lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIKey: IMNDTCMHZAAKAX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.92, ALogP 4.66, HBA 5, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1
InChIKey: ITIATIJEYFMHCY-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 409.48, ALogP 4.9, HBA 4, HBD 0, PSA 46.09, QED 0.53
Compound (SMILES): S=C1NCN2CCN(CC2)CNC(=S)C(=S)NCN2CCN(CC2)CNC1=S
InChIKey: SZXOAAPVXFAACH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.72, ALogP -1.27, HBA 8, HBD 4, PSA 61.08, QED 0.33
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: FPFXAMSVJDTHQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 2.65, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChIKey: CCXUALFOLDVCQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.54, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N=Nc1c(O)[nH]c2ccccc12
InChIKey: HCHLRGQSYJIQHE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.32, ALogP 3.75, HBA 5, HBD 2, PSA 95.11, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: JRKZFRRAYVKIKE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.45, ALogP 0.92, HBA 5, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIKey: VNAHEMQVRWXNIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.43, ALogP 4.32, HBA 8, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1
InChIKey: DTWOIEBOUFDVOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.51, ALogP 4.79, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): COC(=O)Cc1cc(O)n2nc(SC)nc2n1
InChIKey: HHJYPQNGYJCVFL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.27, ALogP 0.27, HBA 8, HBD 1, PSA 89.61, QED 0.62
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1F
InChIKey: HHQQTXSTVHPPJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.87, ALogP 4.05, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YLLJOOVVIFCYNE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.33, ALogP 0.82, HBA 6, HBD 3, PSA 148.4, QED 0.43
Compound (SMILES): COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl
InChIKey: NZJKEVWTYMOYOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.23, ALogP 4.36, HBA 4, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)o2)cc1
InChIKey: IDKKWPSPOIKVJB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.94, ALogP 5.45, HBA 6, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NCc2ccco2)C(C)C)cc1
InChIKey: YARUPLLRZRBPCJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.51, ALogP 3.61, HBA 5, HBD 3, PSA 109.67, QED 0.46
Compound (SMILES): Clc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: OBCRNWBXIJBTFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC(C)(CO)Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: SWEXCADKQNUPTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 1.25, HBA 7, HBD 2, PSA 77.41, QED 0.85
Compound (SMILES): NC=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIKey: XPYMAWRYKVSVRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 307.31, ALogP 2.03, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: IEYDGXMDZLYIMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.49, ALogP 3.01, HBA 3, HBD 0, PSA 57.69, QED 0.51
Compound (SMILES): Cn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: MYGPPVMKOODRGU-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 374.44, ALogP 2.22, HBA 5, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): CN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1
InChIKey: MSPDKYOAGHWTOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.53, ALogP 2.23, HBA 4, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YOAVCFSGOGJDHZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 14345 nM (pChEMBL 4.840000152587891)
Descriptors: MW 418.79, ALogP 1.78, HBA 7, HBD 0, PSA 123.89, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1
InChIKey: XDDJZSAWXWLKSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.88, HBA 5, HBD 1, PSA 71.08, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: DEMPMAQHAOCKOK-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.53, ALogP 4.37, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccccc2o1
InChIKey: PXXKUMAFAKTNRF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.28, ALogP 3.36, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CN1CC2([N+](=O)[O-])CC=C(Cl)C([N+](=O)[O-])(C1)C2
InChIKey: BMBIGPHAIRCTCY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.67, ALogP 0.88, HBA 5, HBD 0, PSA 89.52, QED 0.54
Compound (SMILES): CC(C)CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1
InChIKey: HDWRFWKWYDTKQN-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 445.93, ALogP -0.24, HBA 9, HBD 0, PSA 116.27, QED 0.59
Compound (SMILES): CC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIKey: HGMWESLGGRFTIA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.36, ALogP 2.61, HBA 9, HBD 1, PSA 120.39, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)c1ncn(CCC3=CCCCC3)c(=O)c1n2C
InChIKey: MMNNGDAQHWQLNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 4.09, HBA 4, HBD 0, PSA 39.82, QED 0.68
Compound (SMILES): COc1cc(-c2nn3c(-c4cccnc4)nnc3s2)cc(OC)c1OC
InChIKey: CBUYMBMOSJRBRH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)C(c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: MRYSMNMQADFVAW-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 386.45, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIKey: JVMNEFSNGCZNIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.59, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2
InChIKey: AFXWVUPIRLLDSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.47, ALogP 2.76, HBA 7, HBD 2, PSA 126.49, QED 0.76
Compound (SMILES): Cn1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: KLUKPJBRNFUUJI-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 456.96, ALogP 2.99, HBA 6, HBD 0, PSA 75.51, QED 0.59
Compound (SMILES): N#C/C(=C(\O)C(=O)O)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: ZYQBEJQFCQZLMX-VHEBQXMUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.33, ALogP 4.38, HBA 3, HBD 2, PSA 81.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: OHHSHJDSWCORSG-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 478.64, ALogP 3.89, HBA 7, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=NCCN2CCOCC2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: UVPVOVWIBCZDPK-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 428.51, ALogP 2.35, HBA 7, HBD 1, PSA 92.08, QED 0.14
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
InChIKey: UXTPYWHBYXVNBP-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 373.87, ALogP 4.54, HBA 5, HBD 0, PSA 59.23, QED 0.59
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: YNEQGXWLMHMVCX-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 444.33, ALogP 4.7, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: CNGACCZHVNABHX-WZJDMNOTSA-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 548.64, ALogP 4.48, HBA 7, HBD 0, PSA 108.82, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(C)=O)c1
InChIKey: XXOCKOBQSMYTBC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.23, ALogP 2.84, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Br)c1
InChIKey: KDXLHHOQZQKFCO-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 377.26, ALogP 4.11, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: HQDGNVKTFFISSL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 566.4, ALogP 4.5, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
InChIKey: SZERRDGDXCSUQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.39, ALogP 2.71, HBA 6, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): C=CCNC(=O)C(=O)NCCOc1ccccc1Cl
InChIKey: IAMMBVZVWGDGGY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.73, ALogP 1.14, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)OCC(=O)NCc1cccs1
InChIKey: VSQZFHPXPTUCMM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.36, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c(C)c1
InChIKey: PKGWQXLQSZFYIV-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 367.45, ALogP 2.6, HBA 6, HBD 1, PSA 71.64, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1
InChIKey: JKWXLKKCMBMDDN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.38, ALogP 1.83, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCN1CN=C(S)N(c2ccc(C)cc2C)C1
InChIKey: BPACRRXGBCUIOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.41, ALogP 3.04, HBA 3, HBD 1, PSA 18.84, QED 0.85
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIKey: REONAWLRUKUCKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.42, ALogP 4.67, HBA 8, HBD 1, PSA 142.43, QED 0.36
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OPZXUEIGPNYNBQ-IBGZPJMESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): CCn1c(S)nnc1-c1c(Cl)c(C)nn1C
InChIKey: SLVVIFARDRUWFW-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 257.75, ALogP 1.95, HBA 6, HBD 1, PSA 48.53, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: BLAQGYLIBSWPAQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.5, ALogP 2.48, HBA 7, HBD 2, PSA 112.49, QED 0.64
Compound (SMILES): CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIKey: BKKZGGQQCKKDSV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.42, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CN(Cc1ccco1)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O
InChIKey: GJXZPITVJWGLGS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.51, ALogP 3.38, HBA 8, HBD 2, PSA 131.2, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc(O)c12
InChIKey: GLBBHNYUEXCYJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.58, ALogP 4.58, HBA 3, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIKey: BNOAXRSZMIMRTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.69, HBA 4, HBD 0, PSA 56.51, QED 0.8
Compound (SMILES): Cc1cccc(NC(=N)Nc2nc(C)cc(O)n2)c1
InChIKey: GLAHTOFLDQJCPY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.3, ALogP 2.26, HBA 4, HBD 4, PSA 93.92, QED 0.49
Compound (SMILES): COCCNC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: PBKPJRHPNGIXLQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.25, ALogP 3.44, HBA 4, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): Nc1ccc(CSc2ccc(Cl)cc2)cc1
InChIKey: GLWJXRWRWISHMX-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 249.77, ALogP 4.21, HBA 2, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccccc1F
InChIKey: CIOHTZNCGIJAQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.34, ALogP 3.99, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: JNPKFOCGFMLGCO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.43, ALogP 1.15, HBA 9, HBD 1, PSA 125.3, QED 0.66
Compound (SMILES): CNC(C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1
InChIKey: TWNFFRIBVAWQDI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.42, ALogP 3.38, HBA 4, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccccc1C(N)=O
InChIKey: YSOVETZXAKQVLL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 1.07, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ncnn1-c1sc2c(c1C#N)CCCCC2
InChIKey: UEAIXKRZTDFWQQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.45, ALogP 4.44, HBA 5, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc2c(c(=O)o1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: PJDTZFALUHHEAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.31, ALogP 2.23, HBA 6, HBD 1, PSA 89.25, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: BAXHYFZJRKMLIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 410.43, ALogP 3.04, HBA 5, HBD 2, PSA 121.65, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1Cl
InChIKey: MBSMTLLGHUJRQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.9, ALogP 4.6, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(CSCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: GYVQRMUZKSQRHW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.37, ALogP 3.51, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOc1ncccc1C(=O)Nc1nnc(C2CC2)s1
InChIKey: CJZDTHNYJFEZNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.35, ALogP 2.46, HBA 6, HBD 1, PSA 77, QED 0.91
Compound (SMILES): COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2cccnc2)c1
InChIKey: QSPFVHPDHAYZMA-KPKJPENVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.3, ALogP 2.34, HBA 5, HBD 2, PSA 95.24, QED 0.67
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1
InChIKey: NKTZTQXAXSFVDT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.27, ALogP 3.91, HBA 8, HBD 0, PSA 95.43, QED 0.34
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)NCc1cccs1
InChIKey: LMEDZAPJEULJCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.4, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: DJLUTUWHBHBNFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.84, ALogP 3.56, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): COCCCNC(=O)CCc1ccccc1
InChIKey: CQNFRFCZGUDWRM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.3, ALogP 1.77, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1
InChIKey: CHUBMNMRGAUHOR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.78, ALogP 4.86, HBA 3, HBD 0, PSA 49.31, QED 0.39
Compound (SMILES): Cc1c2c(nc3ccccc13)-c1cccc(=O)n1C2
InChIKey: ZMTCYAIQIWKGIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.29, ALogP 2.73, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: JACSNWHNOWBYNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.52, ALogP 4.36, HBA 3, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F
InChIKey: RDHJRGFSSVSWRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.45, ALogP 3.14, HBA 6, HBD 3, PSA 110.52, QED 0.33
Compound (SMILES): Cc1cc(OCCCCOc2ccc(C#N)cc2)ccc1[N+](=O)[O-]
InChIKey: YAARDHUAQHWZFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 4.01, HBA 5, HBD 0, PSA 85.39, QED 0.42
Compound (SMILES): Cc1ccccc1-c1noc(C(C)NC(=O)c2ccco2)n1
InChIKey: QPUGSPRDWHCINX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCCCC2)cc1C
InChIKey: SSMDGPGYHXIUGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.41, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/C(=O)O
InChIKey: GMNCTMJKDGTIJZ-SNAWJCMRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.21, ALogP 1.18, HBA 5, HBD 2, PSA 118.77, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIKey: CFBPXYBBEPZISZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.43, ALogP 4.02, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc([As](=O)(O)O)cc2)ccc1[As](=O)(O)O
InChIKey: IYUVWRYTUIZXSW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.06
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NQTQHCVFYOAGHR-UWRKFWHCSA-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 491.55, ALogP 6.61, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)NCC(F)(F)F)n1
InChIKey: DZDVKXBKFDRAIM-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 233.19, ALogP 2.07, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QKTJLQPSNJEMRD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.39, ALogP 4.68, HBA 6, HBD 0, PSA 64.95, QED 0.49