lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O
InChIKey: IBLSUKOLIJOBGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.54, ALogP 1.16, HBA 11, HBD 1, PSA 121.98, QED 0.25
Compound (SMILES): CC1CCCCN1Cc1nc(O)c2ccccc2n1
InChIKey: JKOQEMGETRXOTE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.34, ALogP 2.71, HBA 4, HBD 1, PSA 49.25, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)c1cnccn1
InChIKey: SGSZMAUHFHUXJY-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41364 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.26, ALogP 0.48, HBA 4, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): COc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC
InChIKey: JCLYCNYDDWLMMQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 5.09, HBA 6, HBD 1, PSA 74.61, QED 0.32
Compound (SMILES): O=C(C(Cl)Cl)N1c2ccccc2OCC1c1ccccc1
InChIKey: WTYYCRKMUKXOSB-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 322.19, ALogP 3.96, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCc2ccccc21
InChIKey: JYSPYFPANMITGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 3.12, HBA 5, HBD 0, PSA 68.34, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: SNVWERUQXJGYJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.41, ALogP 2.38, HBA 7, HBD 2, PSA 109.86, QED 0.51
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIKey: GMGAXSWVJGOHPV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.5, ALogP 1.26, HBA 6, HBD 0, PSA 107.78, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: DSGJKYJDSLPWSO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 3.6, HBA 4, HBD 1, PSA 76.38, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC
InChIKey: MNIRUSQTAOVRIE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 4.11, HBA 5, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: APYXPEDRYDFRPG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.55, ALogP 1.93, HBA 7, HBD 1, PSA 79.16, QED 0.56
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: YWPNHCPMOUZXQD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.8, ALogP 1.91, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Br.CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3
InChIKey: JYSXPNJDFDZNNT-MCJVGQIASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.66, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3cccs3)c2c1=O
InChIKey: ZGSCNWHJAMETGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.59, ALogP 4.23, HBA 10, HBD 0, PSA 82.67, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIKey: GFVDPTUHVHHIHR-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.47, ALogP 3.68, HBA 5, HBD 0, PSA 80.06, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)Oc2ccccc2)c(O)c1)c1ccccc1
InChIKey: NMKYSNBCAZHQIO-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 333.34, ALogP 3.86, HBA 4, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC
InChIKey: TXEXZDJOYOQMIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 3.44, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1
InChIKey: JNVCUIYVSFNEQG-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 342.83, ALogP 3.44, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1
InChIKey: FMPMZUAARSQGKI-ATVHPVEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 3.56, HBA 5, HBD 0, PSA 55.04, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: UDKXYQUKCAJUOY-NSHDSACASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 2.12, HBA 5, HBD 3, PSA 113.18, QED 0.71
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C
InChIKey: OHSPLKLDTUQFKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 2.18, HBA 5, HBD 3, PSA 97.36, QED 0.75
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/Nc1ccc(Cl)cc1
InChIKey: IWIGNKGGVOTHJA-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 373.77, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CC/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIKey: QUNGXVLREUQVLU-BMRADRMJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.45, ALogP 1.16, HBA 6, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1cccs1
InChIKey: RBQXDCBQVOXYDO-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 354.46, ALogP 3.39, HBA 5, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCSCC1.Cl
InChIKey: GTDHCZVWIQHHJX-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 255.39, ALogP 1.37, HBA 6, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4)CC3)c2O1
InChIKey: BHKXPKMYXLXUTR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.46, ALogP 3.13, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCc4cccnc4)cc3)Oc3ccccc32)cc1
InChIKey: JPRVTRZXXWVRCZ-OGLMXYFKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.55, ALogP 5.29, HBA 4, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)CC1
InChIKey: ZCOZJNBTEIVXLI-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 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: LTBHYEIQWJQFPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.57, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)cc1CNCCNCCO.Cl
InChIKey: UHQZCINRJIJPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.78, ALogP 1.41, HBA 4, HBD 3, PSA 53.52, QED 0.6
Compound (SMILES): CN(C)c1cc[n+](CC(=O)N2CCCc3ccccc32)cc1.[Cl-]
InChIKey: ZMWWYKBLZPXEKX-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.39, ALogP 2.02, HBA 2, HBD 0, PSA 27.43, QED 0.81
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C.Cl
InChIKey: ZFVPBYVJKUXROG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 3.31, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(-c2csc3nc(C)nc(N4CCN(C(C)=O)CC4)c23)cc1OC
InChIKey: TVZLURHDXQRINF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.52, ALogP 3.35, HBA 7, HBD 0, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)cc1
InChIKey: ZGSMAKABUUKIGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 4.26, HBA 5, HBD 0, PSA 43.82, QED 0.7
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccccc2o1
InChIKey: ZGKKLCVEZYKKDM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.35, ALogP 2.79, HBA 4, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): O=C1C2Sc3nc(O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIKey: WJWCKMBMZIMZKF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.92, ALogP 4.3, HBA 6, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): CC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: KXGMWZMZWBGITP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.38, ALogP 2.74, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): O=C(OC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1=COCCO1
InChIKey: UYGDOIJFVNINBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.79, ALogP 4.47, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: ALFAINUKBRWQPH-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 351.41, ALogP 2.92, HBA 6, HBD 0, PSA 56.71, QED 0.64
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1
InChIKey: YHDAUWWEAKUZCL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.46, ALogP 1.8, HBA 7, HBD 1, PSA 102.43, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: ORMNUNLPLQXJAO-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 400.57, ALogP 3.09, HBA 4, HBD 1, PSA 65.54, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1
InChIKey: KCSGMBXLEFWDCP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.59, ALogP 4.11, HBA 4, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccn2)n1
InChIKey: KZCZSUVPBRJTOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.4, ALogP 2.91, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCC1
InChIKey: NLYFQYZOGYOXBF-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 286.38, ALogP 2.76, HBA 5, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)NCc1cccnc1
InChIKey: RTECBCHECJDJKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 1.87, HBA 6, HBD 1, PSA 84.84, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2O)on1
InChIKey: KEZNCIRVRQUVMY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.28, ALogP 4.32, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)cn2ccccc12
InChIKey: PNHPFUYVUSWNHH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 17357 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.76, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PARIQLKLGNMTST-PKNBQFBNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.55, ALogP 2.57, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): O=C(O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIKey: JLIBCNOIXXQBPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.27, ALogP 0.48, HBA 5, HBD 3, PSA 117.5, QED 0.56
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1
InChIKey: NVXIBTGVCYADNS-LDADJPATSA-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 316.43, ALogP 5.33, HBA 3, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): CCCN=C(S)NC1CCCC1
InChIKey: UADDBGFVTLKPOA-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 186.32, ALogP 2.21, HBA 1, HBD 2, PSA 24.39, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1
InChIKey: DNUUFHXNFRPPDX-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 280.42, ALogP 4.06, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC(N=C(S)NCCCN1CCOCC1)C1CC2CCC1C2
InChIKey: RCRSUUKSJLBIGR-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 325.52, ALogP 2.41, HBA 3, HBD 2, PSA 36.86, QED 0.34
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CBr
InChIKey: IMCIDXDPSMQGLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.38, ALogP 5.08, HBA 4, HBD 1, PSA 42.98, QED 0.44
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CS(=O)(=O)C2
InChIKey: WUGXREJHXXGSSL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.39, ALogP 1.62, HBA 8, HBD 0, PSA 100.9, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3s2)o1
InChIKey: WMCXRJZXJIMEPS-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 245.26, ALogP 3.25, HBA 4, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCC(C)C2
InChIKey: UEIXGTSTCZQVRY-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 404.51, ALogP 3.61, HBA 6, HBD 1, PSA 84.83, QED 0.79
Compound (SMILES): C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZBLVRYCQBKPLSS-WEVVVXLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.78, ALogP 1.17, HBA 6, HBD 1, PSA 75.92, QED 0.92
Compound (SMILES): CC(=O)c1cc2c(C)cc(=O)oc2cc1O
InChIKey: AYAFDQIOLUUJHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.21, ALogP 2.01, HBA 4, HBD 1, PSA 67.51, QED 0.59
Compound (SMILES): Cc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1
InChIKey: CCKUDAZHDOXCHD-XMHGGMMESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.5, ALogP 6.41, HBA 5, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N
InChIKey: BIHHVGJVOJSEMM-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 267.31, ALogP 2.6, HBA 5, HBD 0, PSA 58.16, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1
InChIKey: IRUYXYLTCBAGIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.49, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): N#CCN1C(=O)C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: OMCSSEOQFCJAPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 0.55, HBA 6, HBD 0, PSA 93.95, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PNHXHBPAIXTOFK-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 484.62, ALogP 2.09, HBA 6, HBD 0, PSA 108.9, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: PUOFSZXNWVYTDA-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 360.5, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O
InChIKey: QCNRFFFEECIZSP-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 483.32, ALogP 4.69, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: QSOMZIBTZRYYGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: FBVSYPIUCWRDNG-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 252.32, ALogP 4.2, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1cc(NC(=O)C(=O)NNC(=O)C2CCCCC2)c(OC)cc1Cl
InChIKey: SVAXVTUFKPNMGL-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 383.83, ALogP 2.02, HBA 5, HBD 3, PSA 105.76, QED 0.54
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1SCc1ccccc1Cl
InChIKey: GOFZHUIQPCJIMG-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 391.92, ALogP 3.09, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1
InChIKey: ZNJMPHGUFTXORV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.83, ALogP 3.69, HBA 7, HBD 1, PSA 74.09, QED 0.63
Compound (SMILES): CCCOc1nnnn1-c1ccccc1
InChIKey: UTZYGYTXCPCVIH-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 204.23, ALogP 1.45, HBA 5, HBD 0, PSA 52.83, QED 0.76
Compound (SMILES): O=C(O)c1cc(NN=C2CCN(Cc3ccccc3)CC2)ccc1Cl
InChIKey: OTKRXPNNFDCFLY-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 357.84, ALogP 4.1, HBA 4, HBD 2, PSA 64.93, QED 0.79
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIKey: VBSIPHIHTFVZBU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 350.49, ALogP 3.82, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): COc1ccc(-n2nc3c(N)nnc-3cc2O)cc1
InChIKey: DMGDYINRNMCPOO-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 257.25, ALogP 1.06, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): O=C1OC(Nc2ccc3ncccc3c2)c2ccccc21
InChIKey: GTEDHMHLVXBEGM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.3, ALogP 3.52, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Br)cn12
InChIKey: VVXKMWZZOODTGL-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 379.26, ALogP 5.21, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: SPYJHOLPYDPFDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.42, ALogP 4.52, HBA 7, HBD 1, PSA 106.01, QED 0.46
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(C#N)c1
InChIKey: FHULEMCJMSXULM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.47, ALogP 1.9, HBA 6, HBD 2, PSA 97.7, QED 0.73
Compound (SMILES): O=c1c(Cl)c(NCc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: ANRSIGUDHUBZOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.89, ALogP 4.57, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: YRZFCIYJGPXHAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.28, ALogP 5.07, HBA 5, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): COc1ccccc1OCCn1c(SCC(N)=O)nc2ccccc21
InChIKey: QVYUKGFBHFAWEU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 357.44, ALogP 2.7, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): COCc1cc(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc12
InChIKey: HHWCRQNPINKZNH-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 50240 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.43, ALogP 4.49, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1Cn1cnc(NCc2ccco2)c2ncnc1-2
InChIKey: XJMKLSBGAITQGU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.23, ALogP 4.34, HBA 6, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): CCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIKey: DCFLNZQOTRZYAX-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 423.54, ALogP 4.6, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): CCC(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: XVPBLANCKAPBTR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 3.72, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): Cc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: XEVDFPVGFVASAK-XNTDXEJSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.37, ALogP 3.99, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIKey: LIBMEJQYRFRCDH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.45, ALogP -0.21, HBA 9, HBD 0, PSA 94.6, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: BDCATGRRINPCJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.27, ALogP 1.68, HBA 7, HBD 1, PSA 95.71, QED 0.92
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: FQBMRHAWCSFOMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.5, ALogP 0.08, HBA 7, HBD 2, PSA 122.63, QED 0.43
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4C)CC2)c1
InChIKey: FZPOYPMJPDZCRL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): Sc1nc2ccccc2c2nc(-c3ccccc3Br)nn12
InChIKey: PQJMYCYLIILKRL-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 357.24, ALogP 4, HBA 5, HBD 1, PSA 43.08, QED 0.41
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CC3CCC2C3)S(C)(=O)=O)cc1C
InChIKey: QFWSGULJIYKXEM-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 350.48, ALogP 2.37, HBA 3, HBD 1, PSA 66.48, QED 0.89