lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIKey: XLVNLAPBGJKTGY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.27, ALogP 2.33, HBA 6, HBD 2, PSA 106.97, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIKey: UDWLPPBHVNQRBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.25, ALogP 2.44, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(-c3cccnc3)no2)c(C)c1
InChIKey: FNTAPUUITKZFQZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HBUCSMSUOCFZAZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 2.26, HBA 9, HBD 0, PSA 77.77, QED 0.52
Compound (SMILES): CC(=O)c1c(Nc2ccc3c(c2)OCCO3)oc(C)cc1=O
InChIKey: RHPONEYEXSDAPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.3, ALogP 2.67, HBA 6, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): C#C[C@H](N)CCC(=O)O
InChIKey: BJNIHWSOVCDBHS-YFKPBYRVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 127.14, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1
InChIKey: OLTSDRUPPAPMPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccccn2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: KQAHHQFOZFPJHV-VWLOTQADSA-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 508.54, ALogP 5.29, HBA 6, HBD 1, PSA 66.82, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: QTWFVXYPXUVZHJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.3, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: LNAZFNROEFHGSW-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 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): COc1ccccc1N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: DPEIVCCRZOZFHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.22, ALogP 2.99, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2cccc(C)n2)cc1
InChIKey: BWYMAOHZBZWWMR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.4, ALogP 3.6, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12
InChIKey: PLGYDNAYLBRGQF-LFIBNONCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.31, ALogP 3.29, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: SDHSIHRSGRNCPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.86, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ARBYJWIZNXNAEM-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 302.76, ALogP 4.02, HBA 3, HBD 0, PSA 45.81, QED 0.86
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: HYGQZYIDZIFNKZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: VCSUQZLXYTZUSA-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 318.21, ALogP 5.23, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Oc1nnc(CNc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: ODFUMZBGOYJHIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.29, ALogP 3.97, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3=NN=C(NC4CC4)SC3)c2C)cc1C
InChIKey: WOOZBUBGMIFTNL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.51, ALogP 4.27, HBA 5, HBD 1, PSA 41.68, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)s2)c1
InChIKey: PYPJRDAMCVXYGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.95, ALogP 3.57, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: RECXNVIDPLENGY-GXDHUFHOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.38, ALogP 2.51, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
InChIKey: KZEVIQGZHOESNJ-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 367.41, ALogP 3.63, HBA 6, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: NRIDAVSQFACFHZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 845.24 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.49, ALogP 1.62, HBA 8, HBD 2, PSA 127.29, QED 0.57
Compound (SMILES): Cl.Cl.NCCSSCCN
InChIKey: YUFRRMZSSPQMOS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIKey: RAFPVRPRXSPLBH-YBEGLDIGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.83, ALogP 3.69, HBA 6, HBD 1, PSA 97.47, QED 0.68
Compound (SMILES): CCOc1ccc(CNC2CCCc3ccccc32)cc1.O=C(O)C(=O)O
InChIKey: JVOQWUBXMSKWSA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 281.4, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIKey: BOQOXQXVYPIRPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.39, ALogP 4.05, HBA 6, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: JLZDKNJXWPLGFL-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 380.42, ALogP 3.99, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc1
InChIKey: IJLYHFDMMYWAIQ-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.36, ALogP 3.12, HBA 7, HBD 2, PSA 85.73, QED 0.73
Compound (SMILES): O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3
InChIKey: BWQWUWOYVDXHPK-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 271.35, ALogP 2.49, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)c1
InChIKey: DNZXFXHFWALAKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.58, ALogP 4.48, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: FCASVFSUSVDWJJ-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 436.46, ALogP 3.24, HBA 7, HBD 1, PSA 96.36, QED 0.59
Compound (SMILES): CNC(=O)c1[nH]nc2c1CCc1cc(OC)ccc1-2
InChIKey: KYKCGMDBAXTYMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 1.54, HBA 3, HBD 2, PSA 67.01, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WEKCFNFPWZCSIS-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 254.28, ALogP 2.88, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: CDFZCDPBBNYZRM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.37, ALogP 1.62, HBA 7, HBD 1, PSA 100.16, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(C)S2
InChIKey: DEWXZFBKYPVHDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.31, ALogP 2.77, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21
InChIKey: IQDQFMRVRXGBFU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.41, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: YLDWLMOCTYJIFS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.65, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1
InChIKey: HBYYVOLROLMNNA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 2.56, HBA 6, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1
InChIKey: XSJAMRUTJCSRNB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(c3nnnn3Cc3ccc(F)cc3)C(C)C)c(O)nc2c1
InChIKey: JDAHORHLNSAIED-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.57, ALogP 3.92, HBA 8, HBD 2, PSA 100.19, QED 0.38
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)c3ccc(F)cc3)coc2c1
InChIKey: QGEFTTRHZUTUSL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.32, ALogP 3.55, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: LTYALSLLBKTIJI-ZXABPTRBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.55, ALogP 4.86, HBA 8, HBD 0, PSA 119.18, QED 0.21
Compound (SMILES): Cc1cc(Cl)nc(Cl)c1C(=O)NC(=O)NCCC(C)C
InChIKey: VPWWIBXMMVMECL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.2, ALogP 3.18, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CN(C)CCOC(=O)c1sc2ccccc2c1Cl.Cl
InChIKey: SHCREHKEFDYIEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.78, ALogP 3.27, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(O)cc1
InChIKey: BWXXUFGRRUXBMA-ZSOIEALJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.43, ALogP 3.29, HBA 5, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: PFLKVMJVHVUPMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.26, ALogP 2.94, HBA 5, HBD 1, PSA 73.63, QED 0.68
Compound (SMILES): CC(C)CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: IEIAFRZONDJLHQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.78, ALogP 1.29, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n(-c3ccccc3)c(=O)c2C#N)cc1
InChIKey: KUJZANCSHCSPOJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.36, ALogP 3.14, HBA 5, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
InChIKey: INRMSLZELQFEHY-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 349.81, ALogP 2.86, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3=O)n2)cc1
InChIKey: QRDNUZUFAAZDMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 551.48, ALogP 3.93, HBA 9, HBD 1, PSA 121.25, QED 0.33
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: YNLIFEKUUUXABR-QFBILLFUSA-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 440.33, ALogP 2.81, HBA 5, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIKey: BWFBOGJOAIHDFG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2442 nM (pChEMBL 5.610000133514404)
Descriptors: MW 328.32, ALogP 3.62, HBA 5, HBD 1, PSA 89.88, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: CNSDZXRUJHLHSO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.48, ALogP 2.62, HBA 4, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: WJUNOUCEGRCGDV-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 453.59, ALogP 2.96, HBA 8, HBD 1, PSA 90.92, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: VFNVPDFJOGDOIU-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 472.82, ALogP 4.22, HBA 5, HBD 0, PSA 53.51, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1
InChIKey: NOWOOBYETVYTST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): Clc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: RTYBBVZWFHJOJO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCC(=O)N(CCC(c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1
InChIKey: HBYXWPJGCVXNIN-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 459.59, ALogP 6.16, HBA 4, HBD 0, PSA 48, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)OCC(O)CO
InChIKey: LKUNXBRZDFMZOK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.35, ALogP 2.02, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIKey: LWLHLLRWLCOLHF-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.26, ALogP 3.15, HBA 5, HBD 2, PSA 108.71, QED 0.45
Compound (SMILES): Cn1c2ccc(F)cc2c2nc3ccccc3nc21
InChIKey: LGWYSDDBRZPJIX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.26, ALogP 3.41, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): COc1nc2ccccc2c(=O)n1OCC(C)C
InChIKey: DYFMYTOWFJTYJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 1.49, HBA 5, HBD 0, PSA 53.35, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: XXMXAARVVSNIPY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 262.7, ALogP 2.5, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1
InChIKey: VKPMTGRKRHPLGR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 12754 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.28, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1NCCN1CCOCC1.Cl
InChIKey: YBJOAHDFAUHBMC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  98750 nM (pChEMBL 4.005000114440918)
Descriptors: MW 343.43, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: QJXUQTNPYSTTFZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.55, ALogP 3.17, HBA 7, HBD 3, PSA 144.55, QED 0.49
Compound (SMILES): COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1
InChIKey: STYZESLYMQLMDW-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 384.39, ALogP 3.95, HBA 5, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIKey: QDCFLPBGKWAMKE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.54, ALogP 2.73, HBA 6, HBD 1, PSA 91.31, QED 0.74
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: ISZGNMGBRFLINK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.28, ALogP 0.34, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1N=C(S)NCCc1ccccc1
InChIKey: KRCFIRKWDBSBNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.39, ALogP 3.88, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1
InChIKey: HYEQNCZYXJSBDJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 1.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1
InChIKey: YJNQTXKPYWDWNA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.78, ALogP 4.23, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): O=C(COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1
InChIKey: RBOIWCBJNIHPBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 547.56, ALogP 3.43, HBA 8, HBD 3, PSA 149.13, QED 0.22
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc(C)c1Cl
InChIKey: HLWONCQJHUCTGP-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 441.92, ALogP 4.6, HBA 6, HBD 0, PSA 77.69, QED 0.56
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1
InChIKey: FXEXJPWSNQIZHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.47, ALogP 2.89, HBA 6, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)cc1Cl
InChIKey: CEWIQIHEXPFQRS-NTEUORMPSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.29, ALogP 6.33, HBA 3, HBD 0, PSA 36.68, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: AJKNDSFVCHTQTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 4.99, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): CC1CN(CCCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: NSHOTOMZWZDNRS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.89, ALogP 4.32, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1Cc1cccnc1
InChIKey: XLWKTWWEHUADEU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 2.69, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3c[nH]c4ccccc34)c(Nc3ccccc3)n2c1
InChIKey: WCKUXFTXDQKKSK-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 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1
InChIKey: JKJULAMRVZMLOW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.85, ALogP 3.5, HBA 8, HBD 1, PSA 98.73, QED 0.4
Compound (SMILES): CCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZNKHQWGJWCXYRV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): COCCCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: MCQVYCHTSKJBNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.9, ALogP 3.66, HBA 4, HBD 1, PSA 39.72, QED 0.62
Compound (SMILES): O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1
InChIKey: COSYMTAJOPRRCT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.37, ALogP 2.62, HBA 6, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)CO2
InChIKey: FTPSCMQIGPFEMA-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 445.54, ALogP 1.8, HBA 5, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)no3)CC2)cc1
InChIKey: VPPTUBOWLXGKSB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 496.59, ALogP 3.55, HBA 7, HBD 0, PSA 105.84, QED 0.51
Compound (SMILES): C=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: JDQQHYBAWBPWFX-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 256.68, ALogP 1.8, HBA 3, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CCOc1ccccc1Cn1c(=O)sc2ccccc21
InChIKey: AVHQXEZGOGMNOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.37, ALogP 3.51, HBA 4, HBD 0, PSA 31.23, QED 0.73