lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1oc(/C=C/c2ccc(F)cc2)nc1C#N
InChIKey: BVCQAAHWMAUUIZ-VMPITWQZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 257.27, ALogP 2.92, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12
InChIKey: YGMUNKYGFOAJCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.38, ALogP 3.74, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): CCC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: DPMBCKAYQMZZIN-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 368.45, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIKey: YXGYNGCSMXDCCY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.38, ALogP 3.13, HBA 5, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): O=C(O)C(Cc1cccs1)C(=O)O
InChIKey: PGGOEUVKDHKGKQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 200.22, ALogP 1.08, HBA 3, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: GFUSGGMKDGYRBN-YQKFYQKDSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.94, ALogP 5.25, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)c1
InChIKey: RHZHEALCUWIPNX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.51, ALogP 1.4, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): CCCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1
InChIKey: CGBZJSSRKIMCJL-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 337.42, ALogP 3.95, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: YDFHINTVXCWWGA-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 356.41, ALogP 2.82, HBA 6, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: OWWHFDSAOSYTOX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: UULKDKFZBUSBQX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 492.69, ALogP 1.74, HBA 5, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: CGRCVIZBNRUWLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.38, ALogP 1.97, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: NTQPIRMIEKTLBR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 205.18, ALogP 0.96, HBA 5, HBD 2, PSA 110.73, QED 0.56
Compound (SMILES): Cc1cc2ncn(CC(O)COC3CCCCC3)c2cc1C
InChIKey: FGQLMGSDAIOXTR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.42, ALogP 3.36, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1
InChIKey: MPZWNIFDHMAMHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 297.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: LVMZUMXDSZSOTF-RDGATRHJSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.49, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)OC1CCN2Cc3ccccc3N=C12
InChIKey: XEPDUUDDAVKNBZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.4, ALogP 6.04, HBA 5, HBD 1, PSA 63.16, QED 0.28
Compound (SMILES): Cc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3
InChIKey: ZMLWUGVANYFLAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.46, ALogP 4.23, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1
InChIKey: MHELRWQUGIJWJF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.45, ALogP 3.5, HBA 6, HBD 1, PSA 72.43, QED 0.55
Compound (SMILES): CCCN(Cc1cccs1)C(=O)Nc1cc(OC)ccc1OC
InChIKey: BSGBBOXMQUVXDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.44, ALogP 4.21, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1F
InChIKey: JAVJNAGJVSRYRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.3, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NCC3CCCO3)c2c1
InChIKey: WYQGMNWVNZQVKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.33, ALogP 4.88, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1
InChIKey: NJHPYKPHAVUJQL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.59, ALogP 3.29, HBA 6, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2nc3cnccc3n2C)cc1OC
InChIKey: NPIZTLRTWDIQSF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.33, ALogP 2.66, HBA 6, HBD 0, PSA 58.4, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: XKUHNGRESLSHAB-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 232.33, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC
InChIKey: UUIJWFVLKMRPFO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.55, ALogP 2.94, HBA 8, HBD 1, PSA 110.72, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PZFUOFXCIAKGCY-JJYZUEOJSA-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 523.66, ALogP 3.38, HBA 5, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): CC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: XNSNEAXNRWYFBD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.52, ALogP 3.71, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: BUDFANUFCSCKII-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 391.45, ALogP 2.1, HBA 6, HBD 1, PSA 85.3, QED 0.86
Compound (SMILES): COCCCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O
InChIKey: LXUKGKQDBOPMHC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 2.81, HBA 5, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4Cl)cnc32)c1
InChIKey: DKEADSCJUXYXOE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.8, ALogP 2.69, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCCCc3ccccc3)n2)cc1
InChIKey: UAXVZLYPTWSXLG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 2.82, HBA 5, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: TZKOVSFOMCKHCS-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 408.52, ALogP 5.04, HBA 5, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(=O)N(C)C)CCC3(C)C1(C)C
InChIKey: FZVHJNRIOZUKIO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 337.47, ALogP 3.66, HBA 3, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: ZCWBEIJXBFYJQN-CAMHVTRGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.51, ALogP 3.99, HBA 5, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1
InChIKey: BJJUFVHGCKETRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 2.72, HBA 8, HBD 1, PSA 89.99, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)sc3nc12
InChIKey: DMIVZMJLJMJGIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c21
InChIKey: STGILPZYVPADSY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.39, ALogP 4.06, HBA 4, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: KUBVSZWMHTUISS-KAMYIIQDSA-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 397.91, ALogP 3.81, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIKey: RKPOOUVBGFQWSC-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 503.57, ALogP 1.68, HBA 11, HBD 2, PSA 153.61, QED 0.31
Compound (SMILES): O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: CYZHFNRHXKDLDH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.52, ALogP 1.26, HBA 5, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): CCN(CC)c1ccc2cc(C(N)=O)c(=N)oc2c1
InChIKey: MOIMPUQANPQHJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 1.86, HBA 4, HBD 2, PSA 83.32, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: RWBYTKUBPQLZDW-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 481.5, ALogP 4.61, HBA 7, HBD 1, PSA 86.48, QED 0.33
Compound (SMILES): c1nc(NCCN2CCOCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: GLXKGGBRZLUOGO-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 324.38, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: ZNBQFFOQYNKMNF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.39, ALogP 3.12, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(OCC)cc3)n2)CC1
InChIKey: XWIDFSAGHUBQHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 1.87, HBA 9, HBD 2, PSA 118.73, QED 0.72
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: KWSWBTQEYVUUNE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.9, ALogP 3.97, HBA 5, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O)c1
InChIKey: DCZXSNAFUJXMBY-SJORKVTESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 2.38, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: IXRWBODDMURTIP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): COc1ccccc1S(=O)(=O)n1cc(Cc2ccccc2)c(N)n1
InChIKey: HCBCCAVVNMWGMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.41, ALogP 2.3, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): Clc1ccccc1Cn1nnc(-c2cccs2)n1
InChIKey: MSXIMJZRNHGFEG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.75, ALogP 3.1, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CCOc1ccc(C(=S)N2CCOCC2)cc1OCC
InChIKey: LYFVBHRXPQVSKT-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 295.4, ALogP 2.49, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: MRQAZBZWDQLTFJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.54, ALogP 4.23, HBA 7, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12
InChIKey: YWQDODSJXMHTFS-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 336.39, ALogP 4.17, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc2N1
InChIKey: FZELRQZEYADVBE-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 461.97, ALogP 2.94, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Cn1c(=O)n(C)c2cc(CN3C(=O)OC(C)(C)C3(C)O)ccc21
InChIKey: XOTRJVDRXAFBSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 1.32, HBA 6, HBD 1, PSA 76.7, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
InChIKey: GFZWCUAWRXHLEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.86, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC
InChIKey: JOIHQIFABKMPAI-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 328.46, ALogP 2.34, HBA 7, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: OPIFKWJRFLXODB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NHZMLDURHLMAFJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.54, ALogP 1.2, HBA 7, HBD 2, PSA 113.66, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1
InChIKey: XXPNHKCKRZHLRE-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 310.31, ALogP 3.76, HBA 6, HBD 0, PSA 74.45, QED 0.54
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1
InChIKey: JTCXKRPNGDXJOM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 1.98, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CSc1ccccc1NC(=O)c1ccoc1C
InChIKey: MOLYUUQPKIPDRW-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 247.32, ALogP 3.56, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cl.O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1F
InChIKey: COEXXVJQGXTSDM-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 327.4, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: LKYGJBXVAHKXGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.35, ALogP 1.84, HBA 7, HBD 3, PSA 141.06, QED 0.48
Compound (SMILES): Cc1nn(CCO)c2c1C(=O)CCC2
InChIKey: NUFKJJIXCWBCHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 194.23, ALogP 0.7, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(S)=Nc2ccccc2)c1
InChIKey: DYIPNXQBWVUFEX-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 288.37, ALogP 3.73, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): Cc1cc(C)c(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)c1.[Br-]
InChIKey: SQAFZMDSKKLARB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.35, ALogP 1.88, HBA 2, HBD 1, PSA 64.04, QED 0.69
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)ccc21
InChIKey: AJRCEPGONWFJJR-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.58, ALogP 2.7, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: XGKZEFLNVMYMQZ-UCGGBYDDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.7, ALogP 4.4, HBA 4, HBD 2, PSA 88.75, QED 0.43
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: ZNFHMZIMOQNAPW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 387.53, ALogP 4.31, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): COc1cc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC
InChIKey: GZYHJZYTQGNFEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.88, ALogP 3.88, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): O=C(CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1)NC1CCCC1
InChIKey: AHJQQFIYVNJUAE-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 442.59, ALogP 4.25, HBA 7, HBD 1, PSA 78.27, QED 0.65
Compound (SMILES): COCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1
InChIKey: OHOINKCWHNFQKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.49, ALogP 1.71, HBA 10, HBD 0, PSA 106.58, QED 0.36
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](Br)[C@@H](Br)c1ccnc2ccccc12
InChIKey: OVEVOPGYRGCOMR-IRXDYDNUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.11, ALogP 5.23, HBA 4, HBD 0, PSA 73.1, QED 0.22
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: ZOWHNLCFQWQFKE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.49, ALogP 2.89, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: ROSAAEOWJQTXEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.47, ALogP 2.59, HBA 7, HBD 0, PSA 56.07, QED 0.5
Compound (SMILES): Cc1c(NC(C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: MLDSDLUHNPQCFG-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 357.84, ALogP 4.02, HBA 5, HBD 2, PSA 59.19, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIKey: ZZQDAVSMSTUQAQ-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 246.27, ALogP 1.49, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIKey: WDKNZLMANLNCOG-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 473.6, ALogP 3.1, HBA 7, HBD 3, PSA 140.64, QED 0.45
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIKey: YIIYUENPHDBERV-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 328.34, ALogP 2.52, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCC2
InChIKey: MNYCQZJYUZVVBN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 389.46, ALogP 3.07, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: WHVGRGQRVIEYBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.24, ALogP 4.45, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: LHOWOAOXLSQITJ-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 313.38, ALogP 3.5, HBA 5, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: UNRZTYIEBHNKPZ-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 295.34, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: DFPXDCMGBQPHKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.41, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1OC
InChIKey: IUTKZYPBQZONAQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.34, ALogP 1.95, HBA 6, HBD 1, PSA 87, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIKey: XNUJYPFIDNRFBH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.59, ALogP 3.75, HBA 8, HBD 0, PSA 68.54, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIKey: XMBCLHDQIYCPKD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.58, ALogP 6.01, HBA 7, HBD 1, PSA 44.65, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1
InChIKey: OJEVAHZNIFPAKH-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 342.42, ALogP 2.19, HBA 6, HBD 1, PSA 68.52, QED 0.67
Compound (SMILES): CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: VYYIHPCQSYJEOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.28, ALogP 2.71, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): CC12CCC(C1)C(C)(C)C2OC(=O)c1ccccc1C(=O)O
InChIKey: JQPMUVLMMAFMKZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.37, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.86