lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)/C(=C/C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-LFPVQMOXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)Nc1nc(C(C)(C)C)cs1
InChIKey: ZYRVECOSVHQEHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.58, ALogP 3.44, HBA 6, HBD 2, PSA 88.16, QED 0.78
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNC)c1.O=C(O)C(=O)O
InChIKey: WZZFGFJDKPYJOH-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 377.47, ALogP 2.07, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12
InChIKey: TZUFTCLRLURMCD-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 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)cc1
InChIKey: GITLKYJRYCQKHE-QPJJXVBHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.39, ALogP 3.26, HBA 3, HBD 2, PSA 33.62, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(NC(S)=NCc3cccnc3)ccc12
InChIKey: BXNPDQGOQIWUSR-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.39, ALogP 3.39, HBA 4, HBD 2, PSA 67.49, QED 0.34
Compound (SMILES): COCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: ODSGMEMXLCTXCA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.49, ALogP 2.55, HBA 7, HBD 3, PSA 100.79, QED 0.26
Compound (SMILES): Cc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: FXPSYSLKOGMHGF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.37, ALogP 3.65, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CSC(=NC(=O)CSc1nc2ccccc2s1)NS(=O)(=O)c1cccs1
InChIKey: ZNPNIQIPTPJNKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.62, ALogP 3.67, HBA 8, HBD 1, PSA 88.49, QED 0.37
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIKey: CXIGQZZGXDLOAB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.46, ALogP 3.86, HBA 9, HBD 0, PSA 91.75, QED 0.33
Compound (SMILES): CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JPKDQGIHXQOKGQ-XQNSMLJCSA-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 402.52, ALogP 5.66, HBA 3, HBD 1, PSA 62.82, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(C)\C=C\c1c[nH]c2ccccc12
InChIKey: ZQHPVJWRNLWQIB-ZLNDROGTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 3.69, HBA 2, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): Cc1cccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(N3CCOCC3)nc12
InChIKey: MCFDTXJPVWPIPV-HKWRFOASSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.45, ALogP 3.72, HBA 6, HBD 0, PSA 64.02, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: PPRJPZNDBSKQJT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
InChIKey: ZDMLEAZNBITUHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.58, ALogP 3.92, HBA 8, HBD 2, PSA 109.31, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)c1
InChIKey: DJGVVDIHEAEURY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.5, ALogP 4.48, HBA 5, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: XSEDIJKYOGAYTG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.44, ALogP 4.04, HBA 6, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: BPZSBANHJMGFOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c(C)c2c1
InChIKey: FNAIHHDARUKRLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.37, ALogP 3.56, HBA 7, HBD 0, PSA 84.2, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1OC
InChIKey: LJNMRFCBJUGBNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.5, ALogP 3.2, HBA 7, HBD 1, PSA 82.82, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1
InChIKey: KKPGANILSLDBNG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.91, ALogP 4.43, HBA 7, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIKey: ZGTMHIRULLSPEI-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 355.39, ALogP 3.67, HBA 6, HBD 1, PSA 72.14, QED 0.75
Compound (SMILES): O=C(O)CSc1cnc2ccccc2n1
InChIKey: ZBWZEFLYRWANSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.25, ALogP 1.81, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc2ccccc2n1
InChIKey: ZDVLWNGDRUIEGR-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.36, ALogP 3.8, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1
InChIKey: NAEFQDQRGIJJFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): CO.COC(=O)c1cccc(C(=O)Nc2cnc3ccccc3c2)n1
InChIKey: PXNIURDPCADZNO-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 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIKey: DTKFQUXZRDLHEG-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 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): CC12CCC(C(=O)Nc3nc4ccccc4s3)(OC1=O)C2(C)C
InChIKey: JZKNYXHROQGJFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 3.36, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: ILBZPQNSCUGKIV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 393.87, ALogP 5.03, HBA 4, HBD 1, PSA 60.06, QED 0.53
Compound (SMILES): COCc1nc2ccccc2n1Cc1ccccc1Br
InChIKey: QQEWUUJJIMBHKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.21, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1
InChIKey: YATRVKZTZVXNBP-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 484.55, ALogP 4.32, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: RPBVHEVTQXVWDL-KHPPLWFESA-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 330.34, ALogP 4.38, HBA 4, HBD 1, PSA 68.26, QED 0.56
Compound (SMILES): CCCOc1ccc2ccccc2c1/C=C1\SC(=O)NC1=O
InChIKey: WIWDZNZJLUFUSQ-GDNBJRDFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6895 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.38, ALogP 3.95, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): C/C=C/c1ccc(OCCOc2cc(C=O)ccc2OC)c(OC)c1
InChIKey: XLPBKHVUZAVGFN-SNAWJCMRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(C)c(C)c2)c1
InChIKey: YRKBCJMVPMXTSU-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 430.46, ALogP 3.97, HBA 7, HBD 0, PSA 79.65, QED 0.48
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)cc2CC[N+](C)(C)C)cc1OC.[I-]
InChIKey: SPADNTNJGGDULQ-DQMXGCRQSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.51, ALogP 4.14, HBA 4, HBD 0, PSA 36.92, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: SLTBEPOCFVQUKS-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 359.41, ALogP 2.01, HBA 6, HBD 1, PSA 102.16, QED 0.72
Compound (SMILES): O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: ZJJNUJOOFJRUAR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.35, ALogP 4.59, HBA 7, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1
InChIKey: IQDINESGSGSYHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.33, ALogP 4.01, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)ncn2)cc1
InChIKey: QGUXPHKMOOSURQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1
InChIKey: RLWNHKUMHXQPDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 2.9, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CCc1c(C#N)c(S)nc(C)c1C(=O)Nc1ccccc1
InChIKey: OSNSDJPSYZZTGM-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 297.38, ALogP 3.37, HBA 4, HBD 2, PSA 65.78, QED 0.85
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1
InChIKey: ZXMJNGGUFWPHSJ-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 462.03, ALogP 5.1, HBA 8, HBD 1, PSA 72.7, QED 0.39
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccccc1F
InChIKey: WXMXLVPNQWQITR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.4, ALogP 1.89, HBA 7, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(F)c2)c(=O)n(C)c1=O
InChIKey: LIWBNZAGIOHSJU-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.37, ALogP 0.96, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1
InChIKey: ORTLEDPRCAUNLS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.25, ALogP 3.62, HBA 6, HBD 0, PSA 82.29, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: FDMVPVMYMRUYSC-JYRVWZFOSA-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 371.31, ALogP 1.86, HBA 7, HBD 1, PSA 131.99, QED 0.37
Compound (SMILES): CCCCCC(=O)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIKey: KYLITGQQDLYBCT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.49, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: IWYDYJGOIQQJFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: KZUBDNGKPYBRMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.56, ALogP 4.75, HBA 7, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: JNPCRCODXQBALQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.49, ALogP 3.43, HBA 7, HBD 2, PSA 126.49, QED 0.62
Compound (SMILES): NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: JSIMBHAVKWNJLK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 263.3, ALogP 2.07, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): Cl.O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OLTNJTBHFJYMCC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.88, ALogP 2.86, HBA 7, HBD 0, PSA 72.97, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: RHOHTDSEZCCSBE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.67, ALogP 3.8, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): Cc1cc(/C(O)=C(/C([S-])=Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1
InChIKey: FDCIPLOSSULZMG-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 425.56, ALogP 5.54, HBA 4, HBD 1, PSA 41.4, QED 0.15
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: ZWCZPVMIHLKVLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.29, ALogP 3.3, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): C=CCn1c(O)c(N=Nc2ccccc2C)c2ccccc21
InChIKey: OAIQLKJGMQPVGH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.35, ALogP 5.26, HBA 4, HBD 1, PSA 49.88, QED 0.52
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)n1C
InChIKey: PUGTYLAFFMXGBB-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 590.76, ALogP 5.77, HBA 10, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): O=C1CC/[N+](=C\c2ccccc2Cl)[N-]1
InChIKey: ASFHFVPOPIEDAV-NTUHNPAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 208.65, ALogP 1.99, HBA 1, HBD 0, PSA 34.18, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1
InChIKey: QGFAAZRVTUPHHG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.73, ALogP 3.75, HBA 4, HBD 2, PSA 100.92, QED 0.56
Compound (SMILES): CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: SQYFAGDKCGDXEQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.7, ALogP 5.83, HBA 8, HBD 1, PSA 77.25, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(C)cc1)=N2
InChIKey: ZPVNGJSECATYIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.46, ALogP 3.54, HBA 6, HBD 0, PSA 63.49, QED 0.81
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: XUWONGFKJGXWMM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.85, ALogP 2.63, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1cc(OCCNCCO)cc(C)c1Cl
InChIKey: IZQWEMQVQGNPDR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 243.73, ALogP 1.92, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-XMHGGMMESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: VORMGWQWGHROCU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.62, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: YZPNBPYJRSGHNV-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 390.44, ALogP 1.32, HBA 7, HBD 1, PSA 88.54, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C
InChIKey: LLZBBUSYDDCIHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.93, ALogP 4.69, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccc(Cl)cc2)cc1C
InChIKey: FQPZHNIVEYLMMZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.92, ALogP 6.25, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4nc(Nc5cc(C)ccc5C)sc4nc3c2)CC1
InChIKey: VUPAAZHXPXDFFX-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 = 8202 nM (pChEMBL 5.090000152587891)
Descriptors: MW 505.6, ALogP 4.08, HBA 9, HBD 1, PSA 105.9, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1
InChIKey: UKEQQUYLXANNTR-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 336.78, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1
InChIKey: YVSLGWKHGUBBCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.22, ALogP 2.45, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2ccsc2c1=O
InChIKey: FQTINIQTRUAUNA-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 377.5, ALogP 3.02, HBA 7, HBD 2, PSA 92.67, QED 0.49
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: IIZDLICLSWQVBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.48, ALogP 2.95, HBA 6, HBD 1, PSA 50.91, QED 0.93
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1
InChIKey: OGRPFJXLDRMBBN-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 296.37, ALogP 3.11, HBA 5, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): N=C(NC(=S)Nc1ccccc1)c1ccccc1
InChIKey: JQJKZTLMEWDQEM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.35, ALogP 3, HBA 2, HBD 3, PSA 47.91, QED 0.44
Compound (SMILES): CC(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: MUJSYQROERPHLW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.79, ALogP 4.39, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(C2NC(c3cccc(C)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])c1
InChIKey: OGCYJIVSWQMNJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(O)CCCC2=N1
InChIKey: YCGFVJBRZXLTQY-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 344.87, ALogP 5.36, HBA 4, HBD 1, PSA 56.38, QED 0.8
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LDUQZZABQRBPPN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.41, ALogP 3.07, HBA 7, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): Cl.O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
InChIKey: JCLPXVJZHRFTNI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.28, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIKey: YHPOVKCXHPJISA-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 315.17, ALogP 3.75, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2
InChIKey: QZPHHVQHIHSOTN-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.86, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1
InChIKey: XQXSJGSOJBEPOM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 3.66, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2C1c1ccc2c(c1)OCO2
InChIKey: GYQHBFWUZXAGAG-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 432.48, ALogP 4.87, HBA 6, HBD 2, PSA 89.38, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N
InChIKey: PEJSJBWYFBHJLY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.21, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc4ccccc4o3)cc2c1
InChIKey: SWJHDCRRCWPBSX-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 293.28, ALogP 3.61, HBA 5, HBD 0, PSA 65.47, QED 0.53
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1
InChIKey: HMVMIYZPGBNYIM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 397.78, ALogP 3.43, HBA 8, HBD 1, PSA 126.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: VKPLBOPLYIVTRL-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.35, ALogP 1.52, HBA 9, HBD 1, PSA 126.65, QED 0.68
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N
InChIKey: NKIGIGCNWGDNIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 1.55, HBA 6, HBD 3, PSA 111.85, QED 0.62
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: AGVVWRLITSDYFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.5, ALogP 3.75, HBA 8, HBD 2, PSA 114.94, QED 0.55
Compound (SMILES): Br.CCCC1CC(C)(C(=O)CSc2n[nH]c(-c3ccccc3)n2)OC1=O
InChIKey: PDOFLAPZSOHCIW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.45, ALogP 3.25, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccccc1
InChIKey: OZTLQJDFFQOGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.88, ALogP 5.63, HBA 3, HBD 0, PSA 53.27, QED 0.33