lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(CC(C)C)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: HJTYKSOEELGIMP-CCEZHUSRSA-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 432.61, ALogP 5.51, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C(C)CCCN(CC)CC
InChIKey: QMQZMVVEUJQTFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.62, ALogP 5.7, HBA 6, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: NNPIIUSCCIWRAP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 2.49, HBA 8, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccs2)nc1SCc1c(F)cccc1Cl
InChIKey: URJMXLYGJGEAIO-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 360.87, ALogP 5.77, HBA 4, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIKey: ZPUBLXGCSWXWQK-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 486.52, ALogP 5.39, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)Nc4cccc(F)c4)cc23)cc1OC
InChIKey: ZSNOPNQJFNEGDV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 4.71, HBA 6, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: FIWJUVWREUNYBG-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 465.39, ALogP 6.3, HBA 6, HBD 1, PSA 90.39, QED 0.33
Compound (SMILES): Cc1cc(C(=O)NNC(=O)/C=C/c2ccco2)c(C)o1
InChIKey: DGRXMBJULXKUIL-AATRIKPKSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 1.96, HBA 4, HBD 2, PSA 84.48, QED 0.66
Compound (SMILES): Cc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: LSSYTBXJXRETRC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 3.68, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1
InChIKey: HXZKIRYBNVKJOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.48, ALogP 4.92, HBA 5, HBD 0, PSA 55.32, QED 0.38
Compound (SMILES): COCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
InChIKey: WTVARZMLOKTSQI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.33, ALogP -0.76, HBA 8, HBD 1, PSA 85.17, QED 0.79
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: YKNPPNZBHNKTMT-LICLKQGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 6.7, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: RPSKHSAEVYEMDA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: MKJFKJDTRIGKQS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.48, ALogP 3.77, HBA 8, HBD 1, PSA 86.86, QED 0.46
Compound (SMILES): CCN1CCN(C(c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: LNGFFJDPZYEZGH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.54, ALogP 3.54, HBA 6, HBD 1, PSA 61.85, QED 0.66
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: LLXLGZUNIJLENK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.57, ALogP 5.57, HBA 3, HBD 1, PSA 43.26, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(OC)cc1
InChIKey: MYXKTVQYIAEJKZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 534.64, ALogP 3.71, HBA 8, HBD 1, PSA 102.64, QED 0.35
Compound (SMILES): COc1ccc(CNc2oc(/C=C/c3cccc(OC)c3)nc2C#N)cc1
InChIKey: VXIOONJPZNEYKW-DHZHZOJOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.4, ALogP 4.35, HBA 6, HBD 1, PSA 80.31, QED 0.67
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: MWWWJJDETVHYHX-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 412.42, ALogP 6.05, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: JCFFHEXIBWRWDE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.56, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)Nc3cccc(F)c3)CC2)CC1
InChIKey: IGRHLAOWJLZOQV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.41, ALogP 3.3, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: XIULBDRBCOHIPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.88, ALogP 3.93, HBA 6, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: QONJXXDWFLWCPY-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.33, ALogP 1.84, HBA 3, HBD 0, PSA 36.69, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)c2ccccc2)[C@]2(C)C[C@H]2C2CCCCC2)cc1
InChIKey: ZKEQJRJSPBCJTL-GINXKRCJSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.54, ALogP 5.55, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: XHVDQIFJFYDBLF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.55, ALogP 3.75, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: BWCSBZZQPYAWEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.63, ALogP 5.46, HBA 4, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: KHCWNHZQDRAUQW-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 402.88, ALogP 4.62, HBA 5, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIKey: VAVJWDOWMXYQFM-HAAFXLEYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.43, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: WSUIQCHCZDRMAB-HCUGZAAXSA-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 = 8409 nM (pChEMBL 5.079999923706055)
Descriptors: MW 700.81, ALogP 5.62, HBA 10, HBD 3, PSA 114.44, QED 0.19
Compound (SMILES): Cc1cc2c(nc1C)CCCCN2C[C@H](C)O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12
InChIKey: XAJOVYWRMNZYRH-CSOSROCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 560.66, ALogP 2.12, HBA 11, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: FLSWTLDSOZMTGJ-FIWYADDFSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 618.68, ALogP 3.5, HBA 12, HBD 1, PSA 149.44, QED 0.07
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: WLLLRBADZZPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.47, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(C[S+]([O-])c2cccc(Cl)c2)o1
InChIKey: WRMVPGNEAJZJMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.91, ALogP 4.69, HBA 3, HBD 1, PSA 65.3, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4cccc(-c5ccccc5)c4)C3)C2)cc1
InChIKey: BKQNZGQXNHCRGS-NDEPHWFRSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.56, ALogP 5.49, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DUPVGFMKXACAET-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  27200 nM (pChEMBL 4.565000057220459)
Descriptors: MW 377.32, ALogP 4.95, HBA 3, HBD 1, PSA 28.4, QED 0.7
Compound (SMILES): CSc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)n1
InChIKey: LJZZWKXEJDMUQI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.39, ALogP 4.75, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: MFMVRCSUULMKBN-UNFHRBEUSA-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 645.71, ALogP 4.15, HBA 9, HBD 1, PSA 150.91, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)NCCc2csc(-c3cccc(C)c3)n2)cc1
InChIKey: SBGVIEQXDFJXAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.49, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(O)cc2)cc1
InChIKey: LMKYKMDTSRVCDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.43, ALogP 4.3, HBA 6, HBD 2, PSA 108.66, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)cc1
InChIKey: HULAKMDYIZWHRA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCn1cc2nc(SCc3cccc(C)c3)n(CCc3ccccc3)c(=O)c2n1
InChIKey: GUOHQVPYHYXSNX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.54, ALogP 4.46, HBA 6, HBD 0, PSA 52.71, QED 0.34
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1
InChIKey: PDBWFFQAFFNJJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.55, ALogP 5.35, HBA 5, HBD 2, PSA 79.78, QED 0.27
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: NCODOJIJRGZQRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 3.47, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LLAMMEOPJZSJEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP 3.35, HBA 8, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O
InChIKey: CAYGYVYWRIHZCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(OC)cc2)cc1
InChIKey: BHDSPQUFYFGJSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.53, ALogP 5.37, HBA 4, HBD 2, PSA 75.82, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: IOKKFXGZSYTRQV-WDZFZDKYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.3, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1
InChIKey: WSKQKKRORPVARW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.18, HBA 4, HBD 2, PSA 99.34, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)cc1
InChIKey: AGAJFVKVCQAUPH-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 399.41, ALogP 3.57, HBA 8, HBD 0, PSA 102.92, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIKey: NMHMVZJUGHQUOC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.51, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: UGSWKZBROWPQHB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.4, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): C=CCOCC/C=C1/c2ccccc2C(OC)C1C
InChIKey: XNZDUOBXSCICTB-GXDHUFHOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.36, ALogP 4, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccc(F)cc3)C(=O)C2)cc1C
InChIKey: KDXDUEADYJAATK-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 429.5, ALogP 4.62, HBA 3, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MJQKHCWYHYTJAR-TZHCILSOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 683.8, ALogP 4.88, HBA 7, HBD 0, PSA 105.99, QED 0.25
Compound (SMILES): OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5
InChIKey: XGVJWXAYKUHDOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 0.75, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: VDUYGOUTHMQIGF-HQAKYAJTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.51, ALogP 1.45, HBA 8, HBD 2, PSA 117.89, QED 0.28
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIKey: IISOKTDXXMZVBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.53, ALogP 4.72, HBA 7, HBD 1, PSA 81.81, QED 0.29
Compound (SMILES): c1nc(NCCc2c[nH]cn2)c2nc[nH]c2n1
InChIKey: SOTQBOWAIHEECH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.25, ALogP 0.73, HBA 5, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: LSPPYJQRFHUMCK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.91, ALogP 2.91, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: BVJPLVLWUQNRAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 3.4, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: XKWCTPCDMGHMSE-ACCUITESSA-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 450.58, ALogP 4.65, HBA 6, HBD 1, PSA 63.93, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIKey: JUUUPECORDQKJR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 5.14, HBA 5, HBD 1, PSA 64.11, QED 0.5
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(Cl)c1
InChIKey: UEEDRULRMFCDEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.93, ALogP 3.59, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSCc3nc(-c4ccccc4Cl)oc3C)CC2)cc1
InChIKey: GAPKLYOJUPCVEH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.01, ALogP 4.89, HBA 6, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
InChIKey: KTUXFHGUHYRDNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: GEGYNJAAQXQICI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.47, ALogP 2.09, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): NC(=O)CCCCn1ccc(/N=C(\N)NCC(F)(F)F)n1
InChIKey: ALCSGJCIESECFD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.29, ALogP 0.64, HBA 4, HBD 3, PSA 111.32, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1
InChIKey: AEDWSBQYXQHWHA-FMIVXFBMSA-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 336.35, ALogP 3.84, HBA 6, HBD 0, PSA 74.45, QED 0.52
Compound (SMILES): CC(=O)[C@@H]1[C@H]2[C@@H](C(=O)[C@H]3OC[C@H]2O3)[C@@H]2C=Cc3ccccc3N12
InChIKey: JMYRQFURESEJJS-DCXPXDSUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.34, ALogP 1.42, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): C[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AABYLPRACHMDSN-DDKMDXNESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 4.84, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccccc2F)nc2cccc(C)n12
InChIKey: GJLCPSMZYMSUAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 5.81, HBA 3, HBD 1, PSA 29.33, QED 0.51
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(C(C)(C)CC(C)(C)C)cc(Cc3cc(C(C)(C)CC(C)(C)C)ccc3OCOCCOCCO)c2OCOCCOCCO)c1
InChIKey: ZLWMZCWKIALKPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 997.4, ALogP 11.09, HBA 12, HBD 3, PSA 143.76, QED 0.04
Compound (SMILES): Nc1scc2c(C(=O)NCc3ccccc3)nn(-c3ccccc3)c(=O)c12
InChIKey: PUVSNLLTBJYSQL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.44, ALogP 2.96, HBA 6, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2C1c1cccc(Br)c1
InChIKey: ILTLWDJVOGTGQM-VVQGNWGYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.54, ALogP 5.34, HBA 4, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-YJIDEWGGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl.Cl
InChIKey: HZVCEQMJXMUXJF-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1cccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: DMVGSBQBKIHEAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.58, ALogP 5.5, HBA 4, HBD 1, PSA 62.54, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1O
InChIKey: SAJJRDVBOOACPT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.48, ALogP 1.92, HBA 6, HBD 1, PSA 79.31, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: JCTMVLMTEATXTB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): Cc1cc([C@](C)(N)C(=O)O)ccc1P(=O)(O)O
InChIKey: LLEOLNUKLKCAFG-JTQLQIEISA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 259.2, ALogP 0.06, HBA 3, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1
InChIKey: LVJPFWSEGMGTSB-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 483.63, ALogP 4.06, HBA 6, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MQNNNZGEMDJYCT-KWIQQJCOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 565.62, ALogP 4.35, HBA 10, HBD 0, PSA 111.11, QED 0.16
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: IFFKGACIWGLILD-AWEZNQCLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.42, ALogP 3.64, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: QRPGFZQAAYODPV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.93, ALogP 4.63, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CC12C=C(/C=C/c3ccc(Br)cc3)C(C)(C1)C(c1ccc(Br)cc1)CC2=O
InChIKey: GDQGTPVZVADRGG-FPYGCLRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.25, ALogP 7.32, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)C[C@H]4O[C@]432)C1(C)C
InChIKey: NZLGSHIHKTYCHX-FLEHIZEASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 556.7, ALogP 5.58, HBA 8, HBD 0, PSA 104.57, QED 0.27
Compound (SMILES): Cl.N=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]12
InChIKey: KZOWNALBTMILAP-ZLJGZGNCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3[N+](=O)[O-])c12
InChIKey: XFUJVOPRWUGGLT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: WDBRRALHYKEUMH-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 529.37, ALogP 4.72, HBA 7, HBD 0, PSA 106.78, QED 0.34
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccccc1
InChIKey: SNBIQFKLMUZFBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.57, ALogP 5.23, HBA 5, HBD 1, PSA 62.3, QED 0.43