lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: NBBDKPIFSBNFRC-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.85, ALogP 4.06, HBA 7, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIKey: YCUSLFXXZPXDDK-DNTJNYDQSA-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 340.3, ALogP 3.97, HBA 4, HBD 2, PSA 74.68, QED 0.65
Compound (SMILES): CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2
InChIKey: MEWUHQVIPVUTND-XDJHFCHBSA-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 313.4, ALogP 0.62, HBA 5, HBD 2, PSA 73.96, QED 0.62
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIKey: VLCPUAZUQXIQNA-LFIBNONCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.78, ALogP 2.8, HBA 5, HBD 1, PSA 82.32, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl
InChIKey: SQUUFTIJRXBSQS-CNHKJKLMSA-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 286.72, ALogP 3.38, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(OC)c3O)ccc21
InChIKey: KQRYDAZAERMRAY-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.39, ALogP 2.84, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1
InChIKey: OSEOOXCLAYRSPE-CXUHLZMHSA-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 259.7, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cc(C(C)C)n[nH]1)c1ccncc1
InChIKey: SLYIKCZQAMLYBX-MHWRWJLKSA-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 271.32, ALogP 2.08, HBA 4, HBD 2, PSA 83.03, QED 0.66
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N\NC(=O)c1ccccc1O
InChIKey: HTZKKYNNKBGMRZ-YBEGLDIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 2.09, HBA 5, HBD 2, PSA 87.99, QED 0.48
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: UHOKQWCCYQKLSU-LGUSAWBASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.27, ALogP 5.36, HBA 4, HBD 1, PSA 59.92, QED 0.2
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2ccccc2OC)cc1
InChIKey: LSXYAGUSDHNGEN-XSFVSMFZSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 3.18, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: GLQOGUNUNKSELM-XDHOZWIPSA-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 323.42, ALogP 4.12, HBA 5, HBD 1, PSA 39.41, QED 0.57
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1
InChIKey: SZCXODOWBCGASI-GIJQJNRQSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.33, ALogP 2.17, HBA 6, HBD 3, PSA 116.86, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DMUWREYMRIIJNX-CPNJWEJPSA-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 340.38, ALogP 3.2, HBA 5, HBD 1, PSA 87.84, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C\c1ccc(Cl)cc1Cl
InChIKey: MIPAVLQBYUJVHJ-JJFYIABZSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.3, ALogP 4.94, HBA 5, HBD 0, PSA 55.96, QED 0.6
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: YOZPQVTVHKUPCG-BWJHVJOTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.33, ALogP 2, HBA 6, HBD 0, PSA 48.11, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: CTYRBNWJHHIHNW-RWPZCVJISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.73, ALogP 6.03, HBA 9, HBD 1, PSA 85.06, QED 0.14
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: XILHLSHWUOAQEQ-MTDXEUNCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.63, ALogP 3.05, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): N#Cc1c(O)ncc(/C=N/N=C/c2ccccc2)c1Nc1ccccc1
InChIKey: IQINVWKZELEQSD-GKZLBNLFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.37, ALogP 3.86, HBA 6, HBD 2, PSA 93.66, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: BCUOYMPIZXYQBA-FOKLQQMPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: UTXNTDHFOKRLKH-VGOFMYFVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccccc1Cl
InChIKey: KEWNEZBSRKUSKJ-GIJQJNRQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.26, ALogP 4.62, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1
InChIKey: BUBNUMYVLKLFQN-HMMYKYKNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.51, ALogP 2.36, HBA 9, HBD 2, PSA 151.44, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)cc2)cc1
InChIKey: ZCWQSZZHDHLACI-TURZUDJPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.58, ALogP 4.23, HBA 7, HBD 2, PSA 114.68, QED 0.26
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1
InChIKey: YAUMXBXKBGPOJL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 17364 nM (pChEMBL 4.760000228881836)
Descriptors: MW 260.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIKey: WJFAXXAGJKPALS-GIDUJCDVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.29, ALogP 2.18, HBA 8, HBD 1, PSA 111.77, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1
InChIKey: NGPGEDHFOANAAR-XSFVSMFZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 2.55, HBA 5, HBD 1, PSA 65.37, QED 0.85
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: NHUYCBRYMJLFKD-VXLYETTFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.37, ALogP 2.66, HBA 7, HBD 1, PSA 111.65, QED 0.41
Compound (SMILES): C/C(=N\NC1=NC(=O)C(Cc2ccccc2)S1)c1ccccc1
InChIKey: NIQJHKBVUUABBF-DEDYPNTBSA-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 323.42, ALogP 3.24, HBA 4, HBD 1, PSA 53.82, QED 0.69
Compound (SMILES): O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: OECNKPDSAHULIW-MFKUBSTISA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  13232 nM (pChEMBL 4.877999782562256)
Descriptors: MW 388.43, ALogP 2.43, HBA 5, HBD 2, PSA 92.68, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: OCOKRDSLSUFZKA-AFUMVMLFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.85, ALogP 4.14, HBA 4, HBD 2, PSA 83.45, QED 0.51
Compound (SMILES): CCC(C)NC(=O)C/C(C)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIKey: XGHPKWUMIQSNEL-CIAFOILYSA-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 477.2, ALogP 3.7, HBA 4, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1
InChIKey: ZZYQBUPVDMALPU-DEDYPNTBSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 320.35, ALogP 3.62, HBA 4, HBD 1, PSA 63.83, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]n1
InChIKey: CEAWQWWVOBUDFC-NHDPSOOVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.47, ALogP 3.78, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): CN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O
InChIKey: QFZUIBCBSXEMAY-GFJLEDHGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.33, ALogP 0.84, HBA 7, HBD 3, PSA 122.79, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(Br)s1
InChIKey: JADPVPXEAXMXAE-FRKPEAEDSA-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 373.66, ALogP 4.7, HBA 4, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1
InChIKey: MLNWQTPXGQRJLC-QOCHGBHMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.49, ALogP 4.64, HBA 2, HBD 2, PSA 36.42, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIKey: UBXWCDIMAYYEEU-NUGSKGIGSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 458.27, ALogP 2.76, HBA 10, HBD 2, PSA 150, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GUEFLPCYJCZKAU-NTEUORMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.32, ALogP 2.35, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIKey: PAIAYOMMHNDUDO-KOEQRZSOSA-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 549.68, ALogP 1.97, HBA 9, HBD 3, PSA 124.96, QED 0.26
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21
InChIKey: KPSOPHUYFRQNCD-DQRAZIAOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.57, ALogP 2.49, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)ccc1OCC(N)=O
InChIKey: YTCSHJPAGZUDBL-ODCIPOBUSA-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 440.87, ALogP 0.62, HBA 7, HBD 3, PSA 163.17, QED 0.4
Compound (SMILES): CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: LLPLHJIOGDDGTQ-GNVQSUKOSA-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 560.49, ALogP 6.98, HBA 6, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): Cc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: IICZKIMBLOMLNG-MZJWZYIUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIKey: AITUOOIZKFEHRQ-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 1.52, HBA 4, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: KNYSRDQTRDCONU-HYARGMPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 3.41, HBA 4, HBD 3, PSA 90.79, QED 0.48
Compound (SMILES): CCOC(=O)C1C(c2ccccc2)C(=C(/O)OCC)/C(=N/c2ccc(C)cc2)CC1(C)O
InChIKey: QHKGZWGWHPGJHF-LCMLGMPWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.54, ALogP 4.99, HBA 6, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccco2)c1O
InChIKey: DAAAIESCTLINQL-CAOOACKPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.3, ALogP 0.87, HBA 6, HBD 3, PSA 113.16, QED 0.54
Compound (SMILES): Br.CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1
InChIKey: XBZZVDNLZMKIAG-YBFBCAGJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.4, ALogP 4.17, HBA 4, HBD 1, PSA 37.52, QED 0.77
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=O)c3ccc(Cl)cc3)C1C2
InChIKey: MKDGBIMLFMXSIF-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.81, ALogP 4.05, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1
InChIKey: YADOPQJGSLCNDW-HKOYGPOVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.54, ALogP 3.12, HBA 5, HBD 1, PSA 56.14, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1
InChIKey: GWPBCLLSUFCIEQ-NDENLUEZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.45, ALogP 4.23, HBA 4, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nc(C)cc(C)n2)cc1
InChIKey: BNHXVMYWDUZYKW-XDHOZWIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 2.26, HBA 5, HBD 1, PSA 76.47, QED 0.69
Compound (SMILES): COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O
InChIKey: WRBOLADBFNFHCJ-PXLXIMEGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.45, ALogP 2.79, HBA 7, HBD 0, PSA 63.6, QED 0.43
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)c(O)c1
InChIKey: KPAUTAHWECOLGM-XDHOZWIPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8478 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.41, ALogP 2.17, HBA 8, HBD 2, PSA 92.1, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccco2)n(C)c1=O
InChIKey: INCWORRWYQSHJM-KDOXUUJXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.34, ALogP -0.16, HBA 9, HBD 1, PSA 116.42, QED 0.5
Compound (SMILES): CC1=C(C#N)C(/C=N/OCc2ccc(F)cc2Cl)CC(=O)N1
InChIKey: LWKMXUGZGKPHSI-FBCYGCLPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.74, ALogP 2.92, HBA 4, HBD 1, PSA 74.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIKey: DKBLAWHWZYZHCD-SSDVNMTOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.38, ALogP 3.61, HBA 6, HBD 2, PSA 109.76, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BREDZPSZVHGXCM-LPYMAVHISA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.38, ALogP 2.59, HBA 8, HBD 3, PSA 168.2, QED 0.29
Compound (SMILES): Oc1ccccc1/C=N/n1c(S)nnc1-c1cccs1
InChIKey: HKQRZWKDKZSSOF-RIYZIHGNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.38, ALogP 2.88, HBA 7, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1
InChIKey: GDQLKPLBVSEWKS-GIJQJNRQSA-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 359.25, ALogP 4.41, HBA 5, HBD 1, PSA 50.17, QED 0.55
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CCn1cnc2ccccc21
InChIKey: KNMRUWZHTMNBOI-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.37, ALogP 2.59, HBA 5, HBD 1, PSA 68.51, QED 0.56
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIKey: BUEJQBJZGAURKT-UXBLZVDNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.22, ALogP 2.06, HBA 5, HBD 0, PSA 93.23, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIKey: YSVXNSZYJPRMKK-LPYMAVHISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.95, ALogP 2.01, HBA 7, HBD 1, PSA 125.22, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
InChIKey: CXGODKZKOKXDJR-HMAPJEAMSA-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 536.61, ALogP 3.05, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIKey: IMTMCCPADKVNFT-RGVLZGJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 4.35, HBA 6, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): C/C(CC(C)C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UNLVZDNGQXFBAY-LCYFTJDESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.28, ALogP 3.34, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C(=O)/N=c2\sccn2C)cc1
InChIKey: NKLQITPUJJGIJQ-YPKPFQOOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.32, ALogP 1.61, HBA 5, HBD 0, PSA 60.66, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: IOVMTZMIFXMOLB-QGMBQPNBSA-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 383.63, ALogP 4.26, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): C/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: LHGWSUFNKHKLAN-UKWGHVSLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.25, ALogP 3.08, HBA 5, HBD 0, PSA 64.44, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: NLBYKFPTYDZELL-KVSWJAHQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.84, ALogP 5.35, HBA 4, HBD 3, PSA 90.79, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)c1ccnc(/C=N/O)c1
InChIKey: CNBWCMBCGGMNBC-WOJGMQOQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.3, ALogP 1.86, HBA 4, HBD 2, PSA 74.58, QED 0.49
Compound (SMILES): CCN1CCN(CC(=O)N/N=C/c2cc(Br)cs2)CC1
InChIKey: CNGPEYJXECWBNX-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.29, ALogP 1.6, HBA 5, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): Cc1nccc(-c2cccc(N/N=C(\C#N)C(=O)c3ccccc3)c2)n1
InChIKey: GVMYIKWBMYTZRK-NCELDCMTSA-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 341.37, ALogP 3.63, HBA 6, HBD 1, PSA 91.03, QED 0.43
Compound (SMILES): CCOC(=O)C(/C=N/Nc1ccccc1)=C(/O)OCC
InChIKey: BULZDYALVAUJDY-LSBJMZBQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.31, ALogP 2.45, HBA 6, HBD 2, PSA 80.15, QED 0.26
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1
InChIKey: HRXSJMDTKSTSCX-MFKUBSTISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 2.74, HBA 4, HBD 2, PSA 63.73, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1[N+](=O)[O-]
InChIKey: BSERZKNESHYTIN-VCHYOVAHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.4, ALogP 2.63, HBA 7, HBD 1, PSA 106.72, QED 0.35
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/CCc1ccccc1
InChIKey: BRKZKZBAMSMTIK-KEBDBYFISA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.23, ALogP 4.11, HBA 3, HBD 1, PSA 50.69, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)o2)c1
InChIKey: YYOBCMDPFNCHHM-LQKURTRISA-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 474.9, ALogP 4.68, HBA 5, HBD 3, PSA 112.13, QED 0.27
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2C(C=C(Cl)Cl)C2(C)C)c(OC)c1
InChIKey: JIHDPLIJEANSDF-AWQFTUOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.26, ALogP 3.75, HBA 4, HBD 1, PSA 59.92, QED 0.61
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: XWEBCWAZGLYOIK-FBCYGCLPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.11, ALogP 3.81, HBA 5, HBD 1, PSA 72.42, QED 0.47
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MIMPZDXNVNPVMK-GZTJUZNOSA-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 315.33, ALogP 3.5, HBA 5, HBD 1, PSA 97.74, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC
InChIKey: ITORTWDAVOWQRV-FYJGNVAPSA-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 480.5, ALogP 2.09, HBA 10, HBD 1, PSA 141.83, QED 0.32
Compound (SMILES): O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccccc1O
InChIKey: MWSBZSJACHHSGT-LHHJGKSTSA-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 318.29, ALogP -1.17, HBA 5, HBD 5, PSA 135.16, QED 0.35
Compound (SMILES): COc1cccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: YOUTZEYBCUFHQT-UCQKPKSFSA-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 487.61, ALogP 2.53, HBA 7, HBD 2, PSA 97.19, QED 0.31
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1
InChIKey: QXVFPIZBJSCTID-WSDLNYQXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 4.95, HBA 7, HBD 1, PSA 72.53, QED 0.49
Compound (SMILES): CC/C(C)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: AISHYVIQJANRFI-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.32, ALogP 1.97, HBA 5, HBD 1, PSA 101.67, QED 0.51
Compound (SMILES): CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: VMWKJPSTEGLDAW-RVDMUPIBSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 2.58, HBA 6, HBD 1, PSA 104.91, QED 0.49
Compound (SMILES): CCC1CCC/C1=N\NC(=O)c1cc(C)[nH]n1
InChIKey: CFFQWEWILLUSGJ-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.3, ALogP 2.01, HBA 3, HBD 2, PSA 70.14, QED 0.79
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1
InChIKey: XRMHVHDGOVAZMI-FYJGNVAPSA-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 418.29, ALogP 3.72, HBA 4, HBD 2, PSA 79.79, QED 0.51
Compound (SMILES): COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S
InChIKey: XOOOKIQJHDINBQ-HEHNFIMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 4.36, HBA 10, HBD 0, PSA 79.85, QED 0.2