lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1cccc2ccccc12
InChIKey: BYLJMBRNGVOFNG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.36, ALogP 2.82, HBA 4, HBD 2, PSA 57.88, QED 0.76
Compound (SMILES): CSSC
InChIKey: WQOXQRCZOLPYPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 94.2, ALogP 1.63, HBA 2, HBD 0, PSA 0, QED 0.45
Compound (SMILES): COC(=O)c1sccc1OC(C)C(C)=O
InChIKey: OFDOMMHJXSNKOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.27, ALogP 1.89, HBA 5, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2cn3cc(C)ccc3n2)c1
InChIKey: NZYGAFGQBWYSKZ-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 343.45, ALogP 3.34, HBA 4, HBD 0, PSA 54.68, QED 0.71
Compound (SMILES): Cc1cc(Cl)nc(-c2ccccc2)n1
InChIKey: MOLLLUIWZOISLC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 204.66, ALogP 3.11, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): C/C=C(\C)c1nnc(NC(=O)OCC)s1
InChIKey: SKPQPGPPIPLVRZ-GQCTYLIASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.29, ALogP 2.53, HBA 5, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIKey: VKSLQAJLEYVMPY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.44, ALogP 2.16, HBA 7, HBD 1, PSA 81.41, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NC(CCSC)C(=O)O)cc1
InChIKey: VSBHMDXHSMCLQI-UYRXBGFRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 473.51, ALogP 2.7, HBA 7, HBD 3, PSA 147.87, QED 0.26
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Br)o1
InChIKey: ISAUWVKPIOLDCL-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 495.68, ALogP 3.19, HBA 5, HBD 1, PSA 78.68, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1cccs1
InChIKey: KTDDUAAIHGVXDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.41, ALogP 4.24, HBA 5, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): Cc1n[nH]c(SCC(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIKey: ZDKCZPUGXDELQP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.35, ALogP 2.03, HBA 5, HBD 2, PSA 100.92, QED 0.48
Compound (SMILES): CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: BTIYBCHEQNRAOS-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.47, ALogP 6.03, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): O=C(NCc1ccccn1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: VRVYDEOWBFDZLO-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 391.35, ALogP 3.46, HBA 6, HBD 2, PSA 84.98, QED 0.71
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccc(O)nc1
InChIKey: OMIZUYCAFBVVCC-WQLSENKSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.43, ALogP 2.32, HBA 7, HBD 2, PSA 99.6, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ncc(Cl)cc1Cl
InChIKey: MTSNZGVIGVPQME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.32, ALogP 3.26, HBA 7, HBD 2, PSA 127.6, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)CC1
InChIKey: CBPXHGBWCHLQMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.56, ALogP 2.9, HBA 7, HBD 0, PSA 84.74, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl
InChIKey: IQTVWQOGGXNWAH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.88, ALogP 2.15, HBA 8, HBD 3, PSA 124.16, QED 0.54
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)CC(C)O1
InChIKey: PKWFKENMIFCALF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 536.66, ALogP 2.99, HBA 8, HBD 2, PSA 134.77, QED 0.47
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MHUGAIUUDQOZQI-MDWZMJQESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.38, ALogP 4.81, HBA 6, HBD 1, PSA 111.4, QED 0.28
Compound (SMILES): O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: KPZNEPAQLCTJHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.34, ALogP 6.01, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIKey: NBMVIYBLKLLBQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.46, ALogP 2.21, HBA 5, HBD 1, PSA 48.83, QED 0.84
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: XDRDNDMOTYPHNN-ZRDIBKRKSA-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 303.32, ALogP 1.19, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): CCSc1nnc(SCC(=O)NNC(=O)c2ccccc2F)s1
InChIKey: PPCQUQSTZDDLDN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.47, ALogP 2.34, HBA 7, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)O)nc1O
InChIKey: STRJVWIVSUGSBB-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 258.3, ALogP 1.41, HBA 6, HBD 3, PSA 103.54, QED 0.52
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(C)cc1C
InChIKey: OAMBORDIUDPGJA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.39, ALogP 4.28, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C
InChIKey: KHTYYLMIFQDGNX-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 445.56, ALogP 5.35, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1
InChIKey: DUMJNDHTJPBHTG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.48, ALogP 2.63, HBA 8, HBD 1, PSA 102.88, QED 0.57
Compound (SMILES): CC(C)Cn1c(-c2ccc(Br)cc2)cnc1S
InChIKey: AWLKTAVLOGNGLF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.25, ALogP 4.26, HBA 3, HBD 1, PSA 17.82, QED 0.84
Compound (SMILES): CC(NCc1ccco1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: SOWWZQPGSPPSRD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 277.28, ALogP 0.69, HBA 5, HBD 1, PSA 82.86, QED 0.65
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: GSOYEJOYIPBJIB-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 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): O=C(COC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)c1ccccc1
InChIKey: ZJNLTCHYBDBCEP-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 389.41, ALogP 3.18, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O
InChIKey: SHTCWAMPKQXKPM-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 252.23, ALogP -1.81, HBA 8, HBD 1, PSA 91.28, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cn2)c1
InChIKey: XRSQBYGREWULDP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.38, ALogP 3.33, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1
InChIKey: YOZRRSWIRQWHKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.33, ALogP 3.83, HBA 3, HBD 0, PSA 52.51, QED 0.77
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccccc3Br)o2)n1
InChIKey: SCKHFNRXFJBFOR-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 368.28, ALogP 4.56, HBA 6, HBD 0, PSA 51.81, QED 0.63
Compound (SMILES): CCn1c(NC)cc(=O)n(C)c1=O
InChIKey: LRZJTRMVLLHZBE-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 183.21, ALogP -0.39, HBA 5, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1
InChIKey: KWKWMNALQRRFJP-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 270.25, ALogP 1.97, HBA 6, HBD 0, PSA 83.08, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: KQIKRDLGFQRRBF-GXDHUFHOSA-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 279.3, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: JHGQDIKWHXKWJV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.46, ALogP 4.42, HBA 4, HBD 1, PSA 63.24, QED 0.69
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cnccn1
InChIKey: YUFLQMJZDSRJCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.23, ALogP 2.03, HBA 5, HBD 2, PSA 110.05, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)NNc1ccc(F)cc1
InChIKey: ZNTZYEGSMDHANA-BJMVGYQFSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 307.33, ALogP 3.53, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1
InChIKey: SNWRFBJVHRLSSZ-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 320.44, ALogP 4, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nncn21
InChIKey: JHVQXHFGNWBJHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.36, ALogP 2.71, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: UBFSFUHOVIGDAJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.47, ALogP 3.52, HBA 6, HBD 1, PSA 90.54, QED 0.68
Compound (SMILES): CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIKey: BWLFBCWJSZVMHT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.75, ALogP 3.35, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C1c2ccccc2C(O)(Cc2ccccc2)N1Cc1ccco1
InChIKey: HRCFPENHHNETSY-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 319.36, ALogP 3.32, HBA 3, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1
InChIKey: DRZAWNDYIISVBJ-YRNVUSSQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.75, ALogP 3.21, HBA 4, HBD 0, PSA 70.82, QED 0.81
Compound (SMILES): OC1=C2C(=Nc3nn(-c4ccccc4)c(O)c3C2c2ccc3c(c2)OCO3)CCC1
InChIKey: WIADSOZIOIEWLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.42, ALogP 4.52, HBA 7, HBD 2, PSA 89.1, QED 0.66
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(N4CCN(c5ccccc5)CC4)ccc3c2)CC1
InChIKey: TWZFJQPLNVVNDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.61, ALogP 3.98, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: OATLFTYWKDNQRM-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 478.98, ALogP 4.81, HBA 6, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(O)nc12
InChIKey: NSLDQSFCTBXSAU-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 = 22158 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.26, ALogP 3.58, HBA 5, HBD 2, PSA 66.24, QED 0.67
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: COJVIAYNALTYEO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 6.17, HBA 6, HBD 1, PSA 68.27, QED 0.28
Compound (SMILES): CCC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: YXPSMDYSVHFYOJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 311.41, ALogP 1.12, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): O=C(COc1ccc(F)cc1)NC1CC1
InChIKey: KDWRBFPHMMPMCZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.22, ALogP 1.48, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccncc1
InChIKey: HCTYHMHSTZFBDN-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 226.28, ALogP 2.65, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)C(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: SNKRITMAUOBEJF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.54, ALogP 2.1, HBA 9, HBD 0, PSA 77.77, QED 0.66
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: FDNVTCDQGOVLPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 3.52, HBA 6, HBD 2, PSA 79.52, QED 0.83
Compound (SMILES): CC1CN(c2ccc(Cl)nn2)CC(C)O1
InChIKey: VPUHTJTZKNOQKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.69, ALogP 1.74, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)c1cccs1
InChIKey: OFQHSVSIMICVEF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 4.41, HBA 6, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2
InChIKey: ORLARZUHOHSRIB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.43, ALogP 4.14, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1
InChIKey: YYVSVNOLFFJYOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.32, ALogP 1.93, HBA 8, HBD 2, PSA 102.53, QED 0.41
Compound (SMILES): CC1CSc2n1c(-c1ccccc1)c[n+]2-c1cccc(C(F)(F)F)c1.[Br-]
InChIKey: CSJFFDZMBPLCBW-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.41, ALogP 5.12, HBA 2, HBD 0, PSA 8.81, QED 0.58
Compound (SMILES): Cc1ccc(N2C(N)=C(C#N)C(c3cc(CN4CCOCC4)cs3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: GHLKXUWMZBGJSG-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 488.66, ALogP 4.83, HBA 7, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnc(-c3ccco3)o2)cc1
InChIKey: GXIVOKWSPXFXAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.38, ALogP 3.76, HBA 6, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1
InChIKey: KIPAFZNQLYQZBG-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 245.33, ALogP 1.78, HBA 5, HBD 2, PSA 62.2, QED 0.79
Compound (SMILES): CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(C)n1
InChIKey: GOMDAYLLNRQSTB-XJABCFGWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.94, ALogP 3.8, HBA 4, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccccc2)c1=O
InChIKey: YTEDGAKPDZQUEM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.46, ALogP 4.52, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: BOIMTVKSNAAILP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.45, ALogP -0.26, HBA 6, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: CRMKCWYHTKJQRK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 53182 nM (pChEMBL 4.269999980926514)
Descriptors: MW 399.47, ALogP 2.77, HBA 6, HBD 2, PSA 101.41, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: LFRDEVWAMJRBPU-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 433.42, ALogP 5.24, HBA 2, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIKey: FQEDTIVZEGDPDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.43, ALogP 5.14, HBA 5, HBD 0, PSA 65.74, QED 0.33
Compound (SMILES): CCc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1
InChIKey: MDXNBXXIIVIASB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 374.42, ALogP 2.09, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccnc2)s1
InChIKey: ZDYGPYFUUKNKQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.36, ALogP 1.93, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1
InChIKey: PRDWTKGMTAOAFM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.47, ALogP 3.25, HBA 8, HBD 1, PSA 126.36, QED 0.31
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1C
InChIKey: WUDQVDZDBBSLQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 3.88, HBA 5, HBD 1, PSA 75.02, QED 0.64
Compound (SMILES): CCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2F)no1
InChIKey: RBSDWGCZNUOETF-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.46, ALogP 4.65, HBA 4, HBD 1, PSA 71.36, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIKey: RHDUCVPTBAENLG-SOFGYWHQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.18, ALogP 4.77, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(=O)c3cccnc3s2)c(Br)c1
InChIKey: XPVMDHZRMCTXST-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 348.23, ALogP 3.87, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIKey: ANJFSNNPLUNHIK-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.49, ALogP 4.67, HBA 2, HBD 0, PSA 25.88, QED 0.49
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIKey: AYXODOPLYAXEBR-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 421.45, ALogP 3.58, HBA 6, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIKey: WWLPSQRXWYLVAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 2.6, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccnc2)=NO1
InChIKey: OXHBMLFQCWUEOT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.46, ALogP 4.14, HBA 6, HBD 1, PSA 76.47, QED 0.74
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIKey: VHIDBDDYKFLKHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.55, ALogP 2.43, HBA 9, HBD 1, PSA 91.68, QED 0.51
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1
InChIKey: MAIFMZDPKWIUJV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.4, ALogP 0.48, HBA 6, HBD 2, PSA 96.7, QED 0.73
Compound (SMILES): CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIKey: FLICSFLKDCECGU-UTCJRWHESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.33, ALogP 2.41, HBA 5, HBD 1, PSA 92.95, QED 0.3
Compound (SMILES): COc1ccc(OC)c(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)c1
InChIKey: QZIWFFRXIGYSFG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.5, ALogP 4.33, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): Oc1nc(CN2CCCC2)nc2sc3c(c12)CCC3
InChIKey: UCZKSSBNXKRMAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.38, ALogP 2.48, HBA 5, HBD 1, PSA 49.25, QED 0.91
Compound (SMILES): COC(=O)C1=C(C)N(CC(C)C)C(=O)C1
InChIKey: HHJKFUTVFYWCLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.26, ALogP 1.32, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12
InChIKey: IDKXYAANQNIGKA-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 342.35, ALogP 3.06, HBA 6, HBD 1, PSA 94.57, QED 0.69
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cccnc2SC)s1
InChIKey: IQMSWJUSOBIVRL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.46, ALogP 3.81, HBA 6, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): Nc1ccccc1S(=O)(=O)NCCCCc1ccccc1
InChIKey: ASYVSHXCEBDBSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.42, ALogP 2.57, HBA 3, HBD 2, PSA 72.19, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)no1
InChIKey: IBQOSUPAYTVSQE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.87, ALogP 3.72, HBA 8, HBD 1, PSA 103.16, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: YIIXRAGHLUGBCW-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 401.22, ALogP 3.68, HBA 4, HBD 3, PSA 106.91, QED 0.58