lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: SLTBEPOCFVQUKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.41, ALogP 2.01, HBA 6, HBD 1, PSA 102.16, QED 0.72
Compound (SMILES): CSCCCN=C(S)Nc1ccc(N2CCOCC2)cc1
InChIKey: KMOFYYZDUHATET-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.5, ALogP 2.97, HBA 4, HBD 2, PSA 36.86, QED 0.36
Compound (SMILES): O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: ZJJNUJOOFJRUAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.35, ALogP 4.59, HBA 7, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccncc1)c1cc2ccccc2o1
InChIKey: VQMNUKHZIMLCII-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 447.49, ALogP 3.13, HBA 7, HBD 1, PSA 96.11, QED 0.56
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1
InChIKey: IQDINESGSGSYHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.33, ALogP 4.01, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)N1CCCC1)(C3)C2
InChIKey: NLFKLCRVPYQIRK-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 261.41, ALogP 3.61, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)ncn2)cc1
InChIKey: QGUXPHKMOOSURQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1cccc[n+]1[O-]
InChIKey: GIPIGBURAWAMGF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.38, ALogP 2.23, HBA 5, HBD 1, PSA 82.34, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1
InChIKey: RLWNHKUMHXQPDW-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 346.39, ALogP 2.9, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): Cc1ccccc1Sc1ncnc2onc(C)c12
InChIKey: NSRASBJWRTUMSK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 3.39, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C=C(NCC2CCCO2)C1
InChIKey: CGOYNKBPDWKAMT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 2.03, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1
InChIKey: LPZLXPBYWPHQNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.46, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CCc1c(C#N)c(S)nc(C)c1C(=O)Nc1ccccc1
InChIKey: OSNSDJPSYZZTGM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.38, ALogP 3.37, HBA 4, HBD 2, PSA 65.78, QED 0.85
Compound (SMILES): CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: HLXZASIIJRLWER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.53, ALogP 0.7, HBA 7, HBD 1, PSA 110.48, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIKey: LIFDRSXVCXHENI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.5, ALogP 1.82, HBA 7, HBD 1, PSA 110.85, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N1CC(C(=O)Nc2nccs2)CC1=O
InChIKey: CTCCWXPIQXHPKF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.82, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.92
Compound (SMILES): NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIKey: SCJZPVBYOGHFIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.71, ALogP 2.2, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1
InChIKey: QCSDOGQBFKXDBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.4, ALogP 4.27, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1
InChIKey: ZXMJNGGUFWPHSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.03, ALogP 5.1, HBA 8, HBD 1, PSA 72.7, QED 0.39
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(F)cc1)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: QCKIYPRBCRVSCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.49, ALogP 2.25, HBA 4, HBD 2, PSA 92.34, QED 0.69
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccccc1F
InChIKey: WXMXLVPNQWQITR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.4, ALogP 1.89, HBA 7, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2ccnc3ccccc23)n1
InChIKey: JZJHNEPRDNPJCP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 2.39, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): Cc1ccc(NC(C(N)=O)c2c(C)nc(O)nc2O)cc1
InChIKey: OQEXPOXNCRKTCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.31, ALogP 1.14, HBA 6, HBD 4, PSA 121.36, QED 0.67
Compound (SMILES): Cn1nc2c3ccccc3n(Cc3ccccc3)c2nc1=S
InChIKey: HFWRGWATYQFQHZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.39, ALogP 3.7, HBA 5, HBD 0, PSA 35.64, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1C
InChIKey: IDKYFQIZESCWSE-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.5, ALogP 2.12, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C1NC(=O)C(=CNc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1
InChIKey: PHWUBVRTIPGMQN-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.65, ALogP 2.02, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(F)c2)c(=O)n(C)c1=O
InChIKey: LIWBNZAGIOHSJU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.37, ALogP 0.96, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NWINEYWIADXGOI-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 498.96, ALogP 2.01, HBA 6, HBD 2, PSA 108.05, QED 0.58
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)s1
InChIKey: IVFYUDSYJOPZHB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.52, ALogP 3.83, HBA 6, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(-c2csc(C)n2)cc1
InChIKey: NAGTUWSTPNZKMT-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.43, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: CEPDRRCYNLMEGZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.47, ALogP 1.73, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1
InChIKey: ORTLEDPRCAUNLS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.25, ALogP 3.62, HBA 6, HBD 0, PSA 82.29, QED 0.58
Compound (SMILES): CCn1c(N2CCN(CC(=O)c3ccc(OC)cc3)CC2)nc2ccccc21
InChIKey: CTRMEAGXTMDFLF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.48, ALogP 3.07, HBA 6, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: FDMVPVMYMRUYSC-JYRVWZFOSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  71720 nM (pChEMBL 4.144000053405762)
Descriptors: MW 371.31, ALogP 1.86, HBA 7, HBD 1, PSA 131.99, QED 0.37
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C2CC2)[C@@H]1CCCO
InChIKey: RZSLEXUHXSIRRI-WFXMLNOXSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 359.47, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): COc1ccc(CNC(C)(C)C)cc1Cl.Cl
InChIKey: GBQFYKBUSICSFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.74, ALogP 3.24, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: GMSKWOJZKUKVBD-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 351.36, ALogP 2.04, HBA 4, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12
InChIKey: OWXSLUACNMJWMQ-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 420.47, ALogP 2.92, HBA 6, HBD 0, PSA 77.84, QED 0.57
Compound (SMILES): CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1.Cl
InChIKey: GVYDIQZBIPMWAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.47, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC1CCCCN1Cc1ccc(Cl)nc1
InChIKey: GJJRFHPCKPHDSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 224.74, ALogP 3.11, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): Cn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: RCDWLGIDQGJJOB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.33, ALogP 2.68, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCCCC(=O)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIKey: KYLITGQQDLYBCT-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.49, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1
InChIKey: PKDJQZRGTCVIKP-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 376.41, ALogP 1.56, HBA 7, HBD 0, PSA 78.82, QED 0.79
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cccc(C(C)=O)c1
InChIKey: YKZAARVEXXIISL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 372.38, ALogP 3.34, HBA 6, HBD 2, PSA 102.96, QED 0.6
Compound (SMILES): CC1CCN(C(=O)COc2ncnc3ccccc23)CC1
InChIKey: LUOODIYUTYODGY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.35, ALogP 2.27, HBA 4, HBD 0, PSA 55.32, QED 0.87
Compound (SMILES): COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: IWYDYJGOIQQJFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: HDHCNWMCVWQPFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.83, ALogP -0.05, HBA 9, HBD 1, PSA 117.22, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: KZUBDNGKPYBRMI-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 511.56, ALogP 4.75, HBA 7, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(O)n2)cc1
InChIKey: HQBCPNMNQDOAJM-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.5, ALogP 2.82, HBA 9, HBD 4, PSA 139.46, QED 0.33
Compound (SMILES): O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: UWQBMLCDUGMZAE-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.5, ALogP 2.11, HBA 6, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): COCC(=O)NN=C(S)Nc1cccc(C)c1C
InChIKey: RDUWXASMKLBQIE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.35, ALogP 1.68, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCc1cccs1
InChIKey: FHMIMWWQRYDTRF-VMPITWQZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.32, ALogP 3.22, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: JNPCRCODXQBALQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 3.43, HBA 7, HBD 2, PSA 126.49, QED 0.62
Compound (SMILES): NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: JSIMBHAVKWNJLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.3, ALogP 2.07, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCc1cccs1
InChIKey: REHFGFGUDLJZLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.93, ALogP 3.93, HBA 5, HBD 1, PSA 78.19, QED 0.6
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1
InChIKey: XVWUEUJKUXFUDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Cl.O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OLTNJTBHFJYMCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.88, ALogP 2.86, HBA 7, HBD 0, PSA 72.97, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: RHOHTDSEZCCSBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 500.67, ALogP 3.8, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): Cc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1
InChIKey: MLBYDJJPWUMENQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.16, ALogP 3.98, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): Cc1cc(/C(O)=C(/C([S-])=Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1
InChIKey: FDCIPLOSSULZMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.56, ALogP 5.54, HBA 4, HBD 1, PSA 41.4, QED 0.15
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: ZWCZPVMIHLKVLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.29, ALogP 3.3, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1
InChIKey: QDPYBCKZIWKMTO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.76, ALogP 3.56, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: CSMHBJVDLYHWRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.5, ALogP 2.99, HBA 5, HBD 1, PSA 45.17, QED 0.68
Compound (SMILES): CN(C)C(CNC(=O)c1cccnc1Sc1ccccc1)c1ccco1
InChIKey: SZOCRTAHZVCDBY-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 367.47, ALogP 3.86, HBA 5, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: KITMJJAIOSPSOM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.73, ALogP 2.4, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): N/C(=C/C(=O)c1ccccc1O)C(F)(F)F
InChIKey: SIGTVEJJSPEBML-WEVVVXLNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.17, ALogP 1.98, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: GAWDSCMJJUPAGK-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.36, ALogP 0.49, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2O)cs1
InChIKey: BGUBOPOMVZPWHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.81, ALogP 4.81, HBA 4, HBD 3, PSA 74.25, QED 0.64
Compound (SMILES): CC(=O)OC(C)=O
InChIKey: WFDIJRYMOXRFFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 102.09, ALogP 0.1, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): CC(O)CN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIKey: DGQRZLKOGKIMFI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.51, ALogP 1.01, HBA 5, HBD 2, PSA 93.19, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1
InChIKey: RVEMLAUWIIIHRF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.58, ALogP 3.01, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): C=CCn1c(O)c(N=Nc2ccccc2C)c2ccccc21
InChIKey: OAIQLKJGMQPVGH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 5.26, HBA 4, HBD 1, PSA 49.88, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)cc1
InChIKey: JGKDNWZDDLCBLU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.45, ALogP 3.23, HBA 7, HBD 2, PSA 94.64, QED 0.4
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)nc2ccccc21
InChIKey: RQJCYRSSYQWYJY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.25, HBA 4, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1
InChIKey: ZWFDFVHCQGZZQC-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447, ALogP 3.71, HBA 5, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O
InChIKey: QDSQUCRGTZVSJM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 3.07, HBA 6, HBD 1, PSA 82.45, QED 0.74
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cccnc2)cc1
InChIKey: BVYXIPAEFQMDMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.38, ALogP 1.06, HBA 4, HBD 2, PSA 85.08, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccoc2C)c(C(N)=O)c1C
InChIKey: WYJKPVZGWPKYND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.37, ALogP 2.49, HBA 6, HBD 2, PSA 111.63, QED 0.81
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)n1C
InChIKey: PUGTYLAFFMXGBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 590.76, ALogP 5.77, HBA 10, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): O=C1CC/[N+](=C\c2ccccc2Cl)[N-]1
InChIKey: ASFHFVPOPIEDAV-NTUHNPAUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.65, ALogP 1.99, HBA 1, HBD 0, PSA 34.18, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1
InChIKey: QGFAAZRVTUPHHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.73, ALogP 3.75, HBA 4, HBD 2, PSA 100.92, QED 0.56
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: QRCDHEVKBJTENF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.76, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br
InChIKey: ADVQNZYCTMOCOX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.27, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: SQYFAGDKCGDXEQ-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 491.7, ALogP 5.83, HBA 8, HBD 1, PSA 77.25, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(C)cc1)=N2
InChIKey: ZPVNGJSECATYIP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.46, ALogP 3.54, HBA 6, HBD 0, PSA 63.49, QED 0.81
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)nc(O)n1
InChIKey: AZCCWDFYKJVUIM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)COc2cccc(C)c2C)no1
InChIKey: FSYIGBLFEMRSQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.29, ALogP 2.62, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: XUWONGFKJGXWMM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.85, ALogP 2.63, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: CKPWTRCNWADHGJ-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 379.39, ALogP 0.92, HBA 7, HBD 2, PSA 137.68, QED 0.68
Compound (SMILES): Cc1nnnn1-c1ccc(CC(=O)O)cc1
InChIKey: JFLVCYOJCVLGDE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 218.22, ALogP 0.6, HBA 5, HBD 1, PSA 80.9, QED 0.82
Compound (SMILES): Cc1cc(OCCNCCO)cc(C)c1Cl
InChIKey: IZQWEMQVQGNPDR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.73, ALogP 1.92, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: BAOCOIIRWDPSOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.35, ALogP 3.08, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-XMHGGMMESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: VORMGWQWGHROCU-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 489.62, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): CCOC(=O)C(Sc1nc[nH]n1)c1ccccc1
InChIKey: UHHZCHZIWBVAHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 2.2, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: YZPNBPYJRSGHNV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.44, ALogP 1.32, HBA 7, HBD 1, PSA 88.54, QED 0.75