVZDE-UHFFFAOYSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.44, ALogP 3.71, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=NNc1nc2ccccc2n1Cc1ccccc1
InChIKey: AEBATSBJPQQUKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 252.28, ALogP 3.18, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)n1
InChIKey: CPDXRDWIQVHBGS-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.44, ALogP 3.78, HBA 6, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIKey: YPZLEAQNAQRZCR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 287.28, ALogP 2.91, HBA 6, HBD 1, PSA 94.36, QED 0.52