lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12
InChIKey: CMYOELAEZMTMGH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.34, ALogP 3.18, HBA 2, HBD 2, PSA 57.25, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)CSC23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1
InChIKey: VYRVHQGOYVQUSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.58, ALogP 3.63, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC
InChIKey: GLQMJMMWJOOUBT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 2.21, HBA 5, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(N)=O
InChIKey: CTKAPWVLWQKJOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.45, ALogP 0.61, HBA 7, HBD 2, PSA 145.1, QED 0.65
Compound (SMILES): Cc1ccc2occ(C3NC(C(=O)O)CS3)c(=O)c2c1
InChIKey: CCXCKWUAHXLOMS-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 291.33, ALogP 1.89, HBA 5, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1sccc1C
InChIKey: WKLYGTUYKOYTIJ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.54, ALogP 4.85, HBA 7, HBD 0, PSA 68.21, QED 0.57
Compound (SMILES): Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1O
InChIKey: HHAHKPMPUAHOKB-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 287.7, ALogP 3.4, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: YZRVQRVLCVYTKC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.32, ALogP 2.84, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: MNNKRGMSLHQOQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.41, ALogP 2.57, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2
InChIKey: JPPBFRWBBBWKEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.54, ALogP 2.65, HBA 6, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc1C(=O)N(C)C
InChIKey: PQVDVNNIIWBKDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.95, ALogP 2.57, HBA 6, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NNC(=O)c1ccccc1O
InChIKey: ZMKXGVATROPYGE-DHDCSXOGSA-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 431.86, ALogP 2.54, HBA 6, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCCCC3C)c2c1.Cl
InChIKey: SAAKJZJFNRQXPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.39, ALogP 3.73, HBA 3, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): CC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: QNIJWEMMPDSNEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.47, ALogP 4.4, HBA 7, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): COc1ccccc1-n1cnc(N)c1C(C)=O
InChIKey: TULOCRNGTMNOCV-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 231.25, ALogP 1.67, HBA 5, HBD 1, PSA 70.14, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1cc(C)c2c(O)cccc2n1
InChIKey: CGGSTYDVWWUILD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc1
InChIKey: NTFKQIPRFHJKTN-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 487.56, ALogP 3.04, HBA 9, HBD 1, PSA 97.12, QED 0.41
Compound (SMILES): COc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12
InChIKey: AYHABYZVLDOLII-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 296.28, ALogP 2.91, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)C1CCCO1
InChIKey: HTCLORYTUKXRNA-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 288.12, ALogP 2.71, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1
InChIKey: UIHKCCUHPXZQAA-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 375.48, ALogP 2.81, HBA 4, HBD 1, PSA 78.84, QED 0.89
Compound (SMILES): COc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC
InChIKey: LXBMRKPVQBTWKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.48, ALogP 5.12, HBA 5, HBD 0, PSA 57.85, QED 0.58
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: HJUZFZXVCITAKS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 317.7 nM (pChEMBL 6.5)
Descriptors: MW 337.42, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): Cc1cc(C)c(C#N)c(SC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1
InChIKey: RHHQRQUFFMNMCH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.53, ALogP 4.73, HBA 4, HBD 0, PSA 59.74, QED 0.59
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIKey: QULBVRZTKPQGCR-FVGYRXGTSA-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 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1
InChIKey: DQRJVWQUFDYTEQ-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 310.35, ALogP 2.92, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)Nc1ccc2c(c1)CCC2
InChIKey: UDEGUSADZDFQHJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.37, ALogP 2.11, HBA 6, HBD 3, PSA 95.34, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1
InChIKey: CRPIPIZFPMPEDX-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.41, ALogP 3.09, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIKey: PZKVWVYTSBZQJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.31, ALogP 2.75, HBA 4, HBD 1, PSA 67.26, QED 0.67
Compound (SMILES): CCCCCCCCCS(=O)(=O)Nc1cc(C)ccn1
InChIKey: MLVWJOFMWDPFCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.45, ALogP 3.88, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ZLDKLCCBDVNFJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): Brc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: QKNJQXDBIRDVFB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.14, ALogP 4.17, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: UTRVPEIHNZHTEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 0.65, HBA 6, HBD 1, PSA 102.01, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(OC)cc3)c(S)n2)cc1
InChIKey: ODKDXITYOHYPBY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.39, ALogP 3.85, HBA 5, HBD 1, PSA 36.28, QED 0.74
Compound (SMILES): O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MVEATXROYCMTPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.16, ALogP 2.91, HBA 6, HBD 1, PSA 102.95, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1
InChIKey: IZLCAYHFLKSCCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.28, ALogP 3.34, HBA 6, HBD 0, PSA 85.16, QED 0.44
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: AHCWZEKNBFRKFE-VMDGZTHMSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.41, ALogP 4.57, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1
InChIKey: RKBJVTYCTWFERX-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 264.31, ALogP 3.28, HBA 5, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): Cc1nonc1C1CCCN1Cc1c[nH]nc1-c1ccc2c(c1)OCO2
InChIKey: UTCNUCRRHQJNFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 2.83, HBA 7, HBD 1, PSA 89.3, QED 0.77
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(C(=O)Nc3ccccc3)CC2)CC1
InChIKey: HOOWTOLZGZVLGU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.49, ALogP 3.58, HBA 3, HBD 1, PSA 57.58, QED 0.87
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1
InChIKey: DTTPYGBANOJLFJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.31, ALogP 0.75, HBA 6, HBD 2, PSA 104.14, QED 0.78
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIKey: IHMYKDIATKXECK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 271.28, ALogP 1.85, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): CCOC(=O)Cc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1O
InChIKey: WZMFZDDEILVMEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): COc1ccc(-c2csc3ncnc(O)c23)cc1
InChIKey: VCWRNMKIIYUFIP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 15570 nM (pChEMBL 4.809999942779541)
Descriptors: MW 258.3, ALogP 3.07, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIKey: RSCMVRBCGVUKGX-CCEZHUSRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.27, ALogP 3.29, HBA 5, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: JYVHMHILUWCKBD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.41, ALogP 3.51, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(-c2ccncc2)s1
InChIKey: PQXSZIBWQDBEPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.38, ALogP 2.84, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CN1/C(=C\C(=O)c2ccco2)c2ccccc2CC1(C)C
InChIKey: WNERHBIETUAATP-PTNGSMBKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.77, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c2ccccc2O1
InChIKey: KAUOJFJXPSCSAY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.27, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1
InChIKey: LCXHQANCRAFSJV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.46, ALogP 3.65, HBA 5, HBD 0, PSA 45.92, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)C(C)n1cccc1C(=O)c1ccccc1
InChIKey: CROMAFHCQVOYNP-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 362.43, ALogP 3.61, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): Cc1csc(SCC(=O)NC(=O)C2CCCCC2)n1
InChIKey: HXXDMZNDZTWVMT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.43, ALogP 2.77, HBA 5, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCOC(=O)CCc1c(O)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: HEBNNXNIZHNDRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 3.24, HBA 6, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N
InChIKey: JSJJZYVAUBHMLJ-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 255.3, ALogP 2.33, HBA 4, HBD 0, PSA 67.89, QED 0.72
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: LLWHYTJSWHHFHS-NHDPSOOVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 3, PSA 105.34, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)n1Cc1ccc(F)cc1)n2C
InChIKey: PAVWEUKHMVLXEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.5, ALogP 3.86, HBA 8, HBD 0, PSA 76.62, QED 0.36
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1OC
InChIKey: DTEIQLKNZBDZJZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.49, ALogP 2.45, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CC(=O)N(C)C
InChIKey: JCCPOMGCRKNBLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.2, ALogP 3.24, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: HGPPYBUJGWGYGI-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 443.53, ALogP 2.21, HBA 6, HBD 1, PSA 97.71, QED 0.6
Compound (SMILES): O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TTZCSOWBEWACCC-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 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c1
InChIKey: DSYLJMMSLXIJPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.51, ALogP 4.55, HBA 5, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)CC1
InChIKey: GWXQBVBGOBNEOW-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 402.54, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(OC)c(O)c3)C(C(=O)OC)=C2)cc1
InChIKey: YQPNZZSFECBZKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.47, ALogP 3.3, HBA 9, HBD 1, PSA 111.6, QED 0.48
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N
InChIKey: NRDCILSNYFGEBU-HEVZOGSJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 451.54, ALogP 2.67, HBA 10, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: FIOZMKJPWNSNMW-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 528.34, ALogP 1.39, HBA 8, HBD 3, PSA 149.13, QED 0.46
Compound (SMILES): Nn1c(COc2ccccc2)nc2ccccc2c1=O
InChIKey: YEZWAJDLKMDLJK-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 267.29, ALogP 1.69, HBA 5, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FGSUFNFKVIVYCH-FQEVSTJZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.54, ALogP 2.94, HBA 5, HBD 3, PSA 116.56, QED 0.4
Compound (SMILES): CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1
InChIKey: IUNQWNQPBQOBMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.44, ALogP 5.24, HBA 3, HBD 2, PSA 45.06, QED 0.38
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C
InChIKey: OYGLDMHYKUEEOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.6, ALogP 1.57, HBA 9, HBD 1, PSA 123.49, QED 0.42
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)CCC(=O)O
InChIKey: IFHQAPKTZRSYEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.78, ALogP 1.38, HBA 4, HBD 4, PSA 124.6, QED 0.55
Compound (SMILES): COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1
InChIKey: YOWQOKYIMHGLTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.42, ALogP 3.43, HBA 7, HBD 1, PSA 97.83, QED 0.64
Compound (SMILES): Cc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(O)n2n1
InChIKey: LDYKXMBGFRUBTM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.44, ALogP 2.13, HBA 7, HBD 2, PSA 109.48, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)C34CCC(C)(C(=O)C3)C4(C)C)CC2)cc1
InChIKey: OEMWHHCDKIGSNN-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 370.49, ALogP 3.13, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CC1=C(C(=O)NCc2cccc(Cl)c2)C2(CCCCCC2)OC1=O
InChIKey: BTYQUUYRQYBCOE-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 347.84, ALogP 3.92, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(C)Sc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: RNWQXSYXBYYSJN-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 383.47, ALogP 3.58, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: MMRNSEFJHIVRBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: OHJPWWXOZRDWSN-FBMGVBCBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.53, ALogP 3.21, HBA 7, HBD 1, PSA 76.34, QED 0.48
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1
InChIKey: TZSIZLLPYLIISO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.87, ALogP 4.27, HBA 7, HBD 0, PSA 74.45, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1
InChIKey: BIPYEWPIKKNUMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.38, ALogP 1.92, HBA 5, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c(C#N)c1C
InChIKey: NIAUUAXMPNTHHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.4, ALogP 4.93, HBA 8, HBD 2, PSA 120.76, QED 0.35
Compound (SMILES): CC1CCCC(C(=O)OCc2ccccc2)N1.Cl
InChIKey: MPFRRROQGKHSEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.31, ALogP 2.26, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIKey: JUAGABVGZNQIEE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 427.53, ALogP 2.39, HBA 8, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: NWLOCYNIBLCCCR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.21, ALogP 0.83, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2SC(C)C3)cc1.[Br-]
InChIKey: AEDXVZJBPSPCGC-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.34, ALogP 4.7, HBA 3, HBD 0, PSA 18.04, QED 0.59
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1
InChIKey: DKWXGSWXVDOMJH-XBXARRHUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.25, ALogP 1.23, HBA 6, HBD 2, PSA 118.82, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: CDNLQBBIBMRDFV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 3.69, HBA 6, HBD 2, PSA 110.42, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1
InChIKey: KTQSMOVKNNMQQF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.39, ALogP 1.5, HBA 9, HBD 4, PSA 144.31, QED 0.51
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: KIBFTJBXMYHBGA-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 357.48, ALogP 3.66, HBA 5, HBD 0, PSA 54.68, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)cc1OC
InChIKey: RJPBPYIQAXBWNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.47, ALogP 3.64, HBA 7, HBD 1, PSA 97.38, QED 0.57
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SSYYPEMPGBAZTI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.51, ALogP 1.83, HBA 7, HBD 2, PSA 125.54, QED 0.52
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2)NC1CCCCC1
InChIKey: NQEFKEDJCBBEHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.46, ALogP 2.22, HBA 6, HBD 2, PSA 110.11, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: FXNKQWYBLXKGFU-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 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88