lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1
InChIKey: CDGKGDCWWUOFRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.55, ALogP 5.02, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): C[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: YNRUNZYNJNHUAC-MQNRADLISA-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 448.5, ALogP 3.09, HBA 3, HBD 2, PSA 85.51, QED 0.59
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: IVHBDHBBOZNGKR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.46, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Br)cc1)CC(=O)N2
InChIKey: PXAQDHMMTFGHBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.22, ALogP 3.94, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: DHGZGEFJUNCWFT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 2.65, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(O)nc2ccccc12
InChIKey: CSXIAAHUKVKGOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.45, ALogP 2.75, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccccc1
InChIKey: NJHGBSAICIYFRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.17, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1sc1ccccc12
InChIKey: ZZNKBSABEMJNFL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.93, ALogP 5.54, HBA 5, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: ASSMKQXMOSNVFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 2.92, HBA 4, HBD 1, PSA 79.62, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cn1
InChIKey: AGNHUJZNTMJTRA-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 344.85, ALogP 2.49, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)CSC(=S)N2CCCCC2)cc1
InChIKey: KQZTZKHJOXALHY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.44, ALogP 3.13, HBA 5, HBD 1, PSA 66.61, QED 0.52
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: RTYNGGGOBWUWSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.8, ALogP 3.95, HBA 5, HBD 1, PSA 90.7, QED 0.61
Compound (SMILES): O=C(O)CCC(=O)c1c[nH]c2ccccc12
InChIKey: NLUOPJQCFYTMGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.22, ALogP 2.22, HBA 2, HBD 2, PSA 70.16, QED 0.77
Compound (SMILES): Cc1ccnc(NC(=O)c2ccoc2C)c1
InChIKey: URQXYGAHTIMHHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1
InChIKey: OEZQYIVRFAZVRI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)OC(C)(C)C)cc1OC
InChIKey: IJVGGGVALAHMOU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 3, PSA 81.18, QED 0.34
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(O)nc1
InChIKey: MUXBDEHEXHLDJR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 1.76, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccccc2)S(C)(=O)=O)cc1
InChIKey: WALWYXVYMMYAFY-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 348.42, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: FIQHMIQNIADSBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.43, ALogP 1.18, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12
InChIKey: QABKXUSIPPYCDO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.36, ALogP 4.34, HBA 9, HBD 0, PSA 91.11, QED 0.26
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccc2F)CC1
InChIKey: FUTWKDUPPGUPTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.49, ALogP 3.22, HBA 5, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)nn1
InChIKey: KNRRZCHWEYNZJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.42, ALogP 4.36, HBA 5, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1O)C(c1ccccc1)c1ccccc1
InChIKey: PTLXLLWBKWHWEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): Cc1cc(C)n(Cc2cc(C(=O)O)c3ccccc3n2)n1
InChIKey: FDFSWSNDSXVJNV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 2.79, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: CHNZZMQKKXTYIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.43, ALogP 0.69, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1OC
InChIKey: DNTQQRFQPDPWNB-QNNYNMDTSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 473.51, ALogP 1.58, HBA 9, HBD 1, PSA 126.11, QED 0.62
Compound (SMILES): CCN1CCCC1CN(Cc1cc2cc(C)ccc2nc1O)C(=O)Nc1ccccc1OC
InChIKey: ROJUKTZSZZWFME-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 448.57, ALogP 4.78, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])c(O)cc(c23)C(=O)N1Nc1ccccc1
InChIKey: LEWTVSAXDOLVND-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.3, ALogP 3.08, HBA 6, HBD 2, PSA 112.78, QED 0.43
Compound (SMILES): C=CCSc1nnc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)s1
InChIKey: SGWMSFHZGVWRJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.48, ALogP 2.1, HBA 7, HBD 1, PSA 92.26, QED 0.34
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: QHKSGJQQMORPTR-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 324.61, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIKey: BSQFSNSWBWQLBI-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 294.33, ALogP 3.29, HBA 6, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CC1CO1)c1ccccc1
InChIKey: YXMGARRZHSKZJO-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 339.42, ALogP 3.43, HBA 3, HBD 0, PSA 49.91, QED 0.67
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIKey: HRIYSGPPKDEAEW-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 474.97, ALogP 6.09, HBA 5, HBD 1, PSA 68.29, QED 0.36
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccnc3)n2)cn1
InChIKey: GKLPPEHPCZHMRY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.32, ALogP 2.25, HBA 6, HBD 1, PSA 76.48, QED 0.79
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: KOAGEOMHLJIDSC-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 359.42, ALogP 2.75, HBA 6, HBD 1, PSA 79.98, QED 0.67
Compound (SMILES): N#Cc1c(-n2cccc2)cccc1-n1cccc1
InChIKey: WHEXFAGQPMMQBH-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 233.27, ALogP 3.14, HBA 3, HBD 0, PSA 33.65, QED 0.67
Compound (SMILES): CCCSc1nnc(Cc2cc(O)nc(O)n2)n1-c1cccc(OC)c1
InChIKey: BFTMOODJHZARLQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.44, ALogP 2.57, HBA 9, HBD 2, PSA 106.18, QED 0.61
Compound (SMILES): Nc1ccnn1Cc1ccc(Br)s1
InChIKey: LFIUCBDDKZDSMD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.14, ALogP 2.34, HBA 4, HBD 1, PSA 43.84, QED 0.9
Compound (SMILES): COC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIKey: YSLRRVFERHOLFG-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 378.43, ALogP 3.59, HBA 5, HBD 0, PSA 72.64, QED 0.65
Compound (SMILES): CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(=O)C1=COCCO1
InChIKey: ACPFUZOSQJSBQZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.8, ALogP 3.02, HBA 6, HBD 0, PSA 77.69, QED 0.81
Compound (SMILES): CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1
InChIKey: AGPHWJKFIXJWKB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.98, ALogP 3.21, HBA 5, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: VITXZNCKUWAFTO-NMWGTECJSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.55, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIKey: ASDIQMDIAQYXBN-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 374.36, ALogP 3.55, HBA 7, HBD 1, PSA 110.63, QED 0.33
Compound (SMILES): CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21
InChIKey: XWBJOIPCYVSAQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.42, ALogP 4.21, HBA 5, HBD 0, PSA 86.32, QED 0.35
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1
InChIKey: CQVQGOPFOPTWHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.38, ALogP 2.57, HBA 5, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1OC
InChIKey: DWVQCYHUMQSHBU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.33, ALogP 1.83, HBA 6, HBD 0, PSA 74.03, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)ccc1-n1cnnn1
InChIKey: GIWMXFIDHAEGTN-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 421.39, ALogP 1.67, HBA 9, HBD 1, PSA 116.82, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2c(Br)sc3c2CCCC3)c1
InChIKey: SWRRYCJDQJZEKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.28, ALogP 4.95, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc(CN3CCCCC3c3cccc(F)c3)c(C)o2)o1
InChIKey: JJHQSAZKYJXAGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.43, ALogP 5.42, HBA 4, HBD 0, PSA 42.41, QED 0.63
Compound (SMILES): CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C
InChIKey: RIPKCRCUFJSKKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.55, ALogP 4.71, HBA 6, HBD 1, PSA 85.97, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: AVDIWZOSENMFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.46, ALogP 3.58, HBA 7, HBD 1, PSA 83.36, QED 0.8
Compound (SMILES): CC1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LZAMNZVSXOYSIG-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 276.42, ALogP 3.54, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: HDXFUOZHNREKOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 524.5, ALogP 4.54, HBA 6, HBD 1, PSA 97.07, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)cc1OC
InChIKey: NBHCOBJKRUHNJH-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 388.43, ALogP 3.97, HBA 6, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Br)o1
InChIKey: LSFRGFNDMPLMAU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.19, ALogP 4.5, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21
InChIKey: GMAGNFAYMDDLNB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.4, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCC2
InChIKey: LYVFFJVPTPITCD-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 365.46, ALogP 2.95, HBA 6, HBD 3, PSA 114.73, QED 0.76
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: YWDQHUUPEMUKJY-IGMHASDESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.45, ALogP 0.68, HBA 9, HBD 1, PSA 106.53, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(O)c3)n2)cc1
InChIKey: POULXSMETUMBDC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.45, ALogP 5, HBA 6, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): COc1cc(C2SCCS2)cc(Br)c1Oc1ncccc1[N+](=O)[O-]
InChIKey: RWTNACSRTCRHBA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.32, ALogP 5.03, HBA 7, HBD 0, PSA 74.49, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)cc1
InChIKey: PJJWMWBZILVBSS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.43, ALogP 4.51, HBA 5, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): CC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: HUAGCZFNUQHUKU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.35, ALogP 3.27, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)s1
InChIKey: MOVNUQUFVMGGFY-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 378.44, ALogP 2.75, HBA 7, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): O=C(NC1CC1)c1cccc(NC(=O)c2cn3ccccc3n2)c1
InChIKey: QPFFZOLCPKGSQZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.35, ALogP 2.48, HBA 4, HBD 2, PSA 75.5, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)c(O)c3)nc3ccccc32)cc1O
InChIKey: JOYYDXRDTYEFGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 4.18, HBA 6, HBD 2, PSA 76.74, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: PBZGMFGPYPOYBY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 2.84, HBA 4, HBD 1, PSA 90.27, QED 0.86
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1
InChIKey: RAAKHJJYHAESHJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.51, ALogP 4.02, HBA 6, HBD 1, PSA 68.23, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-ZSOIEALJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1
InChIKey: ZLOZEHOWNJRPHU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC2=NC(=O)CS2)cc1
InChIKey: MRDXMESGLAWUKW-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 264.31, ALogP 1.9, HBA 5, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl
InChIKey: YUVIXVMKYUXSDG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.15, ALogP 2.42, HBA 4, HBD 1, PSA 82.34, QED 0.53
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCOC)c1
InChIKey: SWEIIPHYTSLABP-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 432.5, ALogP 1.99, HBA 6, HBD 1, PSA 102.01, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1
InChIKey: OQIIMLZJQCIFFL-KRWDZBQOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.52, ALogP 4.81, HBA 4, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2nc3ncccn3n2)n1
InChIKey: AOKBOAJPHLIYOH-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 333.36, ALogP 1.93, HBA 7, HBD 1, PSA 90, QED 0.62
Compound (SMILES): CC(=O)N1CSCC1C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YXOMYYSHKMFZAI-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 397.4, ALogP 0.94, HBA 5, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KLWWLRRDDYPSEM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.35, ALogP 3.68, HBA 4, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3cccc(Cl)c3)c3c(C)oc(C)c3c(=O)c2)cc1OC
InChIKey: GLUUXADIDDPVSZ-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 464.9, ALogP 5.97, HBA 6, HBD 0, PSA 74.97, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC1CC1
InChIKey: QBFXJTYPVLKIPY-YVECIDJPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.34, ALogP 1.17, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1OC
InChIKey: QLDLWULSIMIMHS-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 327.41, ALogP 4.27, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1
InChIKey: WMGRRLUAUCNGGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.53, ALogP 3.91, HBA 6, HBD 1, PSA 68.5, QED 0.65
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1CC1CCCO1)OCO3
InChIKey: ZVJVNSZHSNKLLR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.55, ALogP 3.08, HBA 10, HBD 1, PSA 107.65, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)cc1
InChIKey: BGANTABLOXAURB-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 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C
InChIKey: NCMWLXHCIGJQBD-GZTJUZNOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.41, ALogP 4.42, HBA 5, HBD 1, PSA 63.82, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1
InChIKey: DLPHLZJFUQCQAR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.44, ALogP 0.82, HBA 8, HBD 4, PSA 172.37, QED 0.37
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)c1
InChIKey: OBDXBNWUVFMJQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.35, ALogP 0.92, HBA 10, HBD 1, PSA 129.96, QED 0.54
Compound (SMILES): CC[n+]1ccc(C)c2cc([S+]([O-])C(F)(F)F)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: DIAHERGKYRRUSS-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 3.08, HBA 1, HBD 0, PSA 26.94, QED 0.62
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: KXWXMHPJHZIGDS-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 453.52, ALogP 2.68, HBA 6, HBD 1, PSA 97.83, QED 0.64
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccccc3Cl)c(=O)oc12
InChIKey: PHWJIEKHSHMYPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.77, ALogP 3.39, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CCOc1ncccc1C(=O)Nc1cccc(Cl)c1Cl
InChIKey: KXXOEYSCALKEAQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.17, ALogP 4.04, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: AIAQIIQCOWDGRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.47, ALogP 5.09, HBA 6, HBD 1, PSA 84.94, QED 0.58