lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIKey: UTFNKWSRFXTGGB-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 436.54, ALogP 3.52, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1
InChIKey: IPQVTUGNOPYPTI-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 303.39, ALogP 2.76, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1
InChIKey: FLJJZNKFQDCMEI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.24, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: BPWRNRLCEFZTNN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.43, ALogP 5.23, HBA 5, HBD 0, PSA 53.08, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncnc3sc(C)cc23)c(OC)c1.Cl
InChIKey: CQICTHYUCJHOLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 3.76, HBA 6, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1
InChIKey: JBNZFJWFCMCTNX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 4.41, HBA 6, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): CSc1ccccc1COC(=O)Nc1c(C)cccc1C
InChIKey: QBVLFGAHMMKFSP-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 301.41, ALogP 4.77, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1
InChIKey: CQCUASFADUSHQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 1.39, HBA 6, HBD 0, PSA 92.76, QED 0.61
Compound (SMILES): COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIKey: ZNASCFNVWPEJQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 5.62, HBA 7, HBD 1, PSA 44.65, QED 0.56
Compound (SMILES): CCCc1nc(N)c(C#N)c(-c2ccco2)c1CC
InChIKey: IIGDYRITGCHENR-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 255.32, ALogP 3.31, HBA 4, HBD 1, PSA 75.84, QED 0.91
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21
InChIKey: QAYZZIOKQQPPEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.31, ALogP 3.63, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): COC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIKey: RYKLIYZZTRJJPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.3, ALogP 2.93, HBA 6, HBD 0, PSA 82.33, QED 0.49
Compound (SMILES): Oc1nc(-c2ccccc2)c2cc(SC(F)F)ccc2n1
InChIKey: OJZOQFOCMUIHOG-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 304.32, ALogP 4.32, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCC2CCCO2)CC1
InChIKey: QYBKYDXKLHAJNR-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 347.42, ALogP 2.74, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIKey: APBFMKXLABDIGZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.29, ALogP 0.35, HBA 6, HBD 0, PSA 82.14, QED 0.74
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1
InChIKey: KTJWWISSAJEWQK-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 378.48, ALogP 3.09, HBA 9, HBD 1, PSA 98.73, QED 0.6
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIKey: WQVNGKNTUWSXJN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.49, ALogP 2.49, HBA 7, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1
InChIKey: VWWLDCGNGRHWHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.44, ALogP 2.83, HBA 5, HBD 1, PSA 73.36, QED 0.92
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1c2c(nc3ccccc13)CCCCC2
InChIKey: MTPHJNUDTIBBTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.48, ALogP 4.25, HBA 4, HBD 0, PSA 59.5, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOSHEVQMDVEYBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.25, ALogP 3.29, HBA 5, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)c1
InChIKey: LOOMXVSCYGKNIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 4.84, HBA 4, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1
InChIKey: ZASDEBSXXMPPCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.47, ALogP 2.46, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1
InChIKey: ORXMFHRAGKTMPK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.75, ALogP 4.29, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: UGTCIMFUAXAQPW-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 477.58, ALogP 3.64, HBA 8, HBD 1, PSA 103.13, QED 0.58
Compound (SMILES): CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1ccccn1
InChIKey: JPFKPKCOENRFSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.37, ALogP 3.57, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: VHPHKWPULFOYHB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.77, ALogP 3.84, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(C)nc2ccccc12
InChIKey: IZSCDDOMVZCCPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.38, ALogP 2.08, HBA 3, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): Cc1cccc(C)c1OCc1nc2c3cnn(-c4cccc(F)c4)c3ncn2n1
InChIKey: XEPAFUIODLBCQT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.41, ALogP 3.8, HBA 7, HBD 0, PSA 70.13, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: NRIDIKKHBOBNRS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 270.28, ALogP 2.68, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1
InChIKey: SATNSHHAXLYZDM-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.47, ALogP 2.86, HBA 8, HBD 1, PSA 111.6, QED 0.36
Compound (SMILES): Cl.O=C(CCN1CCCCC1)Nc1cccc(Cl)c1
InChIKey: VKJAZOCCJBMKJT-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 266.77, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)(C)N1CC2(c3ccccc3)CN(C(C)(C)C)CC(c3ccccc3)(C1)C2=O
InChIKey: AGGRFNRAFABJFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.6, ALogP 4.66, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: XVMIXRYOOCXGIL-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.34, ALogP 5.21, HBA 4, HBD 0, PSA 63.23, QED 0.42
Compound (SMILES): Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C
InChIKey: SQDFNXJBJGCGBZ-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.52, ALogP 2.77, HBA 9, HBD 0, PSA 82.15, QED 0.5
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2[nH]c3ccccc3c2C)CC1CCO
InChIKey: SQBVFYILJFUUST-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.56, ALogP 3.94, HBA 4, HBD 2, PSA 51.73, QED 0.59
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VYKXUHJUVVQHFI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.47, ALogP 2.64, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CNc1ncc(Cc2ccccc2)s1
InChIKey: HWFWJQTZQIUYJT-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 204.3, ALogP 2.78, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)c1
InChIKey: WMGVKVSEHXHCLD-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 483.31, ALogP 4.54, HBA 5, HBD 0, PSA 83.99, QED 0.38
Compound (SMILES): Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: LBQKOQJIMBHDDB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.4, ALogP 2, HBA 9, HBD 0, PSA 89.51, QED 0.52
Compound (SMILES): CCn1c(/C=C2\C(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIKey: GDGMROWCQJTDAL-KAMYIIQDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.35, ALogP 2.91, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COCCCNC(=O)C(=O)NC1CCCCC1C
InChIKey: NVCRLMLPPUHZHI-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 256.35, ALogP 0.83, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC
InChIKey: SKXRMMRKWREEBX-MDWZMJQESA-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 328.39, ALogP 2.99, HBA 5, HBD 1, PSA 71.35, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: YFUHIBVZUIJZMO-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 322.36, ALogP 4.28, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2cc(C)ccc2n1C
InChIKey: SKYTZWWQVABOBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.36, ALogP 3.53, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1Cl
InChIKey: IOUCPTPGGGJRIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.26, ALogP 4.79, HBA 5, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): Cc1csc2c(N3CCN(C(S)=Nc4ccc(C(F)(F)F)cc4)CC3)ncnc12
InChIKey: QIHGHZIQHFLWSP-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 437.52, ALogP 4.76, HBA 5, HBD 1, PSA 44.62, QED 0.36
Compound (SMILES): Cl.N=c1ccn(Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HIGHTACAWSAMOL-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 253.13, ALogP 3.32, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)no1
InChIKey: BSYBQLKSCYWWSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.81, ALogP 2.99, HBA 7, HBD 1, PSA 99.25, QED 0.65
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cc(C(=O)c2cccc(OC)c2)c(=O)c2ccc(C)nc21
InChIKey: OUZSDPGVAVPEIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.52, ALogP 3.76, HBA 8, HBD 1, PSA 116.59, QED 0.29
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c1
InChIKey: PYMNHHOLIWZYKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.57, ALogP 5.66, HBA 6, HBD 2, PSA 72.73, QED 0.5
Compound (SMILES): CC1CCCN(C(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)C1
InChIKey: WUJXSZZAPFRHRY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.91, ALogP 3.75, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1COc1cccc2ccccc12
InChIKey: DYVHUBHAUNMYET-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 303.32, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: GKVCFNHJIUUJPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.73, ALogP 3.55, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)N1CCOCC1
InChIKey: SPWMUJXTFQWECQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 0.62, HBA 4, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(OC)c3c(c1)OCO3)CC2
InChIKey: ROFIRKIBIJYUIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.41, ALogP 3, HBA 6, HBD 0, PSA 49.39, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: RETPTMJGRPSZDL-UHFFFAOYSA-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 = 10136 nM (pChEMBL 4.989999771118164)
Descriptors: MW 464.52, ALogP 2.44, HBA 7, HBD 2, PSA 111.55, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1
InChIKey: GBUVTQMSIFQJLM-QFIPXVFZSA-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 423.47, ALogP 3.61, HBA 6, HBD 1, PSA 94.84, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1
InChIKey: MYESLFCLAFQWQU-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 343.36, ALogP 4.69, HBA 3, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCOCC1
InChIKey: PYKBZPLFWBHOHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1
InChIKey: UIHKFPMLMMGUIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.47, ALogP 5.62, HBA 4, HBD 1, PSA 59.29, QED 0.42
Compound (SMILES): CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12
InChIKey: JBIVGEZDJVWZTJ-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 408.41, ALogP 3.18, HBA 9, HBD 1, PSA 122.47, QED 0.37
Compound (SMILES): CCOc1cc(C)ccc1S(=O)(=O)Nc1cccnc1
InChIKey: CZIVWABKTWKYGV-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIKey: ODNSILCPLROTCN-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 236.23, ALogP 1.07, HBA 4, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-ZKRAEAORSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)c(C)o1
InChIKey: WWYGFYKWKMAXFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.27, ALogP 2.97, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)c1cccc(-n3cccc3)c1)C(=O)N2
InChIKey: OXXQLHKMUJPLBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.39, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c3ccccc3n3nncc23)cc1
InChIKey: MUKYROOAOFVECF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): Cc1cnc(C)c(N2CCC(C(=O)NCc3cccs3)CC2)n1
InChIKey: FVUCVOIEWNFBBD-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 330.46, ALogP 2.69, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1cccc2c1CCC(NC(C)=O)C2=O
InChIKey: PAPUBGPSOLMXAX-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 233.27, ALogP 1.33, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCC(C(=O)Nc1nccs1)c1ccccc1
InChIKey: HFMXVXVFGOZHQL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.34, ALogP 3.28, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: UJHQQCCOBPSWSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.57, ALogP 2.69, HBA 7, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NC1=NCCS1
InChIKey: IORHFETYGCWYEQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.89, ALogP 3.42, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: NLVCDFQVPLLYPP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.62, ALogP 2.92, HBA 6, HBD 1, PSA 97.71, QED 0.46
Compound (SMILES): CCOC(=O)CC1ON(C)C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: PRYAIQIMLKCQCB-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 333.17, ALogP 3.08, HBA 4, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccc(C)cc1
InChIKey: ANBHPSNNABSMQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.45, ALogP 4.6, HBA 4, HBD 0, PSA 48.3, QED 0.47
Compound (SMILES): CCc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)c2oc3ccccc3c2n1.Cl
InChIKey: QAKDTHNABCJCEC-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 4.35, HBA 6, HBD 1, PSA 74.5, QED 0.53
Compound (SMILES): O=C(COC(=O)COc1ccc(Br)cc1)NCCC1=CCCCC1
InChIKey: GXUHMDDVKHSERT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.28, ALogP 3.38, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): Cc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIKey: AZNGOAOMFJLNAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.31, ALogP 3.48, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)NCc1ccccc1
InChIKey: LYGRVKXVMWSVTP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.55, ALogP 3.99, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TYXAJBUJEACKIC-WDWJREJLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 641.81, ALogP 7.1, HBA 9, HBD 0, PSA 91.71, QED 0.08
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccccc1
InChIKey: RIPIVPOVAJEYEQ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 2.11, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: HGYLMBSADYHHGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.33, HBA 4, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1CCc1ccccc1
InChIKey: OMAAHBNXYDOWTQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.5, ALogP 1.16, HBA 5, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1
InChIKey: JKTJDCWBXCEXML-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 423.51, ALogP 3.3, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CC(=O)NC(CC(=O)NCC(c1ccco1)N(C)C)c1ccccc1
InChIKey: INGNDLJQKMEYPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 2.27, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): Cc1ccc(CNc2ccc(-c3nc(-c4cccnc4)no3)cc2[N+](=O)[O-])cc1
InChIKey: BSOHHMBFAQOCRU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.4, ALogP 4.63, HBA 7, HBD 1, PSA 106.98, QED 0.38
Compound (SMILES): COc1ccc(C2=C(N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3C2=O)cc1
InChIKey: UWZWOIJXIIUWNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.54, ALogP 5.28, HBA 4, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIKey: QWGUTNVZOIHYEU-WEVVVXLNSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 296.12, ALogP 2.77, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: MQZDVCONYYKCKZ-QCENPCRXSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.7, ALogP 5.94, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): CSc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: OYZTVYHBRFXSOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.95, ALogP 4.57, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): COc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCOC(C)C)nc(C)n12
InChIKey: YOXJIWHWNSXDPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.45, ALogP 1.9, HBA 7, HBD 1, PSA 86.86, QED 0.6
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCCc3ccc(C)cc3)c(C)o2)c1
InChIKey: CVCBYSGMOOIQEH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.54, ALogP 3.57, HBA 5, HBD 1, PSA 87.42, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: ONQWVUWIFFRGDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.65, ALogP 3.9, HBA 8, HBD 0, PSA 62.55, QED 0.35