lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\ccc(Cl)cn2C(F)F)cc1
InChIKey: ZFVHHXYOHJXHOP-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.76, ALogP 3.13, HBA 3, HBD 0, PSA 51.43, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/n2cnnc2)cc1
InChIKey: APYJUFJUBHSUDN-AWQFTUOYSA-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 420.29, ALogP 3.03, HBA 6, HBD 1, PSA 89.24, QED 0.64
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(F)cc1
InChIKey: YTQCJEKPHABARY-VCHYOVAHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.31, ALogP 2.55, HBA 4, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): O/N=C1C(=C\c2ccccc2)/N2CCC/1CC2
InChIKey: HRIJKLAHYFFWJZ-HFEXRDJISA-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 228.29, ALogP 2.58, HBA 3, HBD 1, PSA 35.83, QED 0.59
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC
InChIKey: MMTGUOIGHPHSLO-PXLXIMEGSA-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 391.39, ALogP 2.59, HBA 6, HBD 1, PSA 72.39, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XHZOBRDYAYZZRW-XQNSMLJCSA-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 470.58, ALogP 3.15, HBA 7, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-]
InChIKey: SBSJBKYIAPWHAS-WGARJPEWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.43, ALogP 5.83, HBA 6, HBD 1, PSA 110.88, QED 0.21
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)c1
InChIKey: RKQNTMGDOCXDJL-QFEZKATASA-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 484.58, ALogP 3.82, HBA 9, HBD 1, PSA 108.07, QED 0.23
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccs1
InChIKey: BKIPBAVVQAIHHA-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.91, ALogP 2.67, HBA 5, HBD 1, PSA 47.94, QED 0.62
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: DYNORDCFBLDDQF-IJDGKNKPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.32, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): CC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O
InChIKey: NCXMLFZGDNKEPB-ZTCXGQLRSA-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 665.73, ALogP 0.12, HBA 13, HBD 7, PSA 230.99, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1
InChIKey: UUWWFXJEOTUAJR-MUFRIFMGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.48, ALogP 4.41, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2ccnc2C)c1
InChIKey: HWWRLLHXOPPAHV-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 1.35, HBA 5, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3)[nH]n2)o1
InChIKey: LYSKAIOIKHRVHR-GIJQJNRQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.76, ALogP 3.4, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/O)cc2)cc1
InChIKey: UHHJKERSXUMNII-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.27, ALogP 2.72, HBA 5, HBD 1, PSA 68.12, QED 0.31