lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)N(Cc2ccccc2)Cc2ccccn2)cc2sccc21
InChIKey: YGMHCNFTPYTSCV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 4.48, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc21
InChIKey: CESCCRNITIBUGD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 35085 nM (pChEMBL 4.460000038146973)
Descriptors: MW 443.55, ALogP 4.01, HBA 4, HBD 0, PSA 62.62, QED 0.41
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1
InChIKey: PQHPYNGPKZJEBW-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: WXWODNQEABQKBM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.49, ALogP 4.21, HBA 6, HBD 0, PSA 62.98, QED 0.59
Compound (SMILES): CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIKey: BOCZPNQOCIVVBY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.51, ALogP 3.63, HBA 8, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12
InChIKey: HVNZSHBWGBEEKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.39, HBA 5, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIKey: BDTAWFFFOYHBIU-DHDCSXOGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.4, ALogP 1.96, HBA 7, HBD 1, PSA 103.4, QED 0.44
Compound (SMILES): Cc1nn2c3cc(N4CCOCC4)ccc3nc2c2ccccc12
InChIKey: OGUOXRPVMIPQFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.18, HBA 5, HBD 0, PSA 42.66, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: AVAXSYOUVANEQR-QHHAFSJGSA-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 491.38, ALogP 4.1, HBA 6, HBD 0, PSA 79.16, QED 0.36
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccco2)c1
InChIKey: DAANMWMNMVYTCZ-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 304.37, ALogP 3.41, HBA 5, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIKey: WRHMWALMYGTCIS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.89, ALogP 4, HBA 7, HBD 1, PSA 117, QED 0.36
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: JXYMHBSIZIPDRH-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 467.98, ALogP 4.62, HBA 3, HBD 2, PSA 82.27, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C(C)=O)c1C
InChIKey: LMCZFSKFRKZYOZ-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 418.5, ALogP 4.31, HBA 8, HBD 1, PSA 98.5, QED 0.35
Compound (SMILES): COc1cccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c1
InChIKey: XGOLJGNXKGJEOI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.49, ALogP 3.51, HBA 5, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIKey: CGJFDDMPXOKTCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(CCC1CCCCC1)NNC(=O)c1cnccn1
InChIKey: QFLCGVNCANAGRY-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 1.6, HBA 4, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N
InChIKey: LUIAZGKXCGSIJK-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 1.94, HBA 5, HBD 2, PSA 86.57, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: CUHBVUBREUIUDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.76, ALogP 4.2, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: QOJGYVPCYWYDGQ-UYRXBGFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.86, ALogP 3.41, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: JYRFZGABBBVGNN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.79, ALogP 4.8, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl
InChIKey: JBKOQVYABQPJRA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.76, ALogP 2.79, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc(Cl)cc2)=NO1
InChIKey: NNVQENRFJCNKDC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.82, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: STUBCOITUJKSQS-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 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2Cl)o1
InChIKey: JVDHZFKQTDZURL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.85, ALogP 5.01, HBA 4, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccc4c(c3)OCO4)C12C#N
InChIKey: PNKPXOCANVHXSM-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 326.31, ALogP 0.85, HBA 8, HBD 1, PSA 122.88, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: KCZHXUZBASQFOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.45, ALogP 4.03, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2
InChIKey: XQIAOVNFVBKSLQ-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 464.53, ALogP 3.84, HBA 9, HBD 1, PSA 109.33, QED 0.43
Compound (SMILES): COCCNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PPYNNKFWQXTBNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.36, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O
InChIKey: RJUZZPVFNFUGFK-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 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): S=C(Nc1ccc(Br)cc1)NC1CCCC1
InChIKey: OUEZZHFIOXCVDF-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 299.24, ALogP 3.68, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)c1.[Cl-]
InChIKey: NYYQKESQKWKCFV-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: JIUNSQSZVBSCBS-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 506.63, ALogP 3.29, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): Cc1cccnc1N=C(S)NCCc1ccccc1
InChIKey: NUSSXXRVDPANTG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIKey: ZVPFXZIMYTXIAC-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 463.52, ALogP 3.14, HBA 8, HBD 0, PSA 99.89, QED 0.31
Compound (SMILES): O=C(NN=C1CCCCCC1)c1ccc2c(c1)OCO2
InChIKey: FUYARDXWTWAAIX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP 2.86, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): CCN(c1ccc(N/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1)C(C)C
InChIKey: SBRSDPYJAXOXSF-OVVQPSECSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.59, ALogP 5.57, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c(C)o1
InChIKey: XEPBBUCQCXXTGR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.25, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1
InChIKey: IANPMQZRAIYIMH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.45, ALogP 2.26, HBA 6, HBD 1, PSA 77.04, QED 0.67
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC.O=C(O)C(=O)O
InChIKey: OGQFFQVJIZICRG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 390.48, ALogP 3.82, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): CN1CCN(Cc2coc3c(Cl)cc(Cl)cc3c2=O)CC1.O=C(O)C(=O)O
InChIKey: QMELBYANYPAELE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.21, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): COCCCn1c(=S)[nH]c(C)c(C)c1=O
InChIKey: ZAMYGMCDGNAHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 228.32, ALogP 1.56, HBA 4, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): CCC1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O
InChIKey: RHKOCISEKXLRMP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.44, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN(C)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1
InChIKey: OHWVTHZEJBUEKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP 1.08, HBA 6, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): Cc1cc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12
InChIKey: RTNAIWGSPRZEIT-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.31, ALogP 5.36, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIKey: UWPWIJWFEGZWME-XYOKQWHBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): Cc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1
InChIKey: QQVKEHVQPNBDRN-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 452.97, ALogP 5.34, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)CCN2
InChIKey: LGDWODSGZRYTDQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.44, ALogP 2.51, HBA 4, HBD 2, PSA 38.74, QED 0.91
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CSC1c1cccnc1
InChIKey: XYDCLHVPLLAJCF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5905 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.56, ALogP 5.58, HBA 3, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cccc(C)c2)cc1
InChIKey: SXHDEAZKUNROPB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.38, ALogP 3.84, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C
InChIKey: KJNFUTLDIJNZMQ-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 387.39, ALogP 2.16, HBA 7, HBD 1, PSA 103.92, QED 0.6
Compound (SMILES): O=c1c2cc(NC(=S)N3CCC(N4CCCCC4)CC3)ccc2nc2n1CCCCC2
InChIKey: JRLJTCGZGNWSKJ-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 439.63, ALogP 3.77, HBA 5, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C
InChIKey: NEUCIWKTRFNBDI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2740 nM (pChEMBL 5.561999797821045)
Descriptors: MW 351.48, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIKey: DFDNENYNQFSLEZ-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 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): [Cl-].c1ccc(C[n+]2cccc(-c3ccccc3)c2)cc1
InChIKey: BJXCSZPOQOCAKW-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  44800 nM (pChEMBL 4.348999977111816)
Descriptors: MW 246.33, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC(C)CC(=O)O
InChIKey: BFONPJRZILOOSE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.32, ALogP 2.3, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: RDOBUPTXAWNWLU-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 531.04, ALogP 6.55, HBA 4, HBD 3, PSA 103.95, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: MRPMHFMAGPIECC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.36, ALogP 3.56, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12
InChIKey: WDYZAOGZOXAMCD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C1c2sc3nc4n(c(=O)c3c2CCC1Br)CCCCC4
InChIKey: IVCYKDGSQAGJHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.27, ALogP 3.08, HBA 5, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(C)noc2C)c1
InChIKey: UMEUFRUKDZQPKI-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 443.91, ALogP 2.77, HBA 7, HBD 1, PSA 118.81, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2.O=C(O)/C=C\C(=O)O
InChIKey: ZPKIKICUGLYVFL-BTJKTKAUSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1
InChIKey: AZRKVCGPJXKVTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 3.42, HBA 6, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIKey: ZKGGZUXUYOGYSQ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): CSc1nc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2s1
InChIKey: SCFAADHWATUELJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.41, ALogP 4.26, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)c1
InChIKey: XQKIBLLDJIMZII-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 2.61, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CCc1c(C(=O)NCc2ccccc2Cl)[nH]c(C)c1C(C)=O
InChIKey: SOLHXXJSLDIADG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.8, ALogP 3.67, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12
InChIKey: ABHJVAZWQJYWSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.79, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2
InChIKey: GFEUECMZJGEBGI-XFFZJAGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.25, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(C)NC(=O)/C=C/C(=O)O
InChIKey: HPDQADRQTVTWTP-ONEGZZNKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 157.17, ALogP 0.15, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: LIQBVUZFMCEFNE-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.44, ALogP 3.44, HBA 6, HBD 0, PSA 92.72, QED 0.48
Compound (SMILES): Cc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: KISJSRCNQYPEQC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: GJSOCNYKVHSXCX-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 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: IUDCPBGRHYGRTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.49, ALogP 3.22, HBA 3, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S
InChIKey: HOXWJNMFGHFEJP-GDNBJRDFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)Nc1cccc(Cl)c1
InChIKey: FPLZYPKSLCLFPQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67034 nM (pChEMBL 4.173999786376953)
Descriptors: MW 408.85, ALogP 3.71, HBA 6, HBD 1, PSA 90.02, QED 0.56
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
InChIKey: SYXJJFGYUDWBDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.24, ALogP 2.52, HBA 4, HBD 1, PSA 76.38, QED 0.85
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UYEWDPJAFUDTGQ-UDWIEESQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.86, ALogP 4.71, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSDEXYLVAFJRN-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 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIKey: SIGMGVJSEXFFQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 5.27, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: FUASSPXETPIEFT-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 364.36, ALogP 2.43, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: OOJANGFXTFGKRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.29, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: XUYSNWCEPMBDAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.89, ALogP 5.11, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1
InChIKey: ZHQKTJCMHUYFNT-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 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIKey: PQTPEZKGPIXWSP-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7177 nM (pChEMBL 5.139999866485596)
Descriptors: MW 496.64, ALogP 2.68, HBA 9, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1
InChIKey: NDNNGUAGYSRLGM-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 531.66, ALogP 4.13, HBA 8, HBD 0, PSA 68.7, QED 0.39
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: AZEJGBIKYDXZPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.37, ALogP 1.7, HBA 6, HBD 1, PSA 94.84, QED 0.74
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: VIGYLLMZQHLHLQ-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 0.99, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: PRCCRWMUFSMOIS-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 368.42, ALogP 3.46, HBA 7, HBD 1, PSA 97.98, QED 0.5
Compound (SMILES): COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: IERIJSVFXWYDFL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.36, ALogP 1.84, HBA 6, HBD 2, PSA 85.95, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1
InChIKey: CJTMOSYUBXKCGE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.45, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: WNCALWIAHXATTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.56, ALogP 4.52, HBA 6, HBD 1, PSA 64.32, QED 0.45