lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1
InChIKey: JDEFSUBWDQRXML-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 404.49, ALogP 4.97, HBA 5, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: LRKKMAAVPZGDIY-SFHVURJKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.46, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: MXLUBPBQAYIBED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.96, ALogP 3.71, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIKey: DTXNEKROZDTYEE-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 421.52, ALogP 2.86, HBA 6, HBD 1, PSA 89.87, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2cccc(F)c2)c1=O
InChIKey: LAQBFQMTPBGOFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.38, ALogP 3.06, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCCc1ccc(Cl)cc1
InChIKey: BYGBPAPEOJNQJU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.42, ALogP 4.66, HBA 5, HBD 1, PSA 73.1, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Nc2cc3cc(OC)ccc3oc2=O)c1
InChIKey: ZPWHVRIIXNYHPC-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 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: RPEIFBYDMRNHNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.46, ALogP 2.47, HBA 9, HBD 1, PSA 113.93, QED 0.43
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21.Cl.Cl.O.O.O.O.O.O.O
InChIKey: DFAXGZYTCIFHEW-CZBOORPZSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.62, ALogP 4.64, HBA 6, HBD 2, PSA 63.19, QED 0.65
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)c1
InChIKey: HIFLRTXPVVDUDK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 5.36, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-HXUWFJFHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ccccc43)cc2)c1
InChIKey: NZLWUDNGVUEQKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.53, ALogP 5.07, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QNQZGEQPXVSUOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: VHFWONLJEUKNSJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.03, ALogP 5.57, HBA 7, HBD 3, PSA 113.44, QED 0.23
Compound (SMILES): O=S(=O)(NCCc1csc2nc(-c3ccccc3)nn12)c1ccc(Cl)s1
InChIKey: IAEUHWUNGQDKIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.96, ALogP 3.69, HBA 7, HBD 1, PSA 76.36, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1
InChIKey: VLQIXVUJCLVPFI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.91, ALogP 3.06, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCOc1ccccc1CNC(=O)CCn1cccn1
InChIKey: MQNRSGJBYQZHDG-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 273.34, ALogP 1.99, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCCCC2)Nc1ccc(F)c(Cl)c1
InChIKey: NMCGBJJDPYSIGI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.9, ALogP 4.94, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1C(F)(F)F
InChIKey: MHPFSGJOBWAAAW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.37, ALogP 5.12, HBA 4, HBD 1, PSA 64.24, QED 0.46
Compound (SMILES): CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2
InChIKey: MUJYMWVSOHEGCQ-GMAHTHKFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.51, ALogP 4.93, HBA 5, HBD 0, PSA 40.46, QED 0.63
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2sccc23)c1
InChIKey: LGZWMHWSTLSKKL-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 493.57, ALogP 4.13, HBA 10, HBD 1, PSA 107.71, QED 0.39
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1
InChIKey: ZWPAAVKQHWGWOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 1.64, HBA 7, HBD 1, PSA 110.6, QED 0.71
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: PKKAPOYMDAPHGD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.58, ALogP 3.43, HBA 7, HBD 1, PSA 67.17, QED 0.55
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C
InChIKey: CBQRSKMWUASQDA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.57, ALogP 2.81, HBA 7, HBD 2, PSA 118.28, QED 0.64
Compound (SMILES): CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: GTJCPILQGCYFQM-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 398.46, ALogP 3.54, HBA 5, HBD 3, PSA 127.36, QED 0.42
Compound (SMILES): CCCCCC(=O)c1cc(CC(C(=O)OC)C(=O)OC)cc2cc(OC)c(OC)cc12
InChIKey: VFVYFTSLVXYDBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.5, ALogP 4.12, HBA 7, HBD 0, PSA 88.13, QED 0.23
Compound (SMILES): Cc1cc2c(cc3c(SCC(=O)Nc4cccc(Cl)c4C)nnc(C)n32)o1
InChIKey: ADEOPIWYDQUJOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.89, ALogP 4.78, HBA 6, HBD 1, PSA 72.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NC2CCC(C)CC2)c2ccccc23)cc1
InChIKey: SEJIFKYUDVYXGJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.49, ALogP 5.24, HBA 5, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccccc4C)CC3)cc2CC1C
InChIKey: RVIHFMXCVRMPTC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.63, ALogP 4.02, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)Nc1cccc([N+](=O)[O-])c1
InChIKey: DWGCDUBCJUYVNI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.35, ALogP 3.28, HBA 7, HBD 1, PSA 111.16, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: COIGKRMQVNURRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.32, ALogP 4.61, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)cc1
InChIKey: ILHKQPNRXZKORX-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 374.48, ALogP 5.35, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): O=Cc1cccnc1SCc1ccccc1
InChIKey: UMBWHNVNGRJLHG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.3, ALogP 3.19, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1OC.O=C(O)C(=O)O
InChIKey: GYBWDZPQFOLZTD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.46, ALogP 3.83, HBA 5, HBD 2, PSA 55.41, QED 0.68
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: IIPNHNYLSPMLRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2CC1C
InChIKey: YHCKZJKTZNYRLN-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 487.6, ALogP 3.85, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc3c(c1)OCO3)CC2)Nc1ccc(F)c(F)c1
InChIKey: XCJUWUKFSSKAOL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.5, ALogP 3.07, HBA 7, HBD 2, PSA 96.55, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: MBIKTHQSXFBPRL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): CCN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(C)c1
InChIKey: SQFVSOWGXCOELS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.57, ALogP 4.13, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: CQODUNSPKYALJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.82, ALogP 4.35, HBA 7, HBD 0, PSA 93.69, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C
InChIKey: FMZZLUVHKAZAER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.44, ALogP 4.8, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: WVBYJIUDJYQGMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.51, ALogP 4.02, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIKey: VASUPCKMVCFTTK-KKBMKLACSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 673.76, ALogP 5.04, HBA 11, HBD 0, PSA 128.18, QED 0.05
Compound (SMILES): COc1ccc(CNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1
InChIKey: ATIHTZKGTIYKDM-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.43, ALogP 4.7, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: PSKSATYLWFPWSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.57, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: YVPJUHAYXXDOPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.25, ALogP 3.41, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)cc1
InChIKey: YUKOPQLLVVGDSM-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 426.52, ALogP 2.71, HBA 4, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(=O)c1cc(C)cc(C)c1
InChIKey: QGHUYHGOZVVEIF-JVCXMKTPSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.56, ALogP 3.36, HBA 8, HBD 0, PSA 104.26, QED 0.31
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
InChIKey: WNXWLPFVOMBTOR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 501.56, ALogP 3.98, HBA 6, HBD 1, PSA 81.39, QED 0.42
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIKey: VFQSKMGRKKELJV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.47, ALogP 3.21, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccccc3)nc(C(N)=O)c21
InChIKey: NWGHMBPFOXIYJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.37, ALogP 1.61, HBA 8, HBD 1, PSA 114.26, QED 0.57
Compound (SMILES): CC1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: VTVVZYNTKBQLAD-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.88, ALogP 2.24, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccccc1
InChIKey: ZFCSVJKNKWZTHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.24, ALogP 4.93, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)nc1n2CCOC1
InChIKey: OTIMXWQSZGPCKJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.83, ALogP 3.19, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CSc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIKey: ZDSXHBFCRSPLNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.68, ALogP 4.49, HBA 5, HBD 1, PSA 71.41, QED 0.48
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccccc2)cc1
InChIKey: KXLATOYLLNSXHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccccc2[nH]1
InChIKey: LVDVUODDJZSXRJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.29, ALogP 2.63, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: JUGSNMRURXIPBK-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.4, ALogP 1.77, HBA 7, HBD 0, PSA 65.06, QED 0.73
Compound (SMILES): C[C@@]12CCC(OC(=O)c3ccccc3)CC1CCc1ccccc12
InChIKey: WZTOFZUQULCBTG-OBFZPWGMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.43, ALogP 4.92, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1
InChIKey: FESXZBJLUYCWOL-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 370.41, ALogP 3.88, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)c(C)o2)cc1
InChIKey: IZGZWVVFFWOPDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.11, ALogP 5.74, HBA 5, HBD 0, PSA 52.82, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-ZVZYQTTQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: RWYPVKVSHDROGP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.56, ALogP 4, HBA 9, HBD 1, PSA 98.48, QED 0.46
Compound (SMILES): O=C(CCc1nc(O)c2c3c(sc2n1)CCCC3)NCC(=O)Nc1ccccc1Br
InChIKey: OORMLWIJOGQBKE-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 489.4, ALogP 3.73, HBA 6, HBD 3, PSA 104.21, QED 0.49
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4ccccc4F)CC3)c2c1
InChIKey: INKKNOXVHIRVSJ-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 353.4, ALogP 3.17, HBA 4, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cccc(OCc2cc(=O)n3cccc(C)c3n2)c1
InChIKey: HCASGLNFZLDXNN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccccc2n(C(C)C(=O)c2ccc(C)c(C)c2)c1=O
InChIKey: PJTVCKXDSJFZCT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.52, ALogP 5.08, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KEPSUTDQLPITDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.36, ALogP 3.35, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCCN(CC)CC)nc(C)nc21
InChIKey: OOUSSMDEUUJWTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 4.88, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2C)nc2cc(=O)[nH]n12
InChIKey: QOPJBSVCCNQNIX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 405.48, ALogP 3.43, HBA 6, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
InChIKey: RSWGJHLUYNHPMX-BWPNAZKDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1
InChIKey: MAGCEKODHPRBEH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.52, ALogP 4.88, HBA 4, HBD 1, PSA 56.67, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2s1
InChIKey: UTTFFDFRBMUFAV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 385.91 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.38, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): COc1ccccc1CCn1c(=O)cnc2cncnc21
InChIKey: RDYXUOMIVUWDEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 1.44, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1
InChIKey: UBWXUGDQUBIEIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.57, ALogP 5.67, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OCC)c1C
InChIKey: FFWBTHMASGILNB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.53, ALogP 5.29, HBA 7, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CC(C)(O)c1[nH]c2cc(F)ccc2c1C(C)(C)O
InChIKey: PPNPNUKMPQCJOG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 251.3, ALogP 2.76, HBA 2, HBD 3, PSA 56.25, QED 0.77
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)N(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: UIZJWKFSENSXRW-ZSAJISLYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(F)cc2)N2CCC(C)CC2)c1=O
InChIKey: PZCOMTAOICELNI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.48, ALogP 3.47, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CCCCN(CC)C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: WADNHCLQYQJJGM-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 383.52, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): COc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIKey: KMACGYJVKXHEGA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(C(=O)N(C)C)cc4)n3)c2c1
InChIKey: JNANJIVLQNCSHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.5, ALogP 3.99, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)c3c(NC(C)C)ncnc32)c1
InChIKey: RJOBUNCBDIAXFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.45, ALogP 5.22, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: SZDFXXWBBITKRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.59, ALogP 3.62, HBA 7, HBD 2, PSA 118.12, QED 0.51