lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=CO
InChIKey: BBKQBBVADMFVGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 1.87, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cc(C)cc(-n2ccn(CC(=O)c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: LEJAOQNCDOFDNM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.37, ALogP 2.64, HBA 5, HBD 0, PSA 61.07, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O
InChIKey: BMYJBBYLZXNRQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 3.54, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: MZCJUXLIDBJJRG-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 314.41, ALogP 4.15, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): O=C(O)CSc1ccccn1
InChIKey: IGJFLPNTKLFHMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 169.21, ALogP 1.26, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(NC(=S)NC(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: WXGALANWGKGYKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.44, ALogP 6.8, HBA 1, HBD 2, PSA 24.06, QED 0.33
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YGGAMXQJEBQTJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cn1
InChIKey: BKENCICALMNMDK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 3.84, HBA 6, HBD 1, PSA 72.82, QED 0.61
Compound (SMILES): CCNC(=O)COc1ccc(OCc2ccccc2)cc1
InChIKey: SBENZQSLRYKJEL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.34, ALogP 2.78, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): C=CCN=C([S-])/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1
InChIKey: OXFDAZDBXAHWBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.84, ALogP 3.64, HBA 3, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(CN3CCN(CC)CC3)ccc12
InChIKey: OWNGXKCAGUZTJJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 55820 nM (pChEMBL 4.25)
Descriptors: MW 405.52, ALogP 2.88, HBA 7, HBD 2, PSA 82.11, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1
InChIKey: UIYRVVZHZVHONZ-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 398.8, ALogP 5.3, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(S)=Nc3cccc(F)c3)CC2)cc1
InChIKey: QOOIFHXFXARKFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.45, ALogP 3.77, HBA 3, HBD 1, PSA 35.91, QED 0.39
Compound (SMILES): COc1ccc(OCc2cc(C(=O)O)c(C)o2)cc1
InChIKey: DEAUUAZEQGZVQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.26, ALogP 2.87, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KSOGBNJKDMJUNN-SNAWJCMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 2.6, HBA 6, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC(C)O1
InChIKey: FMMGDKQSWFYCPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.41, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(F)cc1
InChIKey: VXWFFSHBXYWOKG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.53, ALogP 3.07, HBA 7, HBD 0, PSA 102.65, QED 0.49
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1
InChIKey: MYAXSJJYGWTKEY-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 351.5, ALogP 3.35, HBA 5, HBD 2, PSA 66.89, QED 0.81
Compound (SMILES): COc1cc(OC)c(C(=O)OCCCOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIKey: UKTCOBDFRAIYTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.47, ALogP 3.14, HBA 10, HBD 0, PSA 107.98, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4cccc(Cl)c4)o3)c(=O)oc2c1
InChIKey: ALEOIMDPNFGSPP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.85, ALogP 5.01, HBA 6, HBD 0, PSA 72.37, QED 0.44
Compound (SMILES): CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O
InChIKey: UBNIWCQGNMPLDO-GONBZBRSSA-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 463.36, ALogP 6.42, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIKey: OOPQTTHZIVMBFO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.37, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCCCC1)C(c1ccccc1F)N(C)C2=O
InChIKey: MVMFYRVWXKOLJG-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 426.49, ALogP 3.77, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3ccc(Cl)cc3)c(C)c12
InChIKey: LENFWWPTASFVLK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.87, ALogP 3.97, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2cnn3c(O)c(Cl)c(C)nc23)c1
InChIKey: AAGSCEHOESIMBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.77, ALogP 2.34, HBA 6, HBD 2, PSA 88.75, QED 0.76
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIKey: LJUWXBYTTNAXDI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7060 nM (pChEMBL 5.151000022888184)
Descriptors: MW 333.39, ALogP 2.55, HBA 4, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1
InChIKey: ICGOQYFDVNRDCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.29, ALogP 2.59, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: NZSHQNUZJOFWFT-BOXUHVKZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.5, ALogP 1.97, HBA 6, HBD 2, PSA 99.43, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: MVWZXLWYIKIFTR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.46, ALogP 1.87, HBA 7, HBD 3, PSA 124.16, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: OFPKDHOKDBYJTD-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 3.32, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c(C)c1
InChIKey: ZEVJCWSINCAOKT-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 526.64, ALogP 3.95, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): N#C/C(=C\c1ccccc1F)c1nc2ccccc2c(=O)[nH]1
InChIKey: LRMOIRXGTBDLAD-FMIVXFBMSA-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 291.29, ALogP 3.13, HBA 3, HBD 1, PSA 69.54, QED 0.74
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)CC1
InChIKey: BOSPDWXHQBGMPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 561.48, ALogP 4.41, HBA 9, HBD 1, PSA 106.56, QED 0.27
Compound (SMILES): CCn1nnc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: BIXUMFPDQAIJQX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.25, ALogP 1.69, HBA 6, HBD 1, PSA 85.84, QED 0.77
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: DNSNXIZTHNIXQW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.76, ALogP 3.11, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2F)n(-c2ccccc2)n1
InChIKey: FPFSCMVGYWDXFD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 354.34, ALogP 3.41, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): N#CC(C#N)=Cc1ccc(N2CCCC2)cc1
InChIKey: NFYMRPGLBPFTAL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 2.72, HBA 3, HBD 0, PSA 50.82, QED 0.72
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)Nc1ccccc1OC
InChIKey: VOONJVZBLGYBBG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.56, ALogP 4.63, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): CCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NAHSWENSTJSBND-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.57, ALogP 3.17, HBA 7, HBD 2, PSA 114.08, QED 0.4
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1
InChIKey: LQQPPYRRHFIGNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.43, ALogP 3.51, HBA 5, HBD 0, PSA 62.72, QED 0.71
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3
InChIKey: RUNSHQDXGVRCJU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.74, ALogP 4.17, HBA 10, HBD 2, PSA 130.01, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: UBBUULGYIRFYFI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O
InChIKey: GFEGBLFACQQOER-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.8, ALogP 4.33, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)c2c(C)oc3nc(C)nc(N4CCOCC4)c23)cc1
InChIKey: BQQOZBCGFYVULM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 2.91, HBA 6, HBD 1, PSA 80.49, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)c1
InChIKey: LOWXQMFTVLJMAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.58, ALogP 5.52, HBA 3, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccncc1)CCC2
InChIKey: OFPWRVYWZKTXOG-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 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: DKLJNWKEMGZWLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.63, HBA 4, HBD 1, PSA 61.32, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1
InChIKey: HGDUCBSDLHUBHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.56, ALogP 3.32, HBA 5, HBD 1, PSA 78.41, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CSCc2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: NVHSLAMXAXVHLG-QHCPKHFHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.55, ALogP 4.89, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): OCC1(Cc2ccccc2)CCCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: FPKDPJDRSBHJTD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 361.49, ALogP 3.69, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: QZODUIYFMRQTJE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8090 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 325.37, ALogP 3.76, HBA 4, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1ccccc1
InChIKey: VWKDOEKIAWXRHQ-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 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(CO)NC(=O)c1ccccc1
InChIKey: OUAOJXXSNLOIFA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 2.42, HBA 9, HBD 3, PSA 122.03, QED 0.31
Compound (SMILES): CCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: YJBLVHHRKUGQSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.84, ALogP 3.26, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): Cl.O=C(CNCc1ccco1)Nc1ccccc1-n1cccc1
InChIKey: XTDUGLTWLDNJBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.34, ALogP 2.8, HBA 4, HBD 2, PSA 59.2, QED 0.73
Compound (SMILES): Cc1ccc(F)c(NC(=O)C2CCCCC2C(=O)O)c1
InChIKey: HTLOKPJDXKMQHC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.31, ALogP 2.96, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC1CCCCC1NC(=O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: VDEZSBFWHHBJNX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.91, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)c2ccccc2)c1
InChIKey: DKBVVHMNKFRXKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 5.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: LATSOZBAVVRALT-UTKZUKDTSA-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 446.34, ALogP 4.59, HBA 4, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CCN(C)C)c2ccccc12
InChIKey: PWCBAQSOVHUXHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 257.33, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cs2)cc1
InChIKey: BRIZFWLVGJSKAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 68.78, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1O)[nH]c1ccccc12
InChIKey: PPLNRTPNYCWODC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.78, ALogP 4.93, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): CCOc1ccccc1C(=O)NN1C(=O)CCC1=O
InChIKey: WHQVERBPSQUNMD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.26, ALogP 0.88, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1c(F)cccc1F
InChIKey: OOSXJRTZMCAXPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.34, ALogP 4.15, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2ncccc12
InChIKey: CPDVVJGPWFJQHZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.2, ALogP 4.72, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCC(C)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: NKOGXDAZZQGZFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.53, ALogP 2.89, HBA 6, HBD 1, PSA 72.8, QED 0.67
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1
InChIKey: JTBBTFZTBGTMMH-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 332.41, ALogP 1.21, HBA 7, HBD 1, PSA 103.07, QED 0.85
Compound (SMILES): O=C1CCCN1CN(C(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: JJTNIAPDVUSUFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.34, ALogP 3.05, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)NCCOP(=O)(O)O
InChIKey: BCSUWOZFWWBYSX-MDZDMXLPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.52, ALogP 5.25, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OC
InChIKey: XUPPKPTWQNOYFH-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 370.86, ALogP 3.01, HBA 5, HBD 2, PSA 90.65, QED 0.78
Compound (SMILES): N#Cc1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIKey: YLWJESJTNVLBCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.33, ALogP 2.43, HBA 6, HBD 0, PSA 84.98, QED 0.53
Compound (SMILES): O=C(O)Cc1nc[nH]c1C(=O)O
InChIKey: YYCWYISTCZGNPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 170.12, ALogP -0.27, HBA 3, HBD 3, PSA 103.28, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1
InChIKey: MQQFJMVHDJKHLK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.47, ALogP 4.03, HBA 5, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)cc1
InChIKey: GYNFKFFKXBADSN-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.62, ALogP 2.99, HBA 6, HBD 0, PSA 83.05, QED 0.54
Compound (SMILES): COCCCNc1ncnc2c1cnn2-c1ccc(F)cc1
InChIKey: YEVUOVAZRBNUTL-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.33, ALogP 2.4, HBA 6, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)nnn1Cc1cccc(Br)c1
InChIKey: WEEPCONICNMUGQ-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 386.25, ALogP 2.6, HBA 5, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1
InChIKey: CHLPBTYHUZCEQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.23, ALogP 1.75, HBA 5, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): C=CCNC(=O)C1CC1(c1ccc(C)cc1)c1ccc(C)cc1
InChIKey: IWMVOIOBRDCWPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.42, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1ccccc1C(F)(F)F
InChIKey: ZORYQLTVXZHBLL-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 329.3, ALogP 3.56, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=P(Cc1cccc[n+]1[O-])(c1ccccc1)c1ccccc1
InChIKey: FJBCXHIEFHPWSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.31, ALogP 2.83, HBA 2, HBD 0, PSA 44.01, QED 0.42
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIKey: AXPAGYSFHCEPOO-QINSGFPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.37, ALogP 3.65, HBA 7, HBD 2, PSA 103.44, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc21
InChIKey: HEIBPNXYUJMVPV-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.43, ALogP 2.87, HBA 5, HBD 1, PSA 109.62, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)sc2c1
InChIKey: FERXXNVCCUNKBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.53, ALogP 2.74, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1
InChIKey: PVEJQQFPPGWFLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.31, ALogP 2.97, HBA 6, HBD 2, PSA 85.25, QED 0.57
Compound (SMILES): COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: XKUAABXDJXLWEK-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 367.38, ALogP 0.87, HBA 8, HBD 2, PSA 129.92, QED 0.74
Compound (SMILES): C=CC(=O)OCC(CC)CCCC
InChIKey: GOXQRTZXKQZDDN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 184.28, ALogP 2.93, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COC(=O)Cn1c2ccccc2c2nc(C)sc21
InChIKey: KXUDHKIQZOTUBV-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 260.32, ALogP 2.73, HBA 5, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): Cc1ccc(N=C(S)Nn2cnnc2)c(C)c1
InChIKey: XDCCFDFYIBYJKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.33, ALogP 2.06, HBA 4, HBD 2, PSA 55.1, QED 0.48
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOC(=O)CC3C4CC5CC(C4)CC3C5)c2C)c(N)n1.Cl.[Cl-]
InChIKey: VMZPMWWLIQYAQU-UHFFFAOYSA-M
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 441.62, ALogP 3.62, HBA 6, HBD 1, PSA 81.98, QED 0.52