lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC
InChIKey: NNPVKMVWMOXXKC-QINSGFPZSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.54, ALogP 2.8, HBA 7, HBD 1, PSA 102.37, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1
InChIKey: BZEORAMVBCWAQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 1.92, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIKey: ZLGDGSVCLXPHPB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 1.9, HBA 6, HBD 2, PSA 102.42, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCCNC(=O)c2cccnc2)c1
InChIKey: UBWMEQXZVOVNNY-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 343.38, ALogP 1.65, HBA 5, HBD 2, PSA 89.55, QED 0.71
Compound (SMILES): CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)cc1OCC
InChIKey: ZIXIHIMMEWWUDN-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 438.55, ALogP 4.42, HBA 5, HBD 2, PSA 90.65, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1Cc1ccco1
InChIKey: CFNYVWRRWKNKAN-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 489.6, ALogP 4.28, HBA 11, HBD 0, PSA 88.49, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MVLMQXKBXQKTRT-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 384.28, ALogP 4.11, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): CC1CC(C)CN(CC(=O)c2cccs2)C1
InChIKey: ACIJFDPQPGAVFA-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 237.37, ALogP 2.91, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN(C)/C=C/C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: MCOKEDWZWYSAKF-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.22, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1C
InChIKey: IHHUWLSLYRUBHD-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 361.45, ALogP 3.52, HBA 4, HBD 1, PSA 56.67, QED 0.76
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: ARJXKQPTSADKFD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.34, ALogP 2.27, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: MGFNXWYSLOODOM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.01, ALogP 4.04, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SDWLAGHWNNOGKY-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 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCNCC2)cc1
InChIKey: MICJKRACZAEWCS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.38, ALogP 1.33, HBA 3, HBD 1, PSA 18.51, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O
InChIKey: VKIQOGISLGMAOH-UYRXBGFRSA-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 438.46, ALogP 2.5, HBA 5, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1
InChIKey: MNQDHXALIYRFFY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.5, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N
InChIKey: XMEZUIVLHTUGEP-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 297.38, ALogP 3.34, HBA 5, HBD 2, PSA 78.91, QED 0.66
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(O)cc1
InChIKey: NIQFPYKXJLXCKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.73, ALogP 3.45, HBA 6, HBD 1, PSA 85.45, QED 0.74
Compound (SMILES): CCn1c(SC)nc2c(c1=O)SC(C)C2
InChIKey: IRMIZNRQPBOURR-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. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.37, ALogP 2.02, HBA 5, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)NC2=NCCS2)cc1
InChIKey: XGJKKNLSCCQUEF-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 306.43, ALogP 2.97, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)CCC2=O)cc1
InChIKey: YHTLOPSFSPBSAK-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 382.44, ALogP 1.02, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c[nH]c2ccccc12
InChIKey: RROQLCSOQPNLTB-OQLLNIDSSA-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 375.34, ALogP 2.53, HBA 4, HBD 3, PSA 119.57, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1
InChIKey: BILMSGKVTSDFGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.47, ALogP 2.68, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): COc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O
InChIKey: BWAMXUZHCREIIZ-OQLLNIDSSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 57880 nM (pChEMBL 4.239999771118164)
Descriptors: MW 438.55, ALogP 1.71, HBA 7, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CCN(CC)C(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIKey: FJAALUHBKKYTMI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.41, ALogP 2.34, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: JQDUGVNKUIHLBM-ZZXKWVIFSA-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 400.38, ALogP 2.24, HBA 4, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: JEXPEWCOHHVKGI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.49, ALogP 2.94, HBA 5, HBD 0, PSA 72.27, QED 0.68
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2
InChIKey: PMUMCICNFZUWHF-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 269.32, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)N2CCCC2)cc1OCC
InChIKey: DNWNHRSQWUGZKF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 321.37, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)o1
InChIKey: LEBFXWUDMPQXCH-VOTSOKGWSA-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 285.3, ALogP 3.25, HBA 3, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): C=CCC(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: SRXVZQSRVMRLMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.67, ALogP 1.79, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: JPKWLUMWMBWVLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.37, ALogP 1.72, HBA 4, HBD 1, PSA 87.57, QED 0.93
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIKey: CBWLBKHONHLTEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.45, ALogP 3.12, HBA 5, HBD 0, PSA 76.45, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC
InChIKey: NNHHHPLVQBGVEO-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 293.35, ALogP 2.43, HBA 7, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)o1
InChIKey: AZSOMGYAVHMLCV-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 302.36, ALogP 2.03, HBA 5, HBD 2, PSA 97.8, QED 0.7
Compound (SMILES): Cc1nc2c3ccccc3n(Cc3ccccc3F)c2s1
InChIKey: SSOCYUNNBKZOMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 4.75, HBA 3, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3OC(F)F)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: PASXOQMBSRXXQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.56, ALogP 6.01, HBA 7, HBD 2, PSA 101.41, QED 0.22
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c1C
InChIKey: KLFHHGRNQBQZDY-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 456.59, ALogP 4.17, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCOCC4)nc32)cc1
InChIKey: ADVVDMPYHYRMJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.53, ALogP 2.37, HBA 9, HBD 0, PSA 75.44, QED 0.48
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CC(=O)O
InChIKey: BTKJERIPZCSYFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.77, ALogP 4.49, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): SC1=NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12
InChIKey: AAQAWYFTVFRUML-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.5, ALogP 4.6, HBA 2, HBD 1, PSA 15.6, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2
InChIKey: QMSVQYZNCHDRAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 2.92, HBA 6, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(Cl)cc2)cc1OC
InChIKey: LXWOKFDYRNWZRB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.84, ALogP 3.28, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): COc1cc(OC)c(NC(=O)CCc2nc(-c3cccs3)no2)cc1Cl
InChIKey: GNNLYRNKQMRQMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.85, ALogP 4.04, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CEMLCGOHMCRJSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.68, ALogP 3.8, HBA 5, HBD 0, PSA 94.35, QED 0.3
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCNCCO.Cl
InChIKey: VHEAXOIQHTZDFE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.22, ALogP 2.06, HBA 4, HBD 3, PSA 53.52, QED 0.61
Compound (SMILES): CCCCCN(C(=O)CCCSc1nncs1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: MAHQTBXEQBNAAY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.62, ALogP 2.87, HBA 9, HBD 2, PSA 126.97, QED 0.35
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccnc1
InChIKey: REPNFMFZIMCGLI-GDNBJRDFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3nnc(SCCOC)s3)CC2=O)cc1
InChIKey: UTIRWVWIJXKTEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.53, ALogP 2.67, HBA 8, HBD 1, PSA 93.65, QED 0.38
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21
InChIKey: NGPDZEACIWDCKX-WUDKWMPASA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 264.32, ALogP 1.47, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CCCc1ccc2oc(C(=O)N(C)Cc3nccs3)c(C)c2c1
InChIKey: GSWAFJJYOAKYDQ-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 328.44, ALogP 4.42, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12
InChIKey: FFDCEFNFRDDDBS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.9, ALogP 5.39, HBA 6, HBD 0, PSA 67.13, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12
InChIKey: WHJOKSDRDMWNHE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.41, ALogP 3.29, HBA 5, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: ACWAQXKQRDOLIC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.41, ALogP 4.32, HBA 7, HBD 2, PSA 134.59, QED 0.37
Compound (SMILES): N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O
InChIKey: LDVJZYDVIZUKQO-XFXZXTDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.28, ALogP 2.85, HBA 5, HBD 2, PSA 116.26, QED 0.3
Compound (SMILES): O=C(CNCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIKey: FTDDAKHUTCFVDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.79, ALogP 2.84, HBA 4, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCC1(CCCC(=O)c2ccc(F)cc2)C(=O)NC(=S)NC1=O
InChIKey: DYYFBMSNWJBSGJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.39, ALogP 2.11, HBA 4, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): Cc1cc(C)cc(COn2ccnc2)c1
InChIKey: XZOKMCRHCVZZRU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.26, ALogP 2.13, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(C)=O)c2)c2ccccc12
InChIKey: LQULJHQENOUPKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 4.25, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): CN(C)c1oc(-c2ccccc2)nc1C#N
InChIKey: YXOHQILNFAPXOO-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 213.24, ALogP 2.28, HBA 4, HBD 0, PSA 53.06, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2occc2C)CC1
InChIKey: VITGJHOMOGMFKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.46, ALogP 4.01, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)cc1OC
InChIKey: RHJLLTUJDMHOOT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.46, ALogP 2.97, HBA 5, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): O=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIKey: ASHIAZHAFARVET-DHZHZOJOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.27, ALogP 3.12, HBA 3, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1c(C)cc(C)cc1Cl
InChIKey: AQUKDMWAWDJVSM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.75, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: BFFFQVBFGWSBPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.44, ALogP 4.51, HBA 5, HBD 2, PSA 79.25, QED 0.62
Compound (SMILES): COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21
InChIKey: PKBPGUMSJWJVMA-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 1.59, HBA 5, HBD 2, PSA 96.15, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIKey: CCPMJLIQXHEYNU-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.25, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1
InChIKey: IPISOPXEPMDQBE-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 382.51, ALogP 2.94, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): O=C(CN1C(=O)CCC1=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: OUYXTUSKLWTIAK-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 304.39, ALogP 1.47, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: FAEUCHLEAYHNHN-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 339.4, ALogP 2.79, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=S(=O)(O)c1ccccc1
InChIKey: SRSXLGNVWSONIS-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 158.18, ALogP 0.93, HBA 2, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C)CC3)c2)cc1.Cl
InChIKey: KXBDOLCPZSVROG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.51, ALogP 2.49, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2
InChIKey: CHKWJTCAEYFHKQ-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 423.47, ALogP 3.03, HBA 8, HBD 2, PSA 99.53, QED 0.6
Compound (SMILES): CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1C
InChIKey: QOMQEUQOUGCOGI-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 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12
InChIKey: CLSNRKZJPQXFDH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.47, ALogP 4.43, HBA 7, HBD 1, PSA 88.14, QED 0.57
Compound (SMILES): CCOc1ccccc1OCCn1ncc2ccc(OC)c(OC)c2c1=O
InChIKey: KLBFRBAGVUHHIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.41, ALogP 2.89, HBA 7, HBD 0, PSA 71.81, QED 0.61
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: GEJMODXCIJRQRQ-RAXLEYEMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 1.95, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC1CO1)c1cccc2ccccc12
InChIKey: VAUAWMARBANNGG-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 339.42, ALogP 3.43, HBA 3, HBD 0, PSA 49.91, QED 0.67
Compound (SMILES): CN(Cc1cc2ccccc2nc1O)C(=O)C1CCCCC1
InChIKey: YCWFNMBKPTVBNC-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 298.39, ALogP 3.48, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): COc1ccc(N=C(S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: XULKATVQDVQTJO-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 340.37, ALogP 5.05, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1
InChIKey: MPEPIWUHEZXUIW-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 457.33, ALogP 2.62, HBA 6, HBD 1, PSA 70.57, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2
InChIKey: HQSUWYUQLRRQGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.4, ALogP 3.7, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCOCC1
InChIKey: VEHQUQLFVKKXPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.9, ALogP 2.38, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BAZQPZSKCSOREV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 527.62, ALogP 6.02, HBA 6, HBD 0, PSA 78.21, QED 0.26
Compound (SMILES): N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12
InChIKey: FNUXBVWMHRWEPT-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 327.35, ALogP 2.73, HBA 6, HBD 1, PSA 83.08, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccco1
InChIKey: GJZHWYNKYHIYGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.29, ALogP 1.21, HBA 6, HBD 2, PSA 106.48, QED 0.75
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(c2ccccc2C)CC1
InChIKey: BAWVVUMMNCSUAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.48, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): COC(=O)c1cc(OC)c(OCc2cc(C(=O)OC)oc2C)c(OC)c1
InChIKey: JRLFAEZVPPLCKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.35, ALogP 2.76, HBA 8, HBD 0, PSA 93.43, QED 0.69
Compound (SMILES): CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIKey: UNKSPLWFAUWNAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.24, ALogP 2.19, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC
InChIKey: UXQWRZQIPFYXOO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.34, ALogP 4.85, HBA 5, HBD 0, PSA 64.02, QED 0.54