lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(C)c1CCN(C)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2
InChIKey: FZGICGVYIXVBBA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.48, ALogP 2.87, HBA 6, HBD 1, PSA 68.2, QED 0.71
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(F)cc1
InChIKey: HSBJNCQQHMUVNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(NCCOC(=O)c1ccncc1)c1ccccc1
InChIKey: GJJCSIFCRQOVFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 1.67, HBA 4, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1C
InChIKey: WDVTUJLOACDXDV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.32, ALogP 2.96, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: XJQLNLHMEQDBFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.34, ALogP 3.1, HBA 6, HBD 2, PSA 117.72, QED 0.53
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2C(C)C)c1C
InChIKey: HFNQJMCCQNSADR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.5, ALogP 2.35, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: BHLYQBYKYUIAIR-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 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COC(=O)Cc1csc(NC(=O)c2ccc3ncsc3c2)n1
InChIKey: FFNVRAZSBSCBMV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.39, ALogP 2.72, HBA 7, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(O)c(OC)c2)NC(=O)NC1C
InChIKey: YMEBARQHURPKOG-SOFGYWHQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  59420 nM (pChEMBL 4.22599983215332)
Descriptors: MW 390.39, ALogP 1.48, HBA 7, HBD 3, PSA 123.19, QED 0.48
Compound (SMILES): CC12CCC(C(=O)N3CCc4ccccc43)(CC1=O)C2(C)C
InChIKey: XHDIKWYTUJIOND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.36, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: DJPIIULXTQYKBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.47, ALogP 3.14, HBA 6, HBD 2, PSA 89.55, QED 0.63
Compound (SMILES): CCn1c(S)nnc1-c1nn(C)c(C)c1Cl
InChIKey: JETJARLUFXKWGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.75, ALogP 1.95, HBA 6, HBD 1, PSA 48.53, QED 0.84
Compound (SMILES): O=C(N/C(=C/c1cccs1)C(=O)N1CCCCCC1)c1ccccc1
InChIKey: ZKUCFIMLEGIVEM-OBGWFSINSA-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 354.48, ALogP 3.92, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(O)nc2c1
InChIKey: HCYIRMAIXCDRHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 2.97, HBA 5, HBD 3, PSA 104.31, QED 0.72
Compound (SMILES): COCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: NQPUYEQLOHTQCD-BTJKTKAUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.99, ALogP 4.74, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C#N
InChIKey: FHIUTWROCYSKCM-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 242.25, ALogP 2.47, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: UIHHLIRLTXJKFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.51, ALogP 3.27, HBA 4, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UASPQOUICXEIES-ZZSYSKQCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 702.62, ALogP 5.91, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(OCc2ccccc2)c1
InChIKey: REEOCKKOJRYJIB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.52, ALogP 5.32, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F
InChIKey: LMNWIILWURCSJP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.35, ALogP 4.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)Nc1cccc2cccnc12
InChIKey: JZXREPGLYAITDP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 244.25, ALogP 2.04, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c2cc(OC)ccc2n1CCCN(C)C.Cl
InChIKey: GGSUVLFFLPDORH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.49, ALogP 4.45, HBA 5, HBD 0, PSA 43.7, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]c3c(c2c1)CCCC3)c1ccco1
InChIKey: CONWFXWOGDRZKN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 3.89, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC
InChIKey: BUYHNGPKNHGENZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.58, ALogP 4.11, HBA 6, HBD 1, PSA 96.65, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: CZASMHQTKYIEIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.27, ALogP 2.97, HBA 4, HBD 1, PSA 84.58, QED 0.93
Compound (SMILES): CSC(=NS(=O)(=O)c1ccccc1)SC
InChIKey: XWVYQRKBYBNCLU-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 261.39, ALogP 2.46, HBA 4, HBD 0, PSA 46.5, QED 0.61
Compound (SMILES): Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: LBOTVCGVALXEGK-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 309.21, ALogP 3.73, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)O
InChIKey: QKHGXYVKQCHFSV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.57, ALogP 3.84, HBA 8, HBD 2, PSA 110.52, QED 0.35
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N
InChIKey: XOTBXWXBFCLJOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.87, ALogP 3.35, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FEBFXNYYLZNGLQ-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 393.54, ALogP 4.06, HBA 4, HBD 1, PSA 63.05, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1
InChIKey: YAXPFEBMOIXTOU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(N)c1
InChIKey: ACANRLKAGWEVIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.4, ALogP 2.09, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1
InChIKey: ILRDJIMPJCOJTK-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 403.41, ALogP 2.07, HBA 7, HBD 2, PSA 122.91, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)cc1
InChIKey: YRMLZIZCBRCMOR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.57, ALogP 3.79, HBA 4, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(Cc2nnnn2CC2CCCO2)CC1
InChIKey: SKZYTPCPQURGEE-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 346.39, ALogP 0.4, HBA 8, HBD 0, PSA 89.52, QED 0.77
Compound (SMILES): c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1
InChIKey: SSDCHTLKIYIHOL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.33, ALogP 3.69, HBA 3, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC
InChIKey: GNGFMXTUORAVRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.46, ALogP 4.2, HBA 9, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1
InChIKey: ZOXXBIKRRREKEJ-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 331.35, ALogP 2.35, HBA 6, HBD 0, PSA 78.51, QED 0.73
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(C)c(C)c2)nc2ccccc12
InChIKey: ITGLLDDUPXJLRM-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 360.49, ALogP 5.09, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C(C)(C)C)c(C)cc2c1
InChIKey: LGIHDKVHFAHDNR-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 329.44, ALogP 3.52, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): COc1ccccc1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: IVVSFGKKTBBWMM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 430.59, ALogP 5.26, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: SIXLGGLREGGDSV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl
InChIKey: ORGQFPYPROEFRM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1C
InChIKey: BNYLLPMORFNRCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 1.88, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)NCc2ccncc2)cc(OCC)c1OCC
InChIKey: SALTVSJOYQGMNK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.41, ALogP 3.21, HBA 5, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(CCOc2ccccc2)CC1
InChIKey: YSZGYCRARJCHEQ-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 344.84, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: QSYAOBUMIKSMLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.35, ALogP 2.62, HBA 6, HBD 1, PSA 113.68, QED 0.84
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1ccccc1
InChIKey: LJGYNGAVBYOSSM-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 251.29, ALogP 2.26, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: FLAJTZWWOWHCMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.92, ALogP 4.41, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c1C
InChIKey: FSDJLUHHZDYXOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.56, ALogP 4.22, HBA 7, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(F)cc1
InChIKey: IZVNZHLVLWQUKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.43, ALogP 3.85, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1
InChIKey: KZSNBJMYJWDVTK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.37, ALogP 4.82, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIKey: CSHALCZIFCWARH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): O=C1CC(c2c(F)cccc2Cl)C2=C(COC2=O)N1
InChIKey: FSUXEISDGIACFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.67, ALogP 1.89, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3cc(Cl)c[nH]c-3n2)c(=O)n(C)c1=O
InChIKey: VSGSFVOQPPIFFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.87, ALogP 1.39, HBA 9, HBD 2, PSA 128.66, QED 0.47
Compound (SMILES): CC(=O)N(CC1CCCO1)c1nnc(-c2cnccn2)s1
InChIKey: AVXBWBWJUZPBJP-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 305.36, ALogP 1.53, HBA 7, HBD 0, PSA 81.1, QED 0.85
Compound (SMILES): COc1cccc(Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: DUWDWLBCNQPWPW-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 326.33, ALogP 2.2, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)sc(-c2c(-c3ccccc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)c1O
InChIKey: VPMFXNQWYRFFST-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 411.44, ALogP 3.13, HBA 6, HBD 4, PSA 128.04, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1
InChIKey: VYNYSOAMIBPMDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc2nc3c(c([Si](C)(C)C(C)(C)C)c2c1)Cn1c-3cccc1=O
InChIKey: QBUPXYWAZHRARS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.55
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: FVRCNGHTABUTSH-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 388.49, ALogP 2.59, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(O)nc3O)cc1)O2
InChIKey: BJWJSFCBOIUATF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.55, ALogP 4.94, HBA 7, HBD 3, PSA 92.04, QED 0.52
Compound (SMILES): COc1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1
InChIKey: AMOFQKAIXTYZIZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.43, ALogP 3.02, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: QCPXJBSWAUYEDZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.56, ALogP 2.05, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): CCCn1c(S)nnc1-c1ccncc1
InChIKey: LZRLGHCSTYKCRQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.3, ALogP 2.04, HBA 5, HBD 1, PSA 43.6, QED 0.8
Compound (SMILES): COc1cccc(/C(C#N)=C/c2c(-c3ccc(Cl)cc3)nc3c(C)cccn23)c1
InChIKey: FXMKRHIUUZIIFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.88, ALogP 6.04, HBA 4, HBD 0, PSA 50.32, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1
InChIKey: LQGYMUPQAZANPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.6, ALogP 3.39, HBA 6, HBD 1, PSA 101.62, QED 0.73
Compound (SMILES): CN(CC(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1
InChIKey: JAAWIAFOLYWFDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.55, ALogP 1.71, HBA 6, HBD 1, PSA 79.31, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: NRRDICWCOFYFCX-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 419.46, ALogP 0.79, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): Cn1c(-c2ccc(C=O)s2)nc2c3ccccc3c3ccccc3c21
InChIKey: WTHQGBYMMBPMJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 5.42, HBA 4, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: OBMZPYQJSRLZML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.56, ALogP 2.83, HBA 5, HBD 1, PSA 82.61, QED 0.62
Compound (SMILES): COc1ccc(N2CC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIKey: VSUAXJQRJKSTJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.5, ALogP 2.12, HBA 6, HBD 0, PSA 71.55, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: LJGRXBVWPVYCKK-KNTRCKAVSA-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 468.47, ALogP 4.34, HBA 9, HBD 0, PSA 123.25, QED 0.23
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc3n(c(=O)c12)CCC3
InChIKey: TWXMNKFDGXKLTJ-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 377.83, ALogP 3.76, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-IBGZPJMESA-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 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1
InChIKey: RYEGETZZYZLZCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 2.69, HBA 6, HBD 2, PSA 83.96, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NC(C)c2ccncc2)cs1
InChIKey: AEQQUNVDOPJXJY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 246.34, ALogP 2.94, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCCN1C2=NCCN2c2ccccc21.Cl
InChIKey: YCNXSPFCVGBYME-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 201.27, ALogP 2.09, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1
InChIKey: KUOPEMYFJBMWCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.64, ALogP 4.4, HBA 7, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: AIQHDUSLYRZMRY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 512.64, ALogP 5.64, HBA 7, HBD 2, PSA 97.23, QED 0.22
Compound (SMILES): COc1ccc(CNc2[nH]cnc3c4cc(OC)c(OC)cc4nc2-3)cc1
InChIKey: YSKCNGHLUDUQOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 3.7, HBA 6, HBD 2, PSA 81.29, QED 0.54
Compound (SMILES): CSc1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C
InChIKey: FXEQKLASQRPKCQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.5, ALogP 2.64, HBA 6, HBD 1, PSA 97.3, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S
InChIKey: YQFPNWIOCSQBLV-OMCISZLKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 533.25, ALogP 5.62, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: UOIPJLJDLUDENQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.33, ALogP 3.14, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(/C=C\c2ccccc2)N3)C1
InChIKey: LDTFDSOEKZQFEV-FPLPWBNLSA-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 325.44, ALogP 2.93, HBA 4, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1C
InChIKey: IXOVGEKVEPACOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.44, ALogP 4.28, HBA 4, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): Br.NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: ZVGKLEPFHFLOOM-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 331.42, ALogP 3.2, HBA 5, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccccc2C)n1
InChIKey: HXYGPGBGEFXPNY-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 289.36, ALogP 2.53, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: CTTSWFMQTOCPGS-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 469.95, ALogP 4.68, HBA 8, HBD 1, PSA 95.07, QED 0.37
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: HYPJNJNPHDWHRX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.37, ALogP 4.36, HBA 4, HBD 0, PSA 53.06, QED 0.71
Compound (SMILES): CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F
InChIKey: RHWZPBQQSXDQMI-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 489.9, ALogP 3.65, HBA 6, HBD 3, PSA 110.52, QED 0.41
Compound (SMILES): CN(C)c1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: HAFZKOVMNKGNKS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 2.67, HBA 5, HBD 0, PSA 54.8, QED 0.74
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)n1ccnc1
InChIKey: VDMADHIGYMZGRG-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.13, ALogP 2.43, HBA 4, HBD 0, PSA 51.96, QED 0.85