lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3ccccc3c2=O)cc1
InChIKey: OCTGVIFLOBJTKW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.4, ALogP 4.63, HBA 5, HBD 0, PSA 57.53, QED 0.44
Compound (SMILES): CCN1c2ccccc2-n2cccc2C12CCN(C(=O)Nc1ccccc1Br)CC2
InChIKey: SXAYPACVDIMSDA-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 465.4, ALogP 5.6, HBA 3, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): CCOc1ccc(CCNC(=O)c2sc3ncccc3c2-n2c(C)ccc2C)cc1
InChIKey: DUVUVVJUWSRQFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.55, ALogP 5.08, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O
InChIKey: QPOFIDVRLWJICD-XDELLUAHSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: JVMFKASUWDGYBQ-NRFANRHFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.42, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1
InChIKey: XGPDWRRMVXJPEB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.82, ALogP 3.79, HBA 4, HBD 0, PSA 66.9, QED 0.69
Compound (SMILES): COCCNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: ZBPXPJFIQHROPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): CCCCNc1cc(NC2CCCCC2)c2c3c(onc13)-c1ccccc1C2=O
InChIKey: FDAJWPHVUOBKDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.5, ALogP 6, HBA 5, HBD 2, PSA 67.16, QED 0.4
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: YYYQMTPUOXKJKG-OYFFVJDUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 942.13, ALogP 0.65, HBA 11, HBD 13, PSA 327.78, QED 0.04
Compound (SMILES): Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)n3n2)c1
InChIKey: AOJWDPXXBZERDG-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 484.5, ALogP 4.45, HBA 6, HBD 1, PSA 76.36, QED 0.41
Compound (SMILES): COc1cc(/C=C\C(=O)N2CCCCC2=O)cc(OC)c1OC
InChIKey: HPXUNEGPCPQBQY-FPLPWBNLSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: XEGLPNHXIJWCLI-FYYLOGMGSA-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 508.35, ALogP 4.94, HBA 5, HBD 0, PSA 62.21, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c(Cl)c1
InChIKey: DLFFEYKFTCEUCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.03, ALogP 4.38, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)nc1
InChIKey: POBKRPLGWCHCRL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 21719 nM (pChEMBL 4.659999847412109)
Descriptors: MW 361.4, ALogP 3.55, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc2ccccn2n1
InChIKey: GQWZMVPSQXBYKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.32, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C1=O
InChIKey: HSIYQYAUFFRORW-LIPVWUDASA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.49, ALogP 0.3, HBA 9, HBD 3, PSA 142.03, QED 0.38
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccc(Cl)cc1
InChIKey: FLUOKSJCAYZPQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.34, ALogP 2.85, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: BYLWPVVZCIGZMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.02, ALogP 5.01, HBA 5, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC#N)n1
InChIKey: NLMHHIWUPDOLCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.3, ALogP 1.15, HBA 7, HBD 0, PSA 85.73, QED 0.72
Compound (SMILES): CCc1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIKey: LHCXHWDHFHFUBG-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 326.44, ALogP 4.64, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCCN2C
InChIKey: CDDPHAYXXAGPCP-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 387.51, ALogP 2.33, HBA 5, HBD 0, PSA 53.09, QED 0.81
Compound (SMILES): COc1ccc(C2Nc3ccccc3-c3cc(C)nn32)c(OC)c1
InChIKey: ZCJVPZOCWMEFCK-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 321.38, ALogP 3.85, HBA 5, HBD 1, PSA 48.31, QED 0.8
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1cc(=O)n2nc(CC)sc2n1
InChIKey: CRAXOPXDBXJSKA-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.59, ALogP 4.25, HBA 10, HBD 1, PSA 127.84, QED 0.24
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(cc12)CN(Cc1ccccc1)CC3
InChIKey: PKDJEGNHLXCHNX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.98, ALogP 5.34, HBA 5, HBD 2, PSA 71.25, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2noc3ccc(C)cc23)cc1
InChIKey: UDWWSGTZTLNFME-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 416.5, ALogP 3.49, HBA 5, HBD 2, PSA 104.54, QED 0.61
Compound (SMILES): Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3cc3c(Cl)cccc32)c(C)c1
InChIKey: DHEGNGFXIIGWDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.82, ALogP 3.46, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): Cc1ccc(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: LDOFNLLBWNLJJA-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 475.01, ALogP 6.74, HBA 5, HBD 0, PSA 51.96, QED 0.33
Compound (SMILES): O=C(CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(Cl)cc1
InChIKey: XZQZMAXKYWHVAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460, ALogP 4.18, HBA 4, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): Cc1cccc(OC(C)C(=O)Nc2nonc2-c2ccc(Br)cc2)c1C
InChIKey: FYJXEWQNFXNMBL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.28, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): O=C(NCC(c1cccs1)S(=O)(=O)c1cccs1)c1c(F)cccc1F
InChIKey: HQKVVPPORQNZCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 413.49, ALogP 4.03, HBA 5, HBD 1, PSA 63.24, QED 0.66
Compound (SMILES): Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: WTXQBPDLQVWOSH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.64, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: VCHLMSJQGGZZSF-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 493.65, ALogP 4.92, HBA 4, HBD 2, PSA 82.27, QED 0.27
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O
InChIKey: TYBWIAYKOGUPQK-CZIZESTLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.55, ALogP 2.08, HBA 8, HBD 1, PSA 102.97, QED 0.3
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c1
InChIKey: RWMRRQAWIJMGFG-BUHFOSPRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 4.57, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: RNHXRCQKNCLBGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 5.73, HBA 4, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2c(-c3ccccc3)csc2C(=O)OC)cc1
InChIKey: HQSLYRSPNQHXET-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 401.51, ALogP 4.56, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2cccs2)ccc1F
InChIKey: XHYLSVIVPRYJJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.97, ALogP 4.56, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccc(C)c4)o3)CC2)cc1
InChIKey: XXMNVLQWNYJDGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.5, ALogP 3.92, HBA 5, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccc(C(=O)N(C)C)cc2)ncn1
InChIKey: GVOQMGNOGYKSCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.43, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: LIBKLMPRTJGLKH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.88, ALogP 4.96, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: WDHLGTXJXNVQOL-AEYOOFOCSA-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 498.64, ALogP 2.01, HBA 8, HBD 2, PSA 120.03, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccc1)c1ccc(Cl)s1
InChIKey: BMLLTCSCUGDJQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.88, ALogP 6.37, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
InChIKey: OXQOEHFBIMXJJM-QEEYODRMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.84, ALogP 5.57, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIKey: QWTNSTDJHLWKFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503, ALogP 5.23, HBA 5, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: XTOKGKGJIVPASD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.71, ALogP 2.17, HBA 8, HBD 2, PSA 153.67, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)s2)cc1
InChIKey: DMCMCWLLZVKCNW-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 436.95, ALogP 3.57, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1
InChIKey: GYMXMCPYKBVVEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccc1Cl
InChIKey: RUDBLAZRGOGHNR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.31, ALogP 2.8, HBA 5, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3C)c2=O)OCCO4)cc1
InChIKey: UUFNCWWLOVCZLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.89, HBA 6, HBD 2, PSA 81.59, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1
InChIKey: GBDYHUYEHJPRCB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8020 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 439.5, ALogP 3.76, HBA 7, HBD 1, PSA 118.33, QED 0.46
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1
InChIKey: UEKGWWLQQHKTID-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 468.53, ALogP 3.96, HBA 6, HBD 1, PSA 94.17, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: VMMCAORGBUPHJO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.44, ALogP 3.47, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1Br
InChIKey: JNYVQLUPPGTDFP-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 414.69, ALogP 5.59, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: NBJHTHUPLJOXMP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.49, ALogP 3, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): CC1=CC(=O)C2=C(C)C[C@H](OC(=O)Cc3ccccc3)C3[C@H](OC(=O)[C@H]3C)C12
InChIKey: NNLJICJPZZZIFI-NQLACZTMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.44, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)NCCc1ccc(Cl)cc1
InChIKey: FATMDFLGFQDZQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.9, ALogP 4.6, HBA 4, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c(OC)c1
InChIKey: GFDCHLPYIZYVSJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.44, ALogP 2.08, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1.O
InChIKey: ICYQAMNVLLHURR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 2.35, HBA 5, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: PECYZRODJXBYSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1cccc([C@H](O)Cn2cc(-c3cccc(CON=C(C)C)c3)nn2)c1
InChIKey: BDCGKTYZTKBZKD-OAQYLSRUSA-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 380.45, ALogP 3.6, HBA 7, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccco1)Cc1ccco1
InChIKey: PYQPZDUOICTKTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 4.44, HBA 4, HBD 0, PSA 55.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1Cl
InChIKey: BIVSYVODYFFTCU-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 365.86, ALogP 5.45, HBA 1, HBD 2, PSA 48.13, QED 0.62
Compound (SMILES): COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: YNGKNPQSMZKYMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.54, ALogP 3.35, HBA 7, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIKey: VZFLLYUEIZUHFY-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  32077 nM (pChEMBL 4.49399995803833)
Descriptors: MW 491.64, ALogP 3.46, HBA 8, HBD 0, PSA 89.04, QED 0.41
Compound (SMILES): COc1cccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)c1
InChIKey: CLCXRQAJNSINLE-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 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CN(C)CC(=O)NC2CC2)c(C)n1Cc1ccccc1
InChIKey: QQOINLSDHLRTRB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 353.47, ALogP 2.55, HBA 4, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: QUKNEXFBWZTTOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 523.03, ALogP 5.8, HBA 6, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIKey: SCDGNIUQRMGMNS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.92, ALogP 3.04, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GOYZZSUWNVDFFG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.44, ALogP 2.95, HBA 8, HBD 0, PSA 102.92, QED 0.46
Compound (SMILES): O=C(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: UKQCJCWLKWRFFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.35, ALogP 4.7, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)COc2ccc3c(c2)CCC3)n1
InChIKey: AHBBMHCOLXOOLW-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 288.37, ALogP 2.96, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2ccccc12
InChIKey: JDXQCVLAOZDROK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.36, ALogP 3.72, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(COc1ccccc1-c1nc(-c2ccccc2)no1)Nc1cccc([N+](=O)[O-])c1
InChIKey: GSRVRAGYSACPQC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.39, ALogP 4.33, HBA 7, HBD 1, PSA 120.39, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: WAFAWBXZEOKJAN-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 407.9, ALogP 5.35, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC(C)CC(C)C3)o2)cc1
InChIKey: XCLOPRCEFNSYGO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.49, ALogP 3.38, HBA 5, HBD 0, PSA 76.82, QED 0.78
Compound (SMILES): CCNc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: FHBNYMNIQNLJAA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.29, ALogP 1.17, HBA 6, HBD 1, PSA 77.73, QED 0.84
Compound (SMILES): CN(C)C1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: NFXFEEJGBISLTD-ZROIWOOFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.45, ALogP 2.13, HBA 6, HBD 1, PSA 105.97, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)C(C(=O)NCc2ccco2)c2ccc(F)cc2)cc1
InChIKey: LKIIHNOCGNLCKV-HNENSFHCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 569.63, ALogP 6.14, HBA 5, HBD 2, PSA 100.88, QED 0.21
Compound (SMILES): CCOC(=O)C(C)NC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: HNXYTAOPLZCYMU-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 358.42, ALogP 2.73, HBA 5, HBD 2, PSA 88.26, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1
InChIKey: KLIFQLKWFWFJIZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.54, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(C(=O)OC)cc3)CC2)c1C
InChIKey: ZAPYZSDKDANQFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: IJSKBLMTOIOCGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.32, ALogP 4.82, HBA 5, HBD 1, PSA 81.54, QED 0.56
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c3c(n2)-c2cc(F)ccc2OC3)cc1
InChIKey: ZHKXFMFLDDWFBM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.38, ALogP 6.39, HBA 2, HBD 0, PSA 22.12, QED 0.4