lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: HIJUBEMCQNYPQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.62, ALogP 4.84, HBA 5, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(C)C)cc3)cc12
InChIKey: DTXNNTFDILNQBK-NTEUORMPSA-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 429.56, ALogP 5.97, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3cc(C)ccc3C)CC1)cn2C
InChIKey: PTHYNGYEHVIFQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.66, ALogP 3.15, HBA 6, HBD 0, PSA 82.93, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl
InChIKey: RXEDZWBXRRUALL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476, ALogP 3.96, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCCO2
InChIKey: XITZPIXICJOKTF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha-LBD (182 to 447 amino acids) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.32, ALogP 2.59, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)C(c3ccco3)C2)cc1
InChIKey: WDXDKSFRJJUKND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.48, ALogP 3.68, HBA 8, HBD 1, PSA 134.23, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(Cc3ccccc3)S2(=O)=O)cc1
InChIKey: IOKHMOAUEFHPRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 2.09, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1
InChIKey: VWFMKJNHTSVPDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.54, ALogP 2.97, HBA 8, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: SYXJLDPXMUOMFN-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 458.56, ALogP 4.2, HBA 6, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12)c1ccccc1F
InChIKey: RZQSQKLUDDNWBZ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.48, ALogP 4.79, HBA 4, HBD 1, PSA 65.79, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)no1
InChIKey: HQOXSAYYIHEATI-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 399.43, ALogP 2.06, HBA 8, HBD 2, PSA 119.12, QED 0.48
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3ccc4cc[nH]c4c3)C2)cc1
InChIKey: BNRFOSOYGXLXJH-QGZVFWFLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.39, ALogP 4.71, HBA 2, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): Fc1ccc(Nc2nc(SCc3ccccc3Cl)nc3ccccc23)cc1
InChIKey: UDONNKVICKUSPV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.89, ALogP 6.46, HBA 4, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nccn1C
InChIKey: DCDVAJPQLDQGAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.38, ALogP 2.71, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccc(N(C)C)cc3)cc12
InChIKey: OGBDUOFXOQKFNV-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 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1
InChIKey: TYRMMZAVHFLIQF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2048.39 nM (pChEMBL 5.689000129699707)
Descriptors: MW 379.53, ALogP 1.93, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)c(OC)c1
InChIKey: UBQVOUXJOUBTHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.51, ALogP 4.52, HBA 7, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1cc2c(cc1NC(=O)COc1cc(C)ccc1C)oc1ccccc12
InChIKey: WLRKKCVLGNOBHA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.42, ALogP 5.23, HBA 4, HBD 1, PSA 60.7, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: GRYHDPVEPHMKGD-QHCPKHFHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCC(C)c4ccccc4)cc3nc2s1
InChIKey: SUIGYQDGVCVPMW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.57, ALogP 4.89, HBA 7, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1ccco1
InChIKey: VIYSTVSRXIOKRF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 266.37, ALogP 2.56, HBA 3, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CC1CCc2[nH]c3ccc(C(=O)NCC4CCCO4)cc3c2C1
InChIKey: ZNMNJFOICMRSPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.41, ALogP 3.2, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCC(C)C2
InChIKey: PGDGYRMWDRBIMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.61, ALogP 5.75, HBA 5, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1
InChIKey: XBZXBUHLKZKRGP-QHCPKHFHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.57, ALogP 3.67, HBA 6, HBD 2, PSA 74.16, QED 0.44
Compound (SMILES): COCCCNC(=O)C1CCN(c2nc3ccc(C)cc3[nH]2)CC1
InChIKey: KCTHWUXVPAECBK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.43, ALogP 2.24, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: ZDCBUMUYKBZQDN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.51, ALogP 4.81, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CCCCN(C(=O)CSc1c(C)c(C)cc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: GZCOJQQLBUFQPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.62, ALogP 3.69, HBA 6, HBD 2, PSA 101.19, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC
InChIKey: DOFIXFFWUIFCSK-VMPITWQZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.43, ALogP 2.35, HBA 7, HBD 1, PSA 92.32, QED 0.5
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCCn1ccnc1
InChIKey: RHOYAGCCGJHQBK-AIKCQAODSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 680.85, ALogP 5.27, HBA 7, HBD 2, PSA 125.7, QED 0.21
Compound (SMILES): CC(CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1ccccc1
InChIKey: RDFGCDZCTSTWPU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.88, ALogP 3.77, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: UPRBRUSBSZIOGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.48, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): NC1(C(=O)O)CC(C(=O)O)C1
InChIKey: GGMYWPBNZXRMME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC(C)NC(=O)Cn1ncn2c(cc3cc(F)ccc32)c1=O
InChIKey: PSMRXBDMHMPFTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.31, ALogP 1.31, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCC(C)C3)cc1
InChIKey: ZVOHQIVCWAAMJI-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 448.59, ALogP 5.71, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4ccccc4)nc4ccccc4n23)cc1
InChIKey: XTZQSZDRHRXPEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 4.38, HBA 7, HBD 0, PSA 70.53, QED 0.39
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(ccn4C)c3)CC2)c1
InChIKey: HUBUJJOZRYRZSV-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 458.54, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(OC)c1
InChIKey: UAHSANNYSWFKMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.93, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1
InChIKey: OZZRPCHVJAWFLG-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 357.5, ALogP 1.07, HBA 5, HBD 0, PSA 60.93, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cnc(N3CCCC3)nc2C)cc1
InChIKey: HFZBJFWPCREFMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.84, HBA 5, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1
InChIKey: NFEXQSRINCTHLG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.85, ALogP 2, HBA 6, HBD 3, PSA 130.35, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: RNBKTWAJCGOEAW-KRWDZBQOSA-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 401.44, ALogP 2.87, HBA 5, HBD 1, PSA 93.14, QED 0.85
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)NCc3ccccc3)c2=O)cc1
InChIKey: LZKBSKKYIDSMJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.54, ALogP 3.58, HBA 6, HBD 1, PSA 78.03, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(N(C)C3CCCCC3)s2)c1C
InChIKey: VKNKQMAOHDFRPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.5, ALogP 4.57, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3cnn(-c4cccc(Cl)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: AQRNZUFKGRWNIE-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 635.25, ALogP 6.2, HBA 7, HBD 1, PSA 82.94, QED 0.3
Compound (SMILES): CCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1
InChIKey: OYOXEIQSBJFVIA-ANYFNZRUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.72, ALogP 3.15, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(C(N)=O)c(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
InChIKey: OEUJEOGYTPZZRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.52, HBA 5, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccc(C)o3)c3ccc(C)cc32)cc1
InChIKey: LLDBRXDQJXOQNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.49, ALogP 5.2, HBA 4, HBD 2, PSA 67.4, QED 0.45
Compound (SMILES): CCc1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
InChIKey: BFFSBEFKRSQQEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.81, ALogP 3.5, HBA 5, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)NCCc1ccccc1
InChIKey: UEPDTDNZPIAYTE-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 443.57, ALogP 4.68, HBA 5, HBD 1, PSA 64.11, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc21
InChIKey: PJXYYRNJQSIYOW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.49, ALogP 5.34, HBA 7, HBD 2, PSA 111.43, QED 0.24
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCC(O)CC3)ccc2o1
InChIKey: FEWKPFSYYXLOPG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.37, ALogP 2.77, HBA 4, HBD 1, PSA 66.57, QED 0.94
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc(OC)c1
InChIKey: AMRLAXFJCULSEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.53, ALogP 3.68, HBA 9, HBD 1, PSA 104.7, QED 0.37
Compound (SMILES): COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(Cc3cccc(C)c3)c2=O)c1
InChIKey: XBNKYKQFEJSELA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.56, ALogP 3.59, HBA 7, HBD 0, PSA 73.54, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1
InChIKey: ROOQRJZSCJIODV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.87, ALogP 5.2, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1
InChIKey: WAACTTLURAIWHO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.5, ALogP 2.35, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(CC)cc4)c32)cc1
InChIKey: ZCOCRSYADKVFFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.54, ALogP 4.4, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: CIWRASIHITVLRY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.58, ALogP 2.19, HBA 7, HBD 0, PSA 102.45, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: GJVKWHDALGJRLJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.34, ALogP 1.51, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@@H]3C1=C(C(=O)N1C(=O)O/C(=N\CC4CC4)[C@]31C)[C@@H]2C
InChIKey: BZWBEGOSCKUGFQ-BFQLWNAOSA-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 536.59, ALogP 1.37, HBA 8, HBD 0, PSA 133.73, QED 0.5
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc(OC)c1OC
InChIKey: SIAXOKUZWDYKDC-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 452.89, ALogP 3.88, HBA 7, HBD 0, PSA 71.69, QED 0.44
Compound (SMILES): CCC(Oc1ccccc1F)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: PWHPUCDIBIDUEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N1Cc3ccccc3NC1=O)C2.Cl
InChIKey: FDERDDSQHZRNGC-MGMJSKNASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 2.8, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccccc1CNC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ROKKMDPGBMXTIE-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 526.58, ALogP 5.2, HBA 6, HBD 1, PSA 85.69, QED 0.48
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-XDPPYWQRSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C
InChIKey: XBGSTHPTALDDQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 4.42, HBA 5, HBD 0, PSA 56.49, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(Cl)cc3)c(S(=O)(=O)CC(=O)Nc3ccccc3)n2)cc1
InChIKey: WTQPWXWFWPZSND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.96, ALogP 4.91, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c1
InChIKey: GZSPWIMQJWPPIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.62, ALogP 5.96, HBA 5, HBD 2, PSA 57.26, QED 0.24
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3ccc(C)c(F)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: ZVVCMERRRATDPI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 506.62, ALogP 6.3, HBA 5, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: DBJCSQLRGXTEIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.54, ALogP 1.77, HBA 6, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCC(CN2CCc3ccccc3C2)CC1
InChIKey: MPHPQIYWMBXTST-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.95, ALogP 4.65, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCCC(C(=O)Nc3ccccc3Br)C2)s1
InChIKey: RRLOLVFWQFULBU-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 460.4, ALogP 4.56, HBA 6, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(CC(=O)NCCc3ccccc3)C(=O)CC2)cc1
InChIKey: NCEJRUZELJYBHC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 365.43, ALogP 2.38, HBA 4, HBD 1, PSA 71, QED 0.82
Compound (SMILES): CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
InChIKey: UPUDVKWQBVIKBG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.5, ALogP 5.42, HBA 5, HBD 0, PSA 49.81, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIKey: QLIDTRAFABUXQI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.26, ALogP 2.97, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: QNXLJZSAEVPYCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.39, ALogP 1.14, HBA 6, HBD 0, PSA 113.72, QED 0.58
Compound (SMILES): COc1ccc(Oc2ncnc3c2oc2ccccc23)cc1
InChIKey: CFQPNLNPJOYJHE-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 292.29, ALogP 4.18, HBA 5, HBD 0, PSA 57.38, QED 0.57
Compound (SMILES): Fc1ccc(Nc2nc3ccccc3c3nncn23)c(Cl)c1
InChIKey: FZODMEASGZEMOP-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 313.72, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(C)c(C)c2)cc1
InChIKey: ZYQZVMUYUZGHAK-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 363.46, ALogP 4.81, HBA 3, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): Cc1c(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: JUZNJLMPVMZQFK-FXMQYSIJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.48, ALogP 3.69, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIKey: NQZBBEYYNFBWDB-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 460.57, ALogP 6.2, HBA 3, HBD 1, PSA 49.41, QED 0.5