lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C/c1ccco1)c1ccccc1
InChIKey: VYXHAUOSETXWSN-CAPFRKAQSA-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 317.39, ALogP 4.18, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: XXNYDHCOOMHITD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.6, ALogP 3.48, HBA 7, HBD 0, PSA 105.58, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCC3CCCO3)ccc12
InChIKey: CISWULQPKDXMLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.34, ALogP 1.78, HBA 5, HBD 1, PSA 77.77, QED 0.85
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1
InChIKey: NGXOWHXMWMPITR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 442.5, ALogP 2.11, HBA 9, HBD 2, PSA 140.4, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccccc3N3CCOCC3)cc12
InChIKey: COKPYROUYAPPFR-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 450.54, ALogP 4.68, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(CCO)c12
InChIKey: KYFFKLBLUZKIOW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.47, ALogP 3.43, HBA 9, HBD 2, PSA 145.28, QED 0.24
Compound (SMILES): Cc1cc(C)n(-c2nnc(Cl)c3ccccc23)n1
InChIKey: LXTBQDBMCZEHIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.71, ALogP 3.09, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: KDMSACVVPBXINL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.51, ALogP 7.42, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1
InChIKey: MRAAMPCOEUCAAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 1.55, HBA 6, HBD 0, PSA 68.08, QED 0.41
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCc2ccccc21
InChIKey: OTSMRQXMAGEIEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.42, ALogP 1.72, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1
InChIKey: WXWXPVWQBACTPZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 1.75, HBA 7, HBD 2, PSA 123.15, QED 0.4
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C
InChIKey: BFIOEFOJGLXMKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.36, ALogP 0.74, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OC
InChIKey: SZEYORBBJOBYND-PTNGSMBKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.44, HBA 5, HBD 0, PSA 57.12, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SKAIZFCFXOJRNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.8, ALogP 2.66, HBA 3, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CCN(CC)P(=O)(c1nccn1C)N(CC)CC
InChIKey: ZFXMWLBJTVDJDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.33, ALogP 1.92, HBA 3, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): CO[C@H]1O[C@H](C)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1
InChIKey: QJFZDWCLGMQSTK-ZZVYKPCYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.33, ALogP 1.42, HBA 5, HBD 2, PSA 77.02, QED 0.88
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCCCC(=O)O)c(C)c3cc2c1C
InChIKey: RNNYGXCVXVIJFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 109.75, QED 0.39
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: DVMKQMBXMIPYQY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.48, ALogP 1.72, HBA 5, HBD 0, PSA 73.82, QED 0.8
Compound (SMILES): O=C(CSc1ccccc1Cl)NC1CCCc2ccccc21
InChIKey: VYMXXOONPNBRAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.87, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCN(CCC)C(=O)Nc1cc(Cl)ccc1OC
InChIKey: ODQNMHWQEDIITJ-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 284.79, ALogP 4, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1
InChIKey: MWYJTJSJYKOZSD-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 317.44, ALogP 4.02, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(F)cc3)o2)cc1
InChIKey: XZLNIGJGWWADEU-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 403.43, ALogP 3.33, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1CC1CCCO1
InChIKey: JJVQYGKEBXCDJP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.59, ALogP 5.04, HBA 8, HBD 0, PSA 74.83, QED 0.25
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C)c(C)c1
InChIKey: QQXPOMBDXUHUFH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 3.36, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1
InChIKey: RQXMHEQTULNDIS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.51, ALogP 2.43, HBA 6, HBD 0, PSA 85.68, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: ARCJTCXIQFJWDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.81, ALogP 4.51, HBA 3, HBD 3, PSA 83.37, QED 0.62
Compound (SMILES): CCCc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: UVWOTTZGIWDSDI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.46, ALogP 4.66, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): c1cncc(Oc2cccc(Oc3cccnc3)c2)c1
InChIKey: PMPVFTATHDCSFF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.28, ALogP 4.06, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1ccc(OC(=O)c2cc3ccccc3o2)cc1
InChIKey: IYFYVRZWHQFEKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.66, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1
InChIKey: XIDKLXTXDWKNPW-ZBFHGGJFSA-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 324.31, ALogP 2.43, HBA 4, HBD 0, PSA 58.97, QED 0.8
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: SGEQUGSYPBOMNJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.37, ALogP 3.91, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(CC1CCCCC1)Nc1ccc(-c2ccc3nncn3n2)cc1
InChIKey: AFCPIOOMJCPMAW-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 335.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COC(=O)CCCn1c(C)cc(C(=O)CCl)c1C
InChIKey: IADBMDXLISXLCS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.74, ALogP 2.48, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CC(CCc1ccc(O)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QLPAJZWONBXDTG-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 365.9, ALogP 5.75, HBA 2, HBD 2, PSA 32.26, QED 0.56
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)/C=C\N(C)C
InChIKey: SIJZGDNPBRHVBR-HJWRWDBZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.27, ALogP 2.24, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1
InChIKey: KITHYPPJCPKVQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.5, ALogP 2.33, HBA 5, HBD 3, PSA 113.6, QED 0.6
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1
InChIKey: FHLRZZYYBVEOLL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): COC(=O)c1ccc(OC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIKey: YLLVDTARIOJGOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.38, ALogP 1.94, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)c1
InChIKey: LIPKJAUEWDGRIP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.47, ALogP 2.85, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1cc(C)cc(C)c1
InChIKey: RZBQBTHQUUYYNF-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 448.57, ALogP 3.56, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: JUAZFBDBNOPTHP-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 399.45, ALogP 2.19, HBA 5, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OCC)c1OCC
InChIKey: QFHFCGYCXTVFIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.62, ALogP 4.39, HBA 7, HBD 2, PSA 115.32, QED 0.5
Compound (SMILES): CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O
InChIKey: FXKMGQKZAVRGEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.58, ALogP 4.38, HBA 5, HBD 2, PSA 66.89, QED 0.54
Compound (SMILES): Cc1ccnc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1
InChIKey: SMKAHUWIHPYMHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.1, ALogP 2.67, HBA 3, HBD 0, PSA 50.27, QED 0.52
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIKey: HPQZDTUGVMNBRV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.69, ALogP 4.16, HBA 7, HBD 1, PSA 87.66, QED 0.39
Compound (SMILES): CCC(C)(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1
InChIKey: QQOSBWONXFTRKI-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 355.48, ALogP 3.44, HBA 2, HBD 3, PSA 73.99, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(O)c3c4c(sc3n2)CCCC4)c1N
InChIKey: AMHQKONAKLGMBG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.41, ALogP 2.22, HBA 9, HBD 2, PSA 116.15, QED 0.69
Compound (SMILES): Cc1cccc(Cc2nnc(CCC(=O)N(CC3CC3)CC3CCCO3)o2)c1
InChIKey: COPJJQLQRCIPOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.49, ALogP 3.32, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccco4)CC3)c3ccccc23)cc1
InChIKey: BHRQGUJVQWCXIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.47, ALogP 4.16, HBA 5, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1O
InChIKey: AFZGQCTYSNEGLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.14, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: NZLOFCLTCZFBJU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 252.23, ALogP 1.79, HBA 4, HBD 2, PSA 109.54, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1Cc1ccco1
InChIKey: RJJGXHMOBLNAQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.42, ALogP 2.8, HBA 8, HBD 2, PSA 107.17, QED 0.4
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cc(C)cc(C)c2)cc1
InChIKey: JQEPURGOLFTQFJ-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 520.63, ALogP 5.02, HBA 6, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C
InChIKey: BXCLZJOROFYFGH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.78, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc2nc3c(O)n(CCN4CCOCC4)cnc-3c2c1
InChIKey: IGBHIMGHDZQZGF-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 312.37, ALogP 1.88, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1
InChIKey: MLRGEVJLYZMGCW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.37, ALogP 2.73, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Oc1[nH]nc2nc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: OPBHNLKZFXNZLY-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 271.12, ALogP 2.7, HBA 3, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: GVJFPMWVMBMSQK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.84, ALogP 2.26, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCO1
InChIKey: POJZUVGLJGSOGO-BQYQJAHWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.29, ALogP 1.9, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2nnc(SCC(=O)NCc3ccoc3)nc21
InChIKey: URRDZOJOJAAKBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.41, ALogP 2.52, HBA 7, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCC(=O)N1CCCCCCC1
InChIKey: IOWWCPWOTDZLNA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.42, ALogP 3.98, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2ccc(OC)cc2)CC1
InChIKey: OPOCDRQQXCSAPS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.46, ALogP 2.15, HBA 7, HBD 0, PSA 59.31, QED 0.8
Compound (SMILES): Cc1nc(NCC2CC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: XJADHQPVQKLSCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.36, ALogP 2.4, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: FUSFWQYMJFGRBK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 3.86, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): NC(=O)C1CCN(C(=O)CCc2nc(O)c3ccccc3n2)CC1
InChIKey: LWSPTTXDACSZCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.37, ALogP 0.99, HBA 5, HBD 2, PSA 109.41, QED 0.87
Compound (SMILES): O=C(CSCc1ccccc1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: MWSLWLKRZZOJFC-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 325.39, ALogP 4.42, HBA 4, HBD 2, PSA 77.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIKey: QIUXEPPLRNTIAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)cc1
InChIKey: RDMDYYFRMJXGLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): Cc1cc(CNC(=O)COc2ccccc2)c2ccccc2n1
InChIKey: HCGGGYWJQOEMGV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.24, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COCCN=C(S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: OEBSWCHNQNEYOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.46, ALogP 2.46, HBA 5, HBD 3, PSA 88.5, QED 0.21
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1
InChIKey: NIQVHLFWMULEPC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: JPRDCYWQVXZQSV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.41, ALogP 4.42, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cc1cccc(Cl)c1N=C(S)NCCc1ccccn1
InChIKey: PIOHQSJCNBERNG-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 305.83, ALogP 3.79, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: NRVYOMDZKFIHNC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.55, ALogP 2.55, HBA 9, HBD 2, PSA 116.76, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1
InChIKey: AMGBJHBHJVTXLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.49, ALogP 1.71, HBA 9, HBD 0, PSA 94.84, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)CCC1=O
InChIKey: WYNOIUMYNKPVDD-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 412.4, ALogP 2.42, HBA 7, HBD 2, PSA 130.88, QED 0.39
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: YQSLURYHZBEEKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.48, ALogP 1.39, HBA 8, HBD 0, PSA 89.15, QED 0.48
Compound (SMILES): COCCNCC(=O)Nc1nc(C)cs1.O=C(O)C(=O)O
InChIKey: IZAMCPJLOIOXOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.3, ALogP 0.63, HBA 5, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Oc3cccc(C)c3)cc2)cc1
InChIKey: NANOASTVJZBQFP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.43, ALogP 4.93, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C
InChIKey: PWWYNGRCOSORLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.93, ALogP 3.9, HBA 10, HBD 1, PSA 142.66, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
InChIKey: UDHYAXRFPGGNHA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.55, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccccc1
InChIKey: JBDMZVTZFVTQAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.5, ALogP 3.09, HBA 6, HBD 1, PSA 78.15, QED 0.62
Compound (SMILES): O=c1cc(CSc2nnnn2-c2ccc(O)cc2)nc2sccn12
InChIKey: JLGWAIBJIFJPRK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 358.41, ALogP 1.73, HBA 10, HBD 1, PSA 98.2, QED 0.55
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1O
InChIKey: VFTDDVBKZSBJSV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.8, ALogP 3.92, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccco1
InChIKey: PKGCPISTRHWVGO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.48, ALogP 1.9, HBA 7, HBD 2, PSA 114.19, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1
InChIKey: KACQGQGBDKICBL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.29, ALogP 3.36, HBA 6, HBD 1, PSA 85.36, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccnc2)c(Cl)c1Cl
InChIKey: DQZOFLWYFWYWGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.2, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C
InChIKey: PKULWLFWWCBXBH-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 304.42, ALogP 3.78, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)NCc2ccccc2)cs1
InChIKey: XVLALRNQCHBCLE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.48, ALogP 3.42, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCCOC)o2)cc1
InChIKey: PEQXCWNKLGUSNT-VBKFSLOCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.47, ALogP 1.38, HBA 8, HBD 3, PSA 159.76, QED 0.15
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(N)c3)nc2c1
InChIKey: XKDJQTPRYYOATP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: VMFKSGGDCVSEGU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.47, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21
InChIKey: RKVKVUWOLQWEKM-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 399.83, ALogP 2.85, HBA 5, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CS(=O)(=O)C3)cc1
InChIKey: ABXYWWBVMJJCFG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.48, ALogP 2.34, HBA 8, HBD 1, PSA 108.75, QED 0.6
Compound (SMILES): COc1ccc(CCC(=O)OCC(=O)c2cccc(OC)c2)cc1
InChIKey: GXDOXKZNLKRCSZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.36, ALogP 3.06, HBA 5, HBD 0, PSA 61.83, QED 0.55
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: DLKXNPCFUREEPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.51, ALogP 5.11, HBA 6, HBD 1, PSA 88.33, QED 0.38
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: PXRPHEMKJXRGEJ-RMKNXTFCSA-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 436.3, ALogP 4.79, HBA 4, HBD 1, PSA 92.55, QED 0.37
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2)no1
InChIKey: UNAQFYKQUAUQNP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.25, ALogP 2.27, HBA 4, HBD 1, PSA 68.02, QED 0.88