lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1C
InChIKey: VFQWUIWXBYGQQK-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 306.36, ALogP 1.37, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CCNc1nnc(-c2ccc(C)cc2)o1
InChIKey: QNXOADAYVVVJPE-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 203.25, ALogP 2.48, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(N)=O)cc1
InChIKey: VPOIBMPXYSNBIW-GXDHUFHOSA-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 360.37, ALogP 2.5, HBA 6, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1
InChIKey: QJCCIJNTDDNXKC-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.42, ALogP 2.9, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1
InChIKey: DGSLNAYNGJCLCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.35, ALogP 4.15, HBA 5, HBD 1, PSA 53.94, QED 0.68
Compound (SMILES): CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: ONTLHFHKQLGSNY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.37, ALogP 2.42, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: ZBTZSFSAJJVZHX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.57, ALogP 3.86, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: FLGRAJHPSPFFBU-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 470.55, ALogP 0.81, HBA 6, HBD 2, PSA 129.88, QED 0.64
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: ZMDXQKBGBMJMBD-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 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)NCCc2ccc(Cl)cc2)cc1C
InChIKey: GBOXRLPNNFCFHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.89, ALogP 2.79, HBA 2, HBD 2, PSA 84.55, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: UTRVMFKOYIQRGJ-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 287.4, ALogP 3.74, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CAWKRAZBSWECBX-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 467.47, ALogP 2.9, HBA 8, HBD 1, PSA 98.88, QED 0.46
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1F.O=C(O)C(=O)O
InChIKey: UGPBYPYSHGQQNT-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 361.44, ALogP 3.06, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: ZWXJZWTZCZMZTE-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 441.49, ALogP 3.94, HBA 7, HBD 2, PSA 108.2, QED 0.4
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2cccs2)c1
InChIKey: PYFQDXBOMDDZAB-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 276.31, ALogP 2.8, HBA 5, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1.Cl
InChIKey: DRMFPPRFTPYLSH-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 342.42, ALogP 0.47, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCCn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIKey: KLJZTXWRIKCTIY-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 317.42, ALogP 2.15, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC
InChIKey: ZSHCFIVVHFVOHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.32, ALogP 3.61, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: XZGTYZZQPLODGY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28466 nM (pChEMBL 4.546000003814697)
Descriptors: MW 529.11, ALogP 3.88, HBA 6, HBD 1, PSA 84.67, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1NCCOC
InChIKey: OBPYZVROYLYZBQ-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 271.34, ALogP 1.43, HBA 7, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIKey: GVIXIGMFCWFWJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.75, ALogP 3.06, HBA 4, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(O)c1)C1=C(O)c3ccccc3C1=N2
InChIKey: DVDCSLLRBXLGNB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.38, ALogP 4.27, HBA 4, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: XHNGWOCUNBNAQR-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 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)c3c[nH]nc3n2)cc1OC
InChIKey: PIMLDHYWFMBDBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.44, ALogP 1.53, HBA 8, HBD 3, PSA 122.25, QED 0.39
Compound (SMILES): CCOC(=O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VSUYUFFWKDYOIA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.51, ALogP 3.17, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: SXLMKJRDJBWHRR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 414.87, ALogP 4.73, HBA 4, HBD 3, PSA 91.57, QED 0.53
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1Cl
InChIKey: AGYPLIJCKLFTSK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.99, ALogP 4.54, HBA 6, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PCOMOZFNQLODPV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.31, ALogP 2.4, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): N#C/C(=C(/O)CSC(=S)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2[nH]1
InChIKey: AGAYPWWOURHSML-QOCHGBHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.62, ALogP 5.33, HBA 5, HBD 2, PSA 75.94, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1OC
InChIKey: KVYAUDZFBFRSIV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.64, ALogP 3.49, HBA 7, HBD 2, PSA 109.33, QED 0.52
Compound (SMILES): O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1ccccc1
InChIKey: AKANUHLYZGTTDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.84, ALogP 4.04, HBA 5, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CCCCc1ccc(Nc2nc(O)cc(CCC)n2)cc1
InChIKey: RCSIVKKBQQABIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 4.22, HBA 4, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): Cl.O=C1Cc2ccccc2Sc2cc(OCCCN3CCCCC3)ccc21
InChIKey: HMTWOKCHGBEVLU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.51, ALogP 4.83, HBA 4, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: MJKRNDOUORKWTH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.35, ALogP 3.38, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2C3CCC2CC(O)(c2cccnc2)C3)cc1
InChIKey: SKIBXTJEPBLUCD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 3.33, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(OC)c1
InChIKey: WVSLUMZYFBCEON-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 434.5, ALogP 2.81, HBA 9, HBD 2, PSA 115.58, QED 0.49
Compound (SMILES): COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(SCC4OCCO4)nc32)c1
InChIKey: NIJZZIHHYJYMQD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.64, ALogP 4.45, HBA 11, HBD 0, PSA 76.74, QED 0.2
Compound (SMILES): COc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)C2CCCO2)cc1
InChIKey: ZUMVNJFCEOOCQW-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 392.46, ALogP 3.97, HBA 5, HBD 1, PSA 71.89, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: NXTHCSCXNMDRJF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12
InChIKey: AIJBVQPEQXKJFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1C
InChIKey: LTWPKYUESJVEJS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.58, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=C(NCCc1cn2ccsc2n1)c1cccs1
InChIKey: PNMIMKAKTCPDTA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.37, ALogP 2.43, HBA 5, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cc1cccc2cc3c(NC(=O)C(C)(C)C)nn(CC(C)C)c3nc12
InChIKey: XWKAOHQJQQMFGD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.46, ALogP 4.53, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1
InChIKey: WSMCEMVCQQSUQF-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 385.53, ALogP 3.46, HBA 6, HBD 0, PSA 39.52, QED 0.75
Compound (SMILES): CC(=O)NCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: IIYCRQACAWFTBP-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 378.47, ALogP 2.89, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: JALHSCNSRQJSPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.56, ALogP 3.4, HBA 7, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21
InChIKey: RIOJXRVWVNJPIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.44, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: UPTLBJLFCFOPEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.5, ALogP 5.73, HBA 7, HBD 1, PSA 112.43, QED 0.22
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIKey: FOPPHMLDLNRHIQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.32, ALogP 3.04, HBA 4, HBD 0, PSA 57.15, QED 0.32
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: WCMBPDGTZQDXPE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.51, ALogP 4.12, HBA 6, HBD 4, PSA 150.23, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC)cc1
InChIKey: SZRYBRUXNOYSEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 0.1, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: XRRDWHLWBRCGAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.37, ALogP 1.66, HBA 8, HBD 1, PSA 124.53, QED 0.76
Compound (SMILES): COc1cc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)sc2cc1SC
InChIKey: NFXBBTJXUDJPMM-VOTSOKGWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.53, ALogP 5.22, HBA 7, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): CC(c1cccs1)N(C)C(=O)CCc1nnc(CCC2CCCCC2)o1
InChIKey: RQEUFHOJAPAUCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.54, ALogP 4.8, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: ISHGXMALNZXARL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.1, ALogP 0.89, HBA 5, HBD 2, PSA 86.08, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: AQTRGIVMUKTOCV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 413.5, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.75
Compound (SMILES): COc1cc(N=C(S)NC2CC2)c(OC)cc1Cl
InChIKey: NFZZWDDVXJIKIV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.78, ALogP 3.03, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(C)c2cnn(-c3ccccn3)c2C)c1
InChIKey: QHNKYEACLXQYLU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.48, ALogP 2.63, HBA 7, HBD 1, PSA 95.34, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1C
InChIKey: FNJJIEFXRTVWON-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 451.4, ALogP 4.13, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCCC2)N(C)C2CCCCC2)cc1
InChIKey: OJLXWMMIYKCGBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.54, ALogP 4.84, HBA 5, HBD 0, PSA 46.84, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: QSCQUMFARRUPMI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 3.03, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: ZICFMECLGKYUTO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.13, ALogP 3.8, HBA 3, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NAUKWDVSWAFCSE-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 432.44, ALogP 2.51, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccccc2)o1
InChIKey: JUBSBNHJSGDWLF-WQLSENKSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.06, HBA 5, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIKey: QINIWLVKWKSXRB-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 435.59, ALogP 2.21, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1nncn1C(C)(C)C2
InChIKey: BYIUMSMUSWEIQX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 259.31, ALogP 2.25, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: DWRSQFNAUHKRSF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.47, ALogP 4.11, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): C=CCN=C(S)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: UFVYLJFBEGCJRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.74, ALogP 3.83, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): CCN1C(=O)NC2=C(C(=O)c3ccccc32)C1c1ccccc1F
InChIKey: NDZFXJRVGPALFC-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 322.34, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: WQVCTQFONPCJLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.91, ALogP 5.26, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): Cc1sc(NC(=O)c2c(F)cccc2F)nc1-c1ccccc1
InChIKey: ARERRRAWYXBDEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.36, ALogP 4.65, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIKey: PPANOPSHRGASNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.29, ALogP 2.38, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: MUFLNTOMTHKLPV-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 549.67, ALogP 4.67, HBA 5, HBD 1, PSA 86.79, QED 0.43
Compound (SMILES): CC1Cc2cccc3c(O)c(C(=O)c4nn[nH]n4)c(=O)n1c23
InChIKey: BJSPTAWUYPPUFC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.27, ALogP 0.57, HBA 7, HBD 2, PSA 113.76, QED 0.67
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: JGPAHLCOHGAHAD-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 312.32, ALogP 3.35, HBA 4, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Oc2ccccc2)cc1Cl
InChIKey: VNXJMBYVYCASNW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.71, ALogP 3.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COC(=O)[C@H](C)NC(=O)NCc1ccc(F)cc1
InChIKey: KERPLRQYQPKVDY-QMMMGPOBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.26, ALogP 1.19, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1
InChIKey: JUIICXSNXNDRCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.25, ALogP 2.68, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: QDFDEXAHWHFNPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.33, ALogP 1.77, HBA 5, HBD 4, PSA 132.38, QED 0.57
Compound (SMILES): O=C(O)C1CC=C(Cl)CC1C(=O)NCc1ccccc1
InChIKey: OHBWIMGUSXHAER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.75, ALogP 2.54, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl
InChIKey: CMRJNXIGRAVTPW-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 301.18, ALogP 4.89, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)c3ccc(C)o3)s2)c1
InChIKey: NKESGPFHUCOJIG-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 312.39, ALogP 4.2, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCc1n[nH]c2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIKey: MRNPRYUQGCPRRE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.44, ALogP 2.89, HBA 5, HBD 2, PSA 108.03, QED 0.71
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: QLAYAQANCBUFRQ-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 266.39, ALogP 1.98, HBA 6, HBD 1, PSA 55.04, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)ncn2C
InChIKey: KAWIUNXJBSAKNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.22, ALogP 1.53, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C(NN/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21)C1CC1
InChIKey: VPEXSWYMHICUNB-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.81, ALogP 2.29, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: XIZWFWLMRNKXER-RWBNYIAVSA-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 426.35, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QNOIVUJNRQPSJP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.88, ALogP 3.4, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(Cl)cn1
InChIKey: MDEMRYDYPUHBFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.91, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: NWIUDDSHTSZVPH-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 343.41, ALogP 3.41, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIKey: CCXSGQZMYLXTOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.15, ALogP 1.6, HBA 3, HBD 1, PSA 80.44, QED 0.55
Compound (SMILES): CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AVNHDGWDRXWNIH-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 445.5, ALogP 1.69, HBA 10, HBD 1, PSA 109.38, QED 0.55