lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(=O)O)CO1
InChIKey: FTANSINBCSVDAW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.44, ALogP 1.53, HBA 6, HBD 3, PSA 113.96, QED 0.68
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1
InChIKey: NOGGEOGVLCVCIF-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 388.41, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1
InChIKey: VCJAJELZRWTGOC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 345.49, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C
InChIKey: NNAXODQWZRUYLQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.54, ALogP 3.89, HBA 6, HBD 0, PSA 76.8, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MXXNVSHHJRUVJF-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 371.42, ALogP 5.36, HBA 5, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)c1
InChIKey: TTXVXHOMGGIINU-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 423.42, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1
InChIKey: QPHLYDOHVBOKRT-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 369.85, ALogP 2.79, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: FVOLIOCMQRRKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.58, ALogP 4.17, HBA 6, HBD 3, PSA 124.77, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nccn2C)ccc1C
InChIKey: VGMFOTSDXSGUSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.54, ALogP 2.49, HBA 6, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): COc1cc(C(=O)NCCCN(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OBHKLQMTEGZZBU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.46, ALogP 3.41, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-UROMYXJWSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Br.CCCCCCC1CC(CSC(=N)N)OC1=O
InChIKey: FVAOZGXHFWDDDT-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 258.39, ALogP 2.52, HBA 4, HBD 2, PSA 76.17, QED 0.32
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)n2)cc1
InChIKey: DIQULWXMLDCNSI-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 430.87, ALogP 4.39, HBA 6, HBD 1, PSA 80.49, QED 0.65
Compound (SMILES): CC(=O)NCCNc1cc(-c2ccccc2CN(C)C)ncn1
InChIKey: KSSFBKAJHYFWHV-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 313.41, ALogP 1.75, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): CC1=N[C@@](C)(COC(=O)[C@]2(C)N[C@](C)(CO)CO2)COC1=O
InChIKey: IVDWMMUHUNCHLW-MGPQQGTHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.34, ALogP -0.61, HBA 8, HBD 2, PSA 106.45, QED 0.67
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XKQZUHZTVITZBT-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 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCCn1c2ccc(F)cc2c2nnc(SCCN(CC)CC)nc21
InChIKey: DHZHZLVPBLAMPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.49, ALogP 3.96, HBA 6, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC
InChIKey: DQBIMMDGCPNLKL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.58, ALogP 4.35, HBA 7, HBD 0, PSA 55.13, QED 0.43
Compound (SMILES): O=C(NCC1COc2ccccc2O1)Nc1ccccc1F
InChIKey: IRNDCSAPGMEUML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.31, ALogP 2.79, HBA 3, HBD 2, PSA 59.59, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: VUAJTZUMXHXMEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.37, ALogP 2.19, HBA 6, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(=O)n(C)c2c(C(N)=O)nc(-c3cccc(OC)c3OC)nc21
InChIKey: UWJMSMDLUILZPN-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.44, ALogP 1.91, HBA 9, HBD 1, PSA 123.49, QED 0.49
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)NO
InChIKey: UWBSKAUKCJASEI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.74, ALogP 2.12, HBA 5, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: KFXPWWLDCOYLCH-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.43, ALogP 3.31, HBA 7, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1OC
InChIKey: BNZDLWWWAMKEHO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.47, ALogP 0.99, HBA 8, HBD 1, PSA 111.99, QED 0.59
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
InChIKey: DXBBXOCJMOGJNI-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 337.31, ALogP 1.59, HBA 5, HBD 4, PSA 141, QED 0.65
Compound (SMILES): C[C@@H](C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2CCCCC2C1=O
InChIKey: KAQUWVIVXQHABF-IGEOTXOUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.53, ALogP 0.1, HBA 7, HBD 2, PSA 152.94, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KORSRGSVPLWDNL-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 415.41, ALogP 4.08, HBA 6, HBD 1, PSA 113.64, QED 0.38
Compound (SMILES): O=c1c2ccccc2nc(SCCN2CCOCC2)n1CCc1ccccc1
InChIKey: GPXKOGATHSKDNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.53, ALogP 3.06, HBA 6, HBD 0, PSA 47.36, QED 0.45
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: DWELZJWIKCDMMG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.16, ALogP 1.46, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)C1CCCO1
InChIKey: NXHPKTOVPYAVGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 2.46, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(Cl)c1O
InChIKey: DMNDXSCVQRPLAD-SOFGYWHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.79, ALogP 5.07, HBA 5, HBD 1, PSA 85.49, QED 0.5
Compound (SMILES): O=C(c1nnsc1[S+]([O-])c1ccc(Cl)cc1)N1CCOCC1
InChIKey: WMRWVWBYLXHASB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.84, ALogP 1.83, HBA 6, HBD 0, PSA 78.38, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1
InChIKey: LZWRZKGHRQCOTO-ZDUSSCGKSA-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 387.49, ALogP 3.61, HBA 6, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1
InChIKey: PDGPVPNCIQNQKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.55, ALogP 4.07, HBA 9, HBD 0, PSA 90.44, QED 0.34
Compound (SMILES): COCCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIKey: UVSMCFQNZWZRBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.5, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1
InChIKey: WBQPHPWAKVEBSO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.47, ALogP 0.75, HBA 5, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HXEYXPAQMJZBOH-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 383.42, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)CC1
InChIKey: AWONOMOUJUIQSM-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 524.02, ALogP 3.17, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)cc2oc1=O
InChIKey: CMGCCNJBSFJNHW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 2.82, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1cc(Cl)ccc1O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: GATUQHDVDFCDBZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.91, ALogP 2.98, HBA 6, HBD 4, PSA 124.6, QED 0.44
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cn1
InChIKey: OHTCGVQLNPWCKF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.75, ALogP 1.63, HBA 6, HBD 2, PSA 110.53, QED 0.77
Compound (SMILES): Cl/C(=N\c1cccc2ccccc12)N(c1ccccc1)c1ccccc1
InChIKey: XWFIEOIMMLRDEE-WJTDDFOZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.86, ALogP 6.9, HBA 1, HBD 0, PSA 15.6, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: AMEXBLWRZMKJDW-XSFVSMFZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.95, ALogP 6.21, HBA 4, HBD 1, PSA 67.05, QED 0.28
Compound (SMILES): Cc1cccc(NC2=NCC(=O)N2Cc2cccs2)c1.Cl
InChIKey: HIJFKEPEWVSMGB-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 285.37, ALogP 2.87, HBA 4, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): CCCCOc1ccc(C2CC(=O)N(C)C2=O)cc1
InChIKey: ULQYRSURKWUPJJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 2.34, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(CNC2CCCCCC2)c1
InChIKey: MNFNIGCTFAIZQF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.33, ALogP 3.41, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NC1CCCC1
InChIKey: FVDKMSZYWPTXJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.44, ALogP 2.79, HBA 6, HBD 2, PSA 101.8, QED 0.65
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12
InChIKey: JXUHSUSCLWIKEW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.39, ALogP 4.04, HBA 5, HBD 1, PSA 62.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C1c3ccccc3CCN1C2=O
InChIKey: BLRXXDFIYYUYFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.48, ALogP 3.45, HBA 5, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cccc(Cl)c1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: SMWGNOBSKVAVGV-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 386.84, ALogP 4.03, HBA 7, HBD 1, PSA 89.6, QED 0.79
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1C)c1ccccc1
InChIKey: YTQRKKSLHYYUPJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.53, ALogP 3.25, HBA 8, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccccc1C(=O)O
InChIKey: TUXINTWSYHXSCW-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 285.3, ALogP 2.57, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: CHGYWYUCWXQANR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnn(-c4ccccc4C)c3)no2)cn1
InChIKey: OBLIWFIHUALZJM-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 417.47, ALogP 3.72, HBA 7, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): COC(=O)c1ccc(OC)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1
InChIKey: FSSKQDPNGBAMDX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.39, ALogP 1.61, HBA 8, HBD 0, PSA 79.53, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: HBZPNOOQJXGFBR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.3, ALogP 3.11, HBA 6, HBD 0, PSA 78.11, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: XGKIRMXYDHVDBX-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 334.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: RDSGOKFDFSFIQW-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 490.56, ALogP 3.29, HBA 10, HBD 2, PSA 118.65, QED 0.35
Compound (SMILES): Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: VUXHMFSWDLVZNQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.55, ALogP 4.08, HBA 6, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): O=C(Cc1ccc(F)cc1)OCC(=O)c1cc2ccccc2o1
InChIKey: ZYBYYHVLUVVJMS-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 312.3, ALogP 3.54, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21
InChIKey: WRIVUQGWNCNNGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.29, ALogP 3.56, HBA 4, HBD 0, PSA 64.35, QED 0.54
Compound (SMILES): N#Cc1c(S)nc(-c2ccccc2Cl)c2c1CCCC2
InChIKey: DRCZQXMXMILRTM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.81, ALogP 4.44, HBA 3, HBD 1, PSA 36.68, QED 0.79
Compound (SMILES): Cc1ccc(CCNC(=O)c2c(C)oc3nc(C)nc(N4CCOCC4)c23)cc1
InChIKey: YBAPQJCJSQPBRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.48, ALogP 2.96, HBA 6, HBD 1, PSA 80.49, QED 0.72
Compound (SMILES): COc1cc(CCNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C)c2)cc(OC)c1OC
InChIKey: TYJGEGGAVDLLFE-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 486.61, ALogP 5.61, HBA 5, HBD 1, PSA 61.72, QED 0.33
Compound (SMILES): O=C(CC[N+](=O)[O-])OCC1OC(O)C(OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])C1OC(=O)CC[N+](=O)[O-]
InChIKey: JMPKPWBLQUWFHQ-ZPQBGBSUSA-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 584.4, ALogP -2.35, HBA 18, HBD 1, PSA 307.22, QED 0.08
Compound (SMILES): OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1
InChIKey: OCVRKDMRZFCUEE-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 404.35, ALogP 4.96, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2O[C@H]([C@@H](Br)[C@H]2Br)[C@H]1C(=O)O
InChIKey: YAUAFDGEUWEBOP-CNWJWELYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.96, ALogP 0.7, HBA 3, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: LCTXIMRGXBEDBE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.58, ALogP 2.97, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIKey: MFCSRCGXHZOUMY-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 436.29, ALogP 2.13, HBA 9, HBD 0, PSA 87.85, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: NVPAJUXKLYDSOF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): c1csc(-c2ccc3ccccc3n2)c1
InChIKey: KSHYDMGICWRWSL-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 211.29, ALogP 3.96, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC1CCCCC1NC(=O)C(=O)NCC1CCCO1
InChIKey: QLPFCVOKIOZXPQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 0.98, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1
InChIKey: LLNZVRCHUHIFMZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.22, ALogP 5.07, HBA 4, HBD 1, PSA 72.45, QED 0.48
Compound (SMILES): CCCCN(C)CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: CDEBSBVTOPQQDC-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 422.53, ALogP 2.39, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIKey: VELGZPKQLVRKPE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.65, ALogP 4.72, HBA 9, HBD 1, PSA 85.32, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCCC1
InChIKey: WRMXDAXXXGNWKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.86, ALogP 4.41, HBA 6, HBD 0, PSA 76.55, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIKey: HOCWIWIJKWYAID-RVDMUPIBSA-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 450.38, ALogP 6.35, HBA 5, HBD 1, PSA 104.84, QED 0.22
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc3ccccc3c2)cc1
InChIKey: OCHUYZCQFZEMGU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.35, ALogP 3.84, HBA 3, HBD 2, PSA 62.18, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC
InChIKey: JMGIBJASHRJCBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.42, ALogP 4.05, HBA 6, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
InChIKey: QIOHYPLXVPVHCS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 553.91, ALogP 4.41, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): CC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1
InChIKey: INOLKJOONOEYCD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.54, ALogP 2.86, HBA 6, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1
InChIKey: VCXQHHJYPXWYIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.46, ALogP 2.16, HBA 6, HBD 2, PSA 113.43, QED 0.77
Compound (SMILES): C=CCn1c(C)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIKey: UWBTVGKORDZYDK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.42, ALogP 0.51, HBA 9, HBD 2, PSA 128.66, QED 0.42
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccccc1
InChIKey: BAAXTWGIWRHQSD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.37, ALogP 3.57, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)c1
InChIKey: FIRRKNUKKVLFKU-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 363.46, ALogP 4.71, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): COc1cc2nc(CN3CCC(Cc4ccccc4)CC3)nc(O)c2cc1OC
InChIKey: WIIGNNUIICEZPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 3.81, HBA 6, HBD 1, PSA 67.71, QED 0.69