lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(N3CCCC3)s2)cc1C
InChIKey: XQXYTMFEPFZJRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 3.4, HBA 5, HBD 2, PSA 70.15, QED 0.91
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccnc1
InChIKey: SGWMVWXSVVGWKZ-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 299.25, ALogP 1.89, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1F
InChIKey: LGEVTTYGASHPFJ-RAXLEYEMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.36, ALogP 3.28, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(OC)c2)cc1
InChIKey: RCVPJOHWQRRPME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.55, ALogP 5.19, HBA 5, HBD 0, PSA 76.15, QED 0.32
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NC1CC1
InChIKey: SWIXTZIQNONIBD-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 336.37, ALogP 3.29, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCn1c(SCC(N)=O)nnc1-c1ccc2c(c1)OCO2
InChIKey: DDLNDTSEOTYSEO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.35, ALogP 1.27, HBA 7, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): COc1cccc(OCCCCCN2CCOCC2)c1
InChIKey: BDXFEJWEZXFCHM-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 279.38, ALogP 2.58, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1
InChIKey: NPAPKFPTTBSRAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.97, HBA 8, HBD 0, PSA 105.41, QED 0.67
Compound (SMILES): OCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCN1Cc1ccccc1
InChIKey: YMRPHPHFMFXLRO-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 378.44, ALogP 3.77, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: MWTMWKBMCCWSOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 3.92, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: SVDVSZCBPCEMGU-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 409.53, ALogP 3.54, HBA 4, HBD 1, PSA 65.79, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)c2cccc(-n3cccc3)c2)c1C
InChIKey: IZOTWPLGKFSDLX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 8772 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.42, ALogP 3.46, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: KJPATKMEQYAGFH-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 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIKey: RKBNHKKDDYYMRQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.5, ALogP 3.74, HBA 5, HBD 1, PSA 81.06, QED 0.82
Compound (SMILES): CCc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)c1
InChIKey: WAGLBDLXWWZAPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.6, ALogP 3.13, HBA 5, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(C(C)C)cc1
InChIKey: PJQIIHQJCJCIOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 4.64, HBA 5, HBD 1, PSA 81.04, QED 0.71
Compound (SMILES): COCCCNCCCCSc1ccc(Cl)cc1
InChIKey: AZGMNIZEDJYOTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.86, ALogP 3.84, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc21
InChIKey: UCIGLWCUBKYIJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.54, ALogP 2.37, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)c(C(=O)NC(C(=O)O)c2ccccc2)c1Cl
InChIKey: YMJMPVARIFSETB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.81, ALogP 3.3, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)c1
InChIKey: ROGVQLPSIDBUOC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.55, ALogP 2.99, HBA 7, HBD 2, PSA 113.4, QED 0.6
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: BAXRFTMJNIARKZ-SNAWJCMRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.74, ALogP 1.63, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1
InChIKey: GPOYCDBJBYADAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.53, ALogP 4.35, HBA 3, HBD 2, PSA 53.76, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1
InChIKey: KUKOHMLOSJSQMZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.45, ALogP 5.24, HBA 4, HBD 0, PSA 50.5, QED 0.46
Compound (SMILES): COP(=O)(OC)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: JYKMYPKBOXRVSN-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 338.3, ALogP 2.29, HBA 7, HBD 0, PSA 74.03, QED 0.77
Compound (SMILES): Cc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)n1
InChIKey: FUUAYAJQIUCKDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2, HBA 7, HBD 1, PSA 78.52, QED 0.71
Compound (SMILES): CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1
InChIKey: RGNDVAVSFOQRDN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.42, ALogP 0.07, HBA 5, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(N)cc3)CC2)c(F)c1
InChIKey: FWWLVEFNZYKUSG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1298.2 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.51, ALogP 1.64, HBA 6, HBD 1, PSA 110.01, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc(C2CCCCC2)cc1
InChIKey: WNNSLBOJKFBMFY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 3.56, HBA 5, HBD 0, PSA 69.15, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2ccccc2)CC1
InChIKey: FGSPSHZKBXLJOQ-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 324.42, ALogP 2.98, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
InChIKey: LIMUDLDOWYWPIX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.73, ALogP 3.42, HBA 8, HBD 1, PSA 146.99, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: BLNKFUHNNRPOGG-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 262.31, ALogP 2.92, HBA 3, HBD 0, PSA 63.45, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: ZAEQFOMGVILKTP-PTNGSMBKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 400.42, ALogP 1.17, HBA 6, HBD 3, PSA 124.68, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITJGPURDCIUTHZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.36, ALogP 6.26, HBA 3, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCOCCOc1cccc2cccnc12
InChIKey: SYHYQSOWKXACTH-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 354.36, ALogP 3.62, HBA 6, HBD 0, PSA 83.72, QED 0.33
Compound (SMILES): Brc1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: LOJJSHJKBLDRED-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.17, ALogP 3.4, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)c1cc2sc3ccccc3c2s1.Cl
InChIKey: KGZHPDBLDKLBHZ-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 318.47, ALogP 3.8, HBA 4, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: KUAWYFQLXJNQIS-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 330.39, ALogP 2.55, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br
InChIKey: YHNGNROSIYSLSH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.29, ALogP 2.02, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1
InChIKey: VHYCMJJCSBOKKQ-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 319.12, ALogP 3.29, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)NC1CCCCC1
InChIKey: QVJMWDIVOSEZRW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.47, ALogP 2.44, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O
InChIKey: APIWYYKQFNZNBZ-MUFRIFMGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.6, ALogP 5.1, HBA 8, HBD 0, PSA 68.31, QED 0.33
Compound (SMILES): CCCNC(=O)COc1nc2ccccc2nc1N1CCOCC1
InChIKey: HZGPQDIYBBSUBE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.39, ALogP 1.37, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)NC(=O)NCc1ccccc1
InChIKey: ILEHGQYBFBIDGK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.38, ALogP 1.56, HBA 3, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CCOCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: NGFVUXHIQXYTIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.52, ALogP 5.28, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O
InChIKey: TYWIRKSDBCVRLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.55, ALogP 3.26, HBA 5, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): Cc1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: VHYXOZSXMHZBGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: PKCGSBQKCPASKY-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 383.9, ALogP 2.59, HBA 4, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): Oc1nc(NC2CCCCC2)nnc1Cc1ccccc1
InChIKey: ZWWXWDCWYUKXAM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.36, ALogP 2.91, HBA 5, HBD 2, PSA 70.93, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1
InChIKey: FJTOAFUOXUZVGN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.41, ALogP 1.94, HBA 6, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: WEXMGVGVWXZSPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.5, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): OCCOCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: SXPBMSYWKFWQLL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 250.26, ALogP 0.25, HBA 6, HBD 2, PSA 93.15, QED 0.68
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: IZGZHGAANAVEBU-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 353.36, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): CCCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: ZCJJENFHUICCLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.5, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CCNc1cc2oc(=O)c(CN3CCOCC3)c(C)c2cc1C
InChIKey: DXJJVFRKUDWIKA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.4, ALogP 2.67, HBA 5, HBD 1, PSA 54.71, QED 0.88
Compound (SMILES): COc1ccc(Br)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: FNZFIUXBBBAYGO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.37, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: KGEXISHTCZHGFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 178.02, ALogP 2.28, HBA 2, HBD 2, PSA 46.25, QED 0.47
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1
InChIKey: UBOMUMOQSBYXFW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.48, ALogP 3.92, HBA 5, HBD 1, PSA 75.29, QED 0.61
Compound (SMILES): Cc1ccc(N(C(C)C(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: AUZKEQUELQTDMV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 415.56, ALogP 2.49, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1
InChIKey: WFRDOZZWZGOJQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.81, ALogP 3.82, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)c1ccsc1NC(=O)C1COc2ccccc2O1
InChIKey: LKKPXTMYIDATGA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.34, ALogP 2.31, HBA 6, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(OC)c(C(C)NC(=O)c2ccco2)c1
InChIKey: DQZFUDRTAQNLPY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.3, ALogP 2.79, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: IITATKCUYSUFMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.84, ALogP 2.7, HBA 6, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): CSC1=C(C#N)C2(CCCC2)C(C#N)=C(N)N1
InChIKey: VLECBPCVENZTPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.34, ALogP 1.94, HBA 5, HBD 2, PSA 85.63, QED 0.74
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1
InChIKey: LNWUGGPDGVUHOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.44, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)C1CCC1
InChIKey: KGOLPQAFAPSHSH-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 319.36, ALogP 2.93, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CCCN(CCC)c1nc(O)nc(N(CCC)CCC)n1
InChIKey: NBQFSDANHJKICO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.43, ALogP 2.83, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): Cc1c(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)oc2ccc(F)cc12
InChIKey: ISZPWYGJABDHAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.36, ALogP 4.47, HBA 4, HBD 0, PSA 67.59, QED 0.55
Compound (SMILES): O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCCCC1
InChIKey: FPVMVMUWSFVHBJ-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.77, ALogP 3.01, HBA 3, HBD 0, PSA 37.61, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc(Nc3ccc(C)cc3C)nc3ccccc23)cc1OCC
InChIKey: XZRVKZNTXXXKCS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.61, ALogP 6.37, HBA 5, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: UFHWZNRPXNLHAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.39, ALogP 3.35, HBA 5, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: AIZMLSXBOPVFHY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.39, ALogP 3.02, HBA 4, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(F)c3)CC2)c2cc(C)ccc2O1
InChIKey: NVBZHHMQIMKVFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.53, ALogP 4.26, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HEIOUEFSYSEKEK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.55, ALogP 4.6, HBA 7, HBD 1, PSA 122.51, QED 0.32
Compound (SMILES): CCSc1nn(CC(=O)Nc2cccc(CC)c2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: SRJDWFSLGAFQGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.58, ALogP 3.61, HBA 7, HBD 2, PSA 107.08, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1
InChIKey: ONWGBTSLOZOWAJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.48, ALogP 4.03, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-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 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1
InChIKey: FFQPPQHXWJNWKS-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 579.03, ALogP 4.21, HBA 8, HBD 1, PSA 111.47, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccc(OC)cc3)cc2)cc1
InChIKey: GNWKKMPURUDFFI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.5, ALogP 4.07, HBA 6, HBD 2, PSA 102.96, QED 0.44
Compound (SMILES): C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1OC.C=C1c2ccccc2O[C@H](C(=O)OCC)[C@H]1OC
InChIKey: HOPNFHFGFYTWPX-OYFKYCPGSA-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 496.56
Compound (SMILES): CCCCNC(=O)Cc1ccc(C)cc1
InChIKey: RHGXOHGBJLBGJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 205.3, ALogP 2.45, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: UMMGWVTUEFGFAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.48, ALogP 3.52, HBA 10, HBD 1, PSA 143.3, QED 0.31
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: JZYLQZMZJWNXOJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 385.46, ALogP 3.76, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)c1
InChIKey: JKNHIEAHHYORFM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 2, PSA 116.14, QED 0.71
Compound (SMILES): CCN(c1ccccc1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: NJEXQWUNSWUTBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.51, ALogP 4.23, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCOCC2)cc1
InChIKey: MKRJQYUYJFUMJY-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 377.42, ALogP 0.9, HBA 8, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cn1
InChIKey: WLHDMWKSRSGJAG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.4, ALogP 0.19, HBA 7, HBD 1, PSA 118.03, QED 0.81
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1
InChIKey: SDBJDACTYYBVKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.41, ALogP 2.12, HBA 7, HBD 1, PSA 81.93, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIKey: HADFVSJIYXJLNP-MDZDMXLPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.74, ALogP 3.58, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(CCCC2CCN(S(=O)(=O)N(C)C)CC2)CC1
InChIKey: IJBNDZXTWBFYSE-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 424.63, ALogP 1.19, HBA 4, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NODDSPSERLHADX-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 503.57, ALogP 2.68, HBA 6, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIKey: LCFLWBKMPAEBNO-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 350.4, ALogP 4.21, HBA 6, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): NC(=O)c1ccsc1NC(=O)C1CC1
InChIKey: RUSGOABQFZHUSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 32790 nM (pChEMBL 4.480000019073486)
Descriptors: MW 210.26, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.79