lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(CC#CCOc1ccccc1OC)CC=C.O=C(O)C(=O)O
InChIKey: YWZUTAYKLUCXSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.36, ALogP 2.75, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: WEYRICBAHLOPLJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.47, ALogP 3.47, HBA 5, HBD 2, PSA 63.17, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccccc1
InChIKey: WRIIRYNJKLBQJP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.32, ALogP 1.23, HBA 4, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1
InChIKey: GSARPZNTMPVEFD-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 346.39, ALogP 3.69, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2Cl)cnc2cc3c(cc12)OCO3
InChIKey: ZENCIJVYHSINQC-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 360.2, ALogP 4.81, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): NC(=O)CC(N=C(S)NCc1ccccc1)C(=O)O
InChIKey: REQGIXNVVOGCDG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.34, ALogP 0.39, HBA 3, HBD 4, PSA 104.78, QED 0.34
Compound (SMILES): Cc1cccc(OCc2nnc(S)o2)c1
InChIKey: BKXGWMZQIKEMTN-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 222.27, ALogP 2.25, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): Cc1cc(-n2c(SCc3ccccc3F)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: JGINUQJAQPAWDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.91, ALogP 5.05, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1
InChIKey: UGPDLZRZDOLVEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.64, ALogP 2.75, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): N#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1
InChIKey: UHGOFLWGJOLRDX-NTCAYCPXSA-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 343.41, ALogP 5.37, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(OC)c(C)cc1C
InChIKey: ZWUXLPZFMCKBDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.4, ALogP 2.62, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])s1
InChIKey: RBQJOQGIUQMPNT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 30055 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.27, ALogP 1.64, HBA 9, HBD 1, PSA 129.62, QED 0.66
Compound (SMILES): CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIKey: ZVNPWFOVUDMGRP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 123.15, ALogP 1.43, HBA 2, HBD 2, PSA 32.26, QED 0.55
Compound (SMILES): CC1Oc2ccccc2C=C1/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: IDLIMCCHAJSSPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 2.7, HBA 5, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): COc1ccc(-c2cn(-c3cccc(C)c3)c(O)n2)cc1OC
InChIKey: FSCILRRKMRKPBQ-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 310.35, ALogP 3.57, HBA 5, HBD 1, PSA 56.51, QED 0.8
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)cc2)ccc2ccccc21.[I-]
InChIKey: LDJOQGJJMRNDCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.33, ALogP 3.54, HBA 1, HBD 1, PSA 24.11, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: BWXJKJFHROIYGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.29, ALogP 5.22, HBA 2, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): CCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIKey: UMIPDSYINQNGJY-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 279.34, ALogP 3.59, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl.O
InChIKey: ZODJWLOVWIWSTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.45, ALogP 5.49, HBA 6, HBD 1, PSA 54.7, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: VCXMXVLQBSXFGE-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 278.31, ALogP 2.59, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): CC(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: KIBGQIWKQWDTJC-UKTHLTGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.39, ALogP 5.12, HBA 5, HBD 0, PSA 63.23, QED 0.31
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Cl)cn1)c(=O)n2-c1ccccc1
InChIKey: CKGRGRYMQAGZQI-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 393.83, ALogP 3.66, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: QTLRAYBBJLKXOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.56, ALogP 3.52, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CCn1ccc(C(=O)NC2=NCCS2)n1
InChIKey: SOMLSQRPKZWHIF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.29, ALogP 0.74, HBA 5, HBD 1, PSA 59.28, QED 0.81
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1
InChIKey: CMVGUYUSLJQXSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.54, ALogP 2.11, HBA 8, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2
InChIKey: UATOIQQAKKKGEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.44, ALogP 2.63, HBA 6, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)c1
InChIKey: DJDKGVRXOQXILZ-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 448.57, ALogP 6.15, HBA 6, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CC)s1
InChIKey: KDFVAJXKWGYHSL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 440.55, ALogP 3.97, HBA 9, HBD 2, PSA 105.82, QED 0.42
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21
InChIKey: GCHDUTBVIFYTPO-NXVVXOECSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 2.68, HBA 6, HBD 2, PSA 89.95, QED 0.58
Compound (SMILES): S=C(Nc1ccc2c[nH]nc2c1)Nc1ccccc1Cl
InChIKey: IDTIHQDTJOBAQE-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 302.79, ALogP 4.03, HBA 2, HBD 3, PSA 52.74, QED 0.63
Compound (SMILES): COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC
InChIKey: VBASGZPOQCXMLJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): O=C(NCCc1cccnc1)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: NCOKMQLDISAXIL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.79, ALogP 3.41, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc2nc(N3CCCC3)c(C#N)cc2c1
InChIKey: KVIMBQUUPLPFDD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.3, ALogP 2.72, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1-n1nnc2ccccc21
InChIKey: KEOJAEPMZQOKPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.4, ALogP 3.13, HBA 7, HBD 1, PSA 120.02, QED 0.41
Compound (SMILES): COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
InChIKey: LJDWBWCXFCOQFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 3.35, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21
InChIKey: UPQHJAZWUPVAQQ-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 463.58, ALogP 3.48, HBA 8, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: JOSHPJOYPURCIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.67, ALogP 3.93, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): COc1ccc(N=C(S)N2CCC(c3nc4ccccc4[nH]3)CC2)c(OC)c1
InChIKey: BRIWGVHZNHTMFK-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 396.52, ALogP 4.38, HBA 4, HBD 2, PSA 62.74, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCC1CCCO1
InChIKey: GJKRCJKXXVVAMV-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.64, ALogP 2.86, HBA 8, HBD 1, PSA 85.69, QED 0.35
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: LVEQBBJHKJZLBS-AATRIKPKSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.35, ALogP 1.2, HBA 7, HBD 2, PSA 97.87, QED 0.63
Compound (SMILES): COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2cccc(C)c2)n1
InChIKey: NJMSNGAKLKUDQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.37, ALogP 3.81, HBA 7, HBD 0, PSA 79.77, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C
InChIKey: KJGXEVCXVFEGOV-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 430.57, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1
InChIKey: NEUZYMNJUNTSIF-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 338.82, ALogP 4.42, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): c1ccc(Cn2c(CSc3nnnn3-c3ccccc3)nc3ccccc32)cc1
InChIKey: AAMXDGPOCNFAOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.5, ALogP 4.35, HBA 7, HBD 0, PSA 61.42, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-]
InChIKey: BAVLYSBNEQORIY-HNNXBMFYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.35, ALogP 3.05, HBA 6, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)NCC(F)(F)F
InChIKey: NKPRJXLGKMDJJU-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 361.32, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cl)cc1
InChIKey: IEOXMJIBDDSLAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.11, ALogP 5.47, HBA 2, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): N#CC(C#N)=C1NC(N)=C(C#N)C(c2ccccc2)=C1C#N
InChIKey: IVKZWBUJRRZZFW-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 8407 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.28, ALogP 1.56, HBA 6, HBD 2, PSA 133.21, QED 0.75
Compound (SMILES): C=CCn1c(S)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIKey: AERHSHISZHOWJM-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 425.52, ALogP 5.48, HBA 7, HBD 2, PSA 82.76, QED 0.29
Compound (SMILES): Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C
InChIKey: HRJHJSVXCGLCEV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.41, ALogP 4.33, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccn1
InChIKey: ULJWOUOGGFILBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.42, ALogP 4.24, HBA 5, HBD 1, PSA 66.01, QED 0.6
Compound (SMILES): COc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: CXXHUUBKQUPWIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.42, ALogP 3.04, HBA 7, HBD 3, PSA 109.36, QED 0.58
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)C2)sc2ccccc21.[I-]
InChIKey: HRLPGBDVFSKHBF-JRUHLWALSA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.45, ALogP 4.97, HBA 1, HBD 0, PSA 3.88, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: BLEQAQIOLMTSSW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.34, ALogP 3.6, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: LRZGIWQOUOSJEV-MOSHPQCFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.45, ALogP 4.67, HBA 6, HBD 0, PSA 77.12, QED 0.42
Compound (SMILES): Cc1ccc(-c2cnc3cc(C)nn3c2)cc1
InChIKey: VYLYYJIXPTYFRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.28, ALogP 3.01, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1
InChIKey: FXCQJWRNGGAQKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.32, ALogP 3.5, HBA 4, HBD 0, PSA 38.5, QED 0.87
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)c2)CC1
InChIKey: VAJGFMQTJJPKGY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 523.06, ALogP 2.78, HBA 6, HBD 1, PSA 99.26, QED 0.54
Compound (SMILES): N#CC(c1ccccc1O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: YGDITCBMINIEBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.43, ALogP 4.81, HBA 4, HBD 1, PSA 59.62, QED 0.73
Compound (SMILES): CCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIKey: ZXAJNFHXTKNJPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.45, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIKey: URKIJHCEGQSNRH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 443.58, ALogP 4.19, HBA 6, HBD 0, PSA 55.95, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: YWGNMZGBXNIBFU-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 419.5, ALogP 3.15, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: MKPOGFKSYUTWKG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.3, ALogP 2.52, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: OCTNVGXWKSNGIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.45, ALogP 3.91, HBA 6, HBD 1, PSA 68.01, QED 0.31
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIKey: NQKDTVARIVVULJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.77, ALogP 3.96, HBA 4, HBD 0, PSA 67.59, QED 0.52
Compound (SMILES): CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: ISTYUYUNBPSMOU-BEQMOXJMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.4, ALogP 3.87, HBA 6, HBD 0, PSA 106.59, QED 0.43
Compound (SMILES): COC(=O)c1cn(CC(=O)N2CCCCC2C)c2ccccc12
InChIKey: FNFDOWSUYYVTRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.39, ALogP 2.83, HBA 4, HBD 0, PSA 51.54, QED 0.82
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1
InChIKey: APQHEJHSPOAICT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.54, ALogP 2.47, HBA 8, HBD 0, PSA 92.01, QED 0.52
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl
InChIKey: WFFCFEZOSVGLIF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1ccc(CN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1
InChIKey: FWOCJWPTQMHOFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.56, ALogP 4.16, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CCc1cc[n+](/C(C([S-])=Nc2cccc(C)c2)=C(/O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: NLOVYPAVDGMBLK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.53, ALogP 5.22, HBA 5, HBD 1, PSA 79.61, QED 0.11
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RCUFOYSENDCYLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.42, ALogP 1.4, HBA 5, HBD 0, PSA 79.69, QED 0.74
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1F
InChIKey: UIHNCJJWHIJCRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.5, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: AWXTVMYBDNOCOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.49, ALogP 4.58, HBA 6, HBD 2, PSA 100.65, QED 0.34
Compound (SMILES): COc1cccc(CN2CCSCC2)c1
InChIKey: YCZICELDYBXAHR-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 223.34, ALogP 2.24, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)nc2c1
InChIKey: FZUUMOITZDSEMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 5.48, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIKey: PQFOACBWSDJNEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 3.7, HBA 6, HBD 2, PSA 101.66, QED 0.65
Compound (SMILES): CCn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)n1
InChIKey: VAKXMMLKSJDBMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 2.96, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: XXZRGQBDDYNHKS-RIYZIHGNSA-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 341.75, ALogP 3.47, HBA 4, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2nc(S)nn2C1c1ccc(Cl)cc1
InChIKey: MYXIFMGRGBNXHJ-QBFSEMIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.83, ALogP 3.72, HBA 7, HBD 2, PSA 72.53, QED 0.65
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1
InChIKey: NXUFLCBISRVMAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.02, ALogP 4.03, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): O=c1nc(/C=C/c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: WSKZTJJYLBILTO-SOFGYWHQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 281.27, ALogP 2.77, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIKey: DSMFVRRFGJORGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 4.5, HBA 6, HBD 0, PSA 70.15, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2Br)c1
InChIKey: XBNGHBSGKPMKTD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.17, ALogP 4.1, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1
InChIKey: BMABBSQVCNNHIU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.91, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccco1
InChIKey: QHUNOSOLULDOGD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15533 nM (pChEMBL 4.809000015258789)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl
InChIKey: JBDBDAIFJBSGGS-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 316.79, ALogP 3.86, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WHXCHRBROARPJL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.49, ALogP 2.84, HBA 5, HBD 1, PSA 78.41, QED 0.51
Compound (SMILES): COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1
InChIKey: HMMUUODVUCKTAH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.41, ALogP 2.99, HBA 4, HBD 1, PSA 44.39, QED 0.81