lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br
InChIKey: CFUSFSNVDYKBQZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.42, ALogP 5.15, HBA 5, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1
InChIKey: IJYFURPOEZEEOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 0.45, HBA 5, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): Cc1cc2oc(=O)cc(CNc3ccccc3F)c2cc1O
InChIKey: JMDVYMMNBDRTBP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 299.3, ALogP 3.56, HBA 4, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3cccs3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: ULUVWMKAELLSHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 3.45, HBA 7, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC
InChIKey: DDPQVHBCDXRRBG-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 412.47, ALogP 3.99, HBA 6, HBD 2, PSA 97.75, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: QHDWUQSEJNCVOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.53, ALogP 3.12, HBA 7, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIKey: YXNQAAAQDAFEDN-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 290.32, ALogP 3.33, HBA 5, HBD 0, PSA 76.59, QED 0.46
Compound (SMILES): COc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1OC
InChIKey: ZRTMYRLALYMHGS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 496.57, ALogP 5.28, HBA 8, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC
InChIKey: HTQKSKYLRZBAIN-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 333.38, ALogP 2.79, HBA 5, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccccc1C(=O)c1ccccc1
InChIKey: ZMBXSYQICXRAIM-OSRRZMJMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 637.09, ALogP 4.85, HBA 7, HBD 2, PSA 140.39, QED 0.25
Compound (SMILES): O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1F
InChIKey: QKVIVUUGNJAJDG-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 393.44, ALogP 1.9, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1
InChIKey: XHLAQHNAJRQGDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.47, ALogP 3.89, HBA 6, HBD 2, PSA 114.19, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2)cc1
InChIKey: ZARZEUSENWTEGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.77, ALogP 4.68, HBA 3, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIKey: UGPQOWDCQRDGPP-KGLIPLIRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.42, ALogP 2.52, HBA 5, HBD 1, PSA 72.8, QED 0.9
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: FQQZFFWCSDJPEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.18, ALogP 3.45, HBA 6, HBD 0, PSA 65.22, QED 0.8
Compound (SMILES): CC(C)(C)c1csc(NNC(=O)c2ccc(Br)cc2)n1
InChIKey: GMTQJWXXCAZJCS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.27, ALogP 3.96, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1C
InChIKey: QSNSTBSRYWYRKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.42, ALogP 2.47, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIKey: MMZDMNXJPNFUFD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.38, ALogP 3.69, HBA 3, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)s1
InChIKey: OUGDOPGAJPTRGM-HNNXBMFYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 392.48, ALogP 2.51, HBA 7, HBD 2, PSA 102.44, QED 0.72
Compound (SMILES): Cc1ccccc1CSc1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: CYNHHXMLDVZYOG-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 364.51, ALogP 4.86, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): CCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3
InChIKey: HWAVHRUJRYVZQJ-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 292.36, ALogP 2.07, HBA 6, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(N)c1
InChIKey: WBGVVXSCGNGJFL-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 258.34, ALogP 1.31, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(N)=O)nn12
InChIKey: CFOUSGFXETXEKJ-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 252.28, ALogP 1.8, HBA 4, HBD 1, PSA 73.28, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc4ccccc4n3)c2c1
InChIKey: HMNUXMKXCBULFL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.7, HBA 3, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): Cc1oc2ccc(OCc3ccccc3Cl)cc2c1C(=O)O
InChIKey: JXHSNTODXZHLFZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.74, ALogP 4.67, HBA 3, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2nc(CN(C)C(C)c3ccncn3)c(C)o2)c1
InChIKey: CRVAAOXUTHLZLB-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 368.44, ALogP 3.65, HBA 7, HBD 0, PSA 73.51, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cc(-c3ccc(F)cc3)[nH]n2)c1
InChIKey: XXZHUEVZWGRVJN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.44, ALogP 3.77, HBA 7, HBD 2, PSA 77.85, QED 0.5
Compound (SMILES): CCc1ccc(OCCCC(=O)O)c(Br)c1
InChIKey: WWCCSGLMIKBGCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.15, ALogP 3.26, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n(C)n1
InChIKey: NCSQPALKPCQFDE-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 375.47, ALogP 3.87, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: DRIMNVWMVLZLHJ-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 464.54, ALogP 3.61, HBA 6, HBD 1, PSA 96.69, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1
InChIKey: QIEBLBCTPZCVSW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 3.97, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): CCC(C)Nc1ccc(NC(C)CC)cc1
InChIKey: FSWDLYNGJBGFJH-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 220.36, ALogP 4.11, HBA 2, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc2c(c1)-c1ccccc1C2
InChIKey: DPUGLVUNPUIJBN-FPLPWBNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.3, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)cc1
InChIKey: OABCUNHCFKFKAY-WDZFZDKYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 1.82, HBA 6, HBD 2, PSA 104.14, QED 0.58
Compound (SMILES): CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21
InChIKey: UCMHUQUJUXGLNO-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 311.39, ALogP 3.69, HBA 5, HBD 1, PSA 48.31, QED 0.75
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCC1CCCO1
InChIKey: AGBXBEYKOGBTHK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.45, ALogP 0.79, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C
InChIKey: DCSBQDUOBRAFDR-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 435.51, ALogP 3.74, HBA 6, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CSC1=NCCS1
InChIKey: UDQGFGVHIFVCQK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.48, ALogP 3.01, HBA 7, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: NYPTXIKVRYPWTN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.24, ALogP 3.94, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1
InChIKey: ZZMBNBGPEUNLBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 4.01, HBA 6, HBD 0, PSA 71.7, QED 0.62
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1
InChIKey: HGEYCYGRQOQKHJ-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 404.49, ALogP 5.3, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): S=C(NCCCN1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: HHXJDHWPPOVQFY-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.63, ALogP 2.53, HBA 6, HBD 1, PSA 43.87, QED 0.56
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: KFRNSSKSYNGVQA-PICNGLBESA-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 573.67, ALogP 4.08, HBA 6, HBD 0, PSA 81.08, QED 0.38
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: XEQAKZFSKJPMFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 4.77, HBA 6, HBD 1, PSA 86.09, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)oc2cccnc21)Nc1ccc(C(F)(F)F)cc1
InChIKey: KBJKTDCEERWRPA-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 337.26, ALogP 2.65, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): CC1(C(=O)Nc2cccc(-n3cnnn3)c2)Cc2ccccc2C(=O)O1
InChIKey: SJTILXWFZPISBP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 349.35, ALogP 1.77, HBA 7, HBD 1, PSA 99, QED 0.72
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCCOc1cccc2ccccc12)C1CCCCC1
InChIKey: WJRVDPBQMGPOSJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.6, ALogP 5.9, HBA 4, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(Cl)ncc2Br)cc1
InChIKey: TZSKODXHAYJMKJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50330 nM (pChEMBL 4.297999858856201)
Descriptors: MW 355.67, ALogP 4.48, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCNC(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C
InChIKey: RVCNDRYAQNLAET-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 274.36, ALogP 3.43, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: FROLYVPPKCOOFR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.48, ALogP 3.06, HBA 4, HBD 2, PSA 88.41, QED 0.78
Compound (SMILES): c1ccc2c(CN3CCN(Cc4c[nH]c5ccccc45)CC3)c[nH]c2c1
InChIKey: WSJVQTJWVHONKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.46, ALogP 3.97, HBA 2, HBD 2, PSA 38.06, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OTOBBGDDRIPQTN-VSKRKVRLSA-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 391.41, ALogP 3.97, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1
InChIKey: ANVFDWBCVDQNEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FSVLFPPPGQBSFJ-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 445.57, ALogP 3.29, HBA 7, HBD 0, PSA 65.06, QED 0.42
Compound (SMILES): COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC
InChIKey: FXPLKDJYULQDEO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.55, ALogP 4.37, HBA 7, HBD 1, PSA 97.18, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: TUCHTVNTVVERBZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.62, ALogP 5.24, HBA 4, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)C=C[C@@H]1OC(C)=O
InChIKey: NRBQGFPSNHDEQR-OWTDRNCLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.55, ALogP 2.33, HBA 11, HBD 1, PSA 134.36, QED 0.2
Compound (SMILES): CN1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: OXHLKKWMHZCRJW-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 336.41, ALogP 2.87, HBA 5, HBD 0, PSA 52.86, QED 0.63
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)cn1
InChIKey: CDHXDOUUQJKEQZ-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 398.47, ALogP 3.71, HBA 6, HBD 1, PSA 83.9, QED 0.55
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIKey: ASNFBFORYNTSQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1cnc(O)nc1O
InChIKey: RHJNURGZMZLYEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 3.35, HBA 7, HBD 3, PSA 108.23, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1
InChIKey: JUWDSDKJBMFLHE-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 300.38, ALogP 3.51, HBA 3, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: XTFCPJCDRMETEW-MRRMBYOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.57, ALogP 3.52, HBA 7, HBD 2, PSA 108.66, QED 0.26
Compound (SMILES): NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCCC1
InChIKey: BRULKBNLVCVCPU-INIZCTEOSA-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 372.43, ALogP 1.3, HBA 4, HBD 3, PSA 117.52, QED 0.66
Compound (SMILES): COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: BKQGVNQQJOLQBR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.3, ALogP 4.49, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: RYSRWADAWZFAAL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.45, ALogP 4.09, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1
InChIKey: BKLJDUSPYLPCJM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.27, ALogP 2.79, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): N#CC1=C(SCC(=O)Nc2cccc3cccnc23)NC(=O)C(C#N)C12CCCCC2
InChIKey: MGKKSVHNLPFSOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 3.86, HBA 6, HBD 2, PSA 118.67, QED 0.76
Compound (SMILES): CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccco2)C1=S
InChIKey: ZKJNGTCHEMHBLB-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 377.85, ALogP 2.89, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
InChIKey: ZFXCDACLUAEDMJ-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 332.4, ALogP 4.18, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1CCN(c2nnc(-n3c(C)ccc3C)s2)CC1
InChIKey: FMOKBOCTYZISHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.98, ALogP 4.76, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1OC
InChIKey: INMGIBPBZFWYIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.37, ALogP 2.72, HBA 7, HBD 1, PSA 99.37, QED 0.7
Compound (SMILES): CC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIKey: SFUMPQYTJQTUFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 4.21, HBA 3, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(C)C
InChIKey: UUIPEQQKEJNSBF-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 317.41, ALogP 3.24, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Brc1cccc(CNCC2CCCO2)c1
InChIKey: MODSMIPXXVAJJP-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 270.17, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCCO3
InChIKey: MEQDENWYXWISOV-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 333.41, ALogP 3.36, HBA 6, HBD 0, PSA 57.65, QED 0.63
Compound (SMILES): COCCN1C(=O)/C(=C\NNC(=O)CSC(=S)N2CCCC2)C(=O)NC1=S
InChIKey: KGOMZUVBPIPLSW-NTMALXAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.57, ALogP -0.51, HBA 8, HBD 3, PSA 103.01, QED 0.21
Compound (SMILES): Oc1ccc(-c2nnc(S)n2-c2ccc(F)c(Cl)c2)nn1
InChIKey: FLZZTUOYXMSHAI-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.74, ALogP 2.51, HBA 7, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(Oc1ccc(F)cc1F)C(=O)NN=C(S)NCC1CCCO1
InChIKey: WJKOSFMUFKSVNQ-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 359.4, ALogP 1.82, HBA 4, HBD 3, PSA 71.95, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)cc(OC)c1OC
InChIKey: DDLOVFOCZNCXKP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 428.49, ALogP 2.38, HBA 6, HBD 0, PSA 77.54, QED 0.67
Compound (SMILES): CCCCC(CC)CNC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O
InChIKey: GJJTYKDCOWOHJQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.53, ALogP 3.25, HBA 5, HBD 2, PSA 83.96, QED 0.59
Compound (SMILES): O=C(CN1CCOCCOCCN(CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1
InChIKey: BMEAWTMRVLDCDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.6, ALogP 1.93, HBA 7, HBD 2, PSA 92.37, QED 0.65
Compound (SMILES): C[N+](C)(C)CC(=O)N/N=C\c1c(O)ccc2ccccc12
InChIKey: JOVJVZQEMZCVIE-UHFFFAOYSA-O
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 1.7, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1
InChIKey: HJOUPSHCKZTNEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.84, ALogP 2.52, HBA 2, HBD 1, PSA 18.51, QED 0.68
Compound (SMILES): Br.c1ccc(-c2csc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: QKMJIGXFMHFCAH-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 310.38, ALogP 4.32, HBA 5, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccnc3)CC2)c1
InChIKey: UWLVAXLRXPJRIV-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 326.4, ALogP 2.14, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): CC1CN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC(C)O1
InChIKey: JIEDFVIAVZIRPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.22, ALogP 3.18, HBA 2, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: WGOROJCAWHZHAS-XYOKQWHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 2.07, HBA 4, HBD 0, PSA 41.9, QED 0.58