lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2ccccc2F)c2c(O)nc3ccccc3c2O1
InChIKey: NWNSUYZVJCPTKO-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 309.3, ALogP 3.52, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)C1CCN(c2ncccn2)CC1
InChIKey: VWBZPMDYLZDESQ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.4, ALogP 1.08, HBA 5, HBD 2, PSA 87.22, QED 0.81
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1Cl)C(c1ccccc1)N1CCOCC1
InChIKey: UCJHZZIMYNJTSR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.31, ALogP 4.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1
InChIKey: DININMDUQSUOIK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 315.4, ALogP 2.16, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1
InChIKey: SKTHCPBVBGSUEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 3.27, HBA 5, HBD 1, PSA 86.92, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Cl
InChIKey: MPEKVVQKODQYJT-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 327.71, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)C(=O)Cc1c(F)cccc1Cl
InChIKey: QNOQEFVDTGMFEB-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 380.87, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NCc3ccccc3)c2c1
InChIKey: WUOFHEMNQXYJIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 2.83, HBA 3, HBD 1, PSA 57.82, QED 0.8
Compound (SMILES): N#CC1=C2Nc3ccccc3C(=O)N2CCCC1=O
InChIKey: PLYCQYJSSHXOKR-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 253.26, ALogP 1.65, HBA 4, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)CC1
InChIKey: NQEGFXKKHLQBFB-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 384.46, ALogP 1.33, HBA 6, HBD 1, PSA 126.85, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2F)C1
InChIKey: VOAGBPMCNPYNNU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 1.44, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COCCNC(C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1
InChIKey: JHWVPWDIWRODSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 2.82, HBA 5, HBD 2, PSA 93.5, QED 0.44
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: QYRGUXBFECNJSG-GXDHUFHOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.77, ALogP 3.3, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): Cc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIKey: MHUHKDJQYTYZAC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.92, ALogP 4.74, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: OQGIAHZWLGZLDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.44, ALogP 3.87, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): Cc1ccn(C(C)CC(=O)N2CCc3ccccc32)n1
InChIKey: XLDKFSZOVGPPCS-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 269.35, ALogP 2.73, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): Cc1ccc2nc(NCCO)nc(-c3ccccc3)c2c1
InChIKey: NNZSBOUIZQFZHD-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 279.34, ALogP 3.01, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCc1cccnc1
InChIKey: XUCLJNXYLZJDNR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.81, ALogP 2.38, HBA 4, HBD 1, PSA 74.66, QED 0.89
Compound (SMILES): CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BGAXRZWTGLDGQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.73, ALogP 2.79, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): COCC(=O)Nc1ccccc1C(=O)NC(C)C
InChIKey: BAGVAFBZMDOOIV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.3, ALogP 1.41, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4
InChIKey: CXJWGAMGDYAHPZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.45, ALogP 3.53, HBA 6, HBD 0, PSA 52.19, QED 0.53
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(O)c3ccccc3n2)CC1
InChIKey: RURQOOLDILLUAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.51, ALogP 4.33, HBA 5, HBD 1, PSA 62.66, QED 0.62
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccccc3)c2CS1
InChIKey: IPKOCZSDVPANMQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.39, ALogP 3.89, HBA 4, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccccc1O
InChIKey: NNKXYQJYHPWISR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.29, ALogP 2.8, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1CCc1ccccc1
InChIKey: UQGBWFQMRURUHG-NTCAYCPXSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 368.44, ALogP 4.52, HBA 4, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: NZCCNACJMZWQIW-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 388.37, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC1=NCCN1CCNC(=O)Nc1cc(C)cc(C)c1
InChIKey: GXFGZQDXBZHFCN-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 274.37, ALogP 2.16, HBA 3, HBD 2, PSA 56.73, QED 0.88
Compound (SMILES): CN1Cc2cccc3c2C(Cc2ccccc2S3)C1.O=C(O)/C=C\C(=O)O
InChIKey: DFRTVFKMDZGREV-BTJKTKAUSA-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 267.4, ALogP 3.92, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: ZHCDOYASASOTNJ-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 392.48, ALogP 2.89, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Cc1cccc(NC2=NN=C(c3c(C)[nH]c4ccccc34)CS2)c1
InChIKey: JNSDNRVNLHXIIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.45, ALogP 4.7, HBA 4, HBD 2, PSA 52.54, QED 0.71
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1
InChIKey: YILIWXWIPSLIPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.56, ALogP 2.68, HBA 8, HBD 2, PSA 118.28, QED 0.55
Compound (SMILES): CCC(NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O
InChIKey: HHFLZRRJEFOTLR-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 387.43, ALogP 2.73, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: FWSRMULKCPMERX-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 447.56, ALogP 2.11, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): COc1ccccc1Nc1nc(Cl)nc(Nc2ccccc2OC)n1
InChIKey: BVTLUNCYZNMSJD-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 357.8, ALogP 4.03, HBA 7, HBD 2, PSA 81.19, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)c(OC)c2)[nH]n1
InChIKey: YKVFELDOCBBHGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.26, ALogP 1.88, HBA 5, HBD 1, PSA 73.44, QED 0.85
Compound (SMILES): O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1O
InChIKey: DUSMYBQFEXKQJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.4, ALogP 3.84, HBA 8, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1ccc(SC)cc1
InChIKey: QXZYUKHIFXTXTR-SAPNQHFASA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.5, ALogP 4.79, HBA 3, HBD 1, PSA 52.89, QED 0.29
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc1CO2
InChIKey: OVVNEEYCPYTNEM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 4.62, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1
InChIKey: MKVORWAWCUZZJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.41, ALogP 1.76, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): N#CCCn1nc(-c2ccc(Br)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIKey: CCGAQVVLHSJLHY-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 478.27, ALogP 5.47, HBA 5, HBD 2, PSA 82.74, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc3c(c(C(F)(F)F)n2)CCCCC3)cc1
InChIKey: MYQKZSPFIJYIQU-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.37, ALogP 4.39, HBA 4, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIKey: WDADRXCMOKRKIX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.41, ALogP 3.56, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CC(C)(CO)CNC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
InChIKey: OBEWGYRUFXGAQJ-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 423.56, ALogP 2.14, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC(=O)c2ccccc2Cl)c1
InChIKey: WBHFNWJJAQUQTM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.74, ALogP 3.09, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)c1
InChIKey: RCKVTRPSWCVVJM-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 329.74, ALogP 3.65, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIKey: SOFNDAODLAEYBG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.4, ALogP 4.15, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): Cc1ccc(N=C(S)NC2CC3CCC(C2)N3Cc2ccco2)c(C)c1
InChIKey: IGFNRAFAQVZOFX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 369.53, ALogP 4.6, HBA 3, HBD 2, PSA 40.77, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(N)cc3)s2)CC1
InChIKey: LOSDBVXAMMSZHF-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 361.47, ALogP 3.29, HBA 7, HBD 1, PSA 77.68, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: MXTNZVIHCBHWBV-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 394.41, ALogP 1.52, HBA 7, HBD 1, PSA 126, QED 0.6
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1
InChIKey: KFSWNJIOLDJOMW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 257.25, ALogP 2.55, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1OC
InChIKey: AEMIMRJYJLQWBM-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 341.32, ALogP 1.62, HBA 8, HBD 0, PSA 92.54, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-n2cc(Br)cn2)cc1)c1ccncc1
InChIKey: TUWYJVHHIVECAE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.18, ALogP 3.28, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1
InChIKey: KUDLBPCCRZZSBI-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 334.3, ALogP 4.63, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1
InChIKey: WOPYHMUKZLQPFH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.48, ALogP 2.79, HBA 5, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cc1cc(C)c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)c(C)c1
InChIKey: SNBJEAZJJBSTDU-CJLVFECKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.45, ALogP 5.79, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1
InChIKey: MYKAZLOYQVDNHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.39, ALogP 1.7, HBA 7, HBD 0, PSA 77.69, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3)n2)o1
InChIKey: PCYUVCFNZLVHGG-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 424.46, ALogP 1.57, HBA 8, HBD 1, PSA 115.38, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RAAOHVCJUOJABF-DHDCSXOGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.47, ALogP 2.41, HBA 6, HBD 1, PSA 102.47, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2ccc3ccn(C(C)=O)c3c2)CC1
InChIKey: GITMQZVLTGIEGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 3.31, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1
InChIKey: VWOBOADXOBQEQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.61, ALogP 1.64, HBA 8, HBD 3, PSA 143.88, QED 0.46
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: VQJZHNAEDKHXAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.36, ALogP 3.42, HBA 6, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1cccc(CNCCNC(=O)c2nonc2N)c1.Cl
InChIKey: PEBFCWZZXGKCKI-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 305.34, ALogP 0.57, HBA 7, HBD 3, PSA 115.3, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C
InChIKey: AOLBZWHJOIRBJL-VQHVLOKHSA-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 440.45, ALogP 3.16, HBA 8, HBD 1, PSA 127.71, QED 0.34
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: OIIFSGLBKXZRFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 2.06, HBA 7, HBD 1, PSA 95.22, QED 0.68
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)c1
InChIKey: JFIBHZJYHDOGJY-NEAWXCLQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): O=c1c2c3c(sc2nc(NCCOCCO)n1Cc1ccco1)CCCCC3
InChIKey: QMGJARHJQQZNIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.5, ALogP 2.79, HBA 8, HBD 2, PSA 89.52, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C
InChIKey: MEFVTNIXRDIBSK-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 0.27, HBA 7, HBD 2, PSA 131.63, QED 0.67
Compound (SMILES): CCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: UMUWYMLVWRLKIU-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 275.31, ALogP 0.78, HBA 4, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSc1nc(O)c2c(n1)CCCC2
InChIKey: BQDMEDPYMBMNKJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.89, ALogP 4.97, HBA 6, HBD 1, PSA 72.04, QED 0.5
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)no1
InChIKey: SESMNJFIQBLCPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.77, ALogP 3.66, HBA 7, HBD 0, PSA 82.02, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c(COC(=O)c3ccccn3)cc2c1
InChIKey: MINAPZSGIIZWQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C
InChIKey: ROWBKNSALOBOBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 4.14, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N=C(S)NCCc1ccccc1
InChIKey: ROSRZAXWFNDWBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.4, ALogP 3.65, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BSVGLJPEYYLNOA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.19, ALogP 2.69, HBA 5, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): Oc1c2c(nc3nc(NCc4ccccc4Cl)nn13)CCC2
InChIKey: JSGCWZSWXZTDMT-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 315.76, ALogP 2.58, HBA 6, HBD 2, PSA 75.34, QED 0.78
Compound (SMILES): Brc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: GQVATYVJIBWCMZ-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 355.26, ALogP 5.72, HBA 2, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccccc1OC(F)F
InChIKey: SXMHZMBRHCILHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.29, ALogP 1.79, HBA 6, HBD 2, PSA 106.87, QED 0.69
Compound (SMILES): COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: HBUBWCDENLTNGB-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 435.86, ALogP 5.14, HBA 5, HBD 1, PSA 77.77, QED 0.42
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)c(C)c1
InChIKey: BRIZFAITYDEIBM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.6, ALogP 4.42, HBA 7, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: NTFMLJZJBYYPKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 2.7, HBA 5, HBD 1, PSA 50.26, QED 0.88
Compound (SMILES): C=CCON1C(=O)c2ccccc2C1=O
InChIKey: XVKREICBUWCANY-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 203.2, ALogP 1.4, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccco2)c1N
InChIKey: ZRLHOQWEBMNUHN-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.51, ALogP 3, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIKey: PMYTVSVVPKRPLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.37, ALogP 5.73, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): c1nc2sc3c(c2c2nnnn12)CCC3
InChIKey: XBABNRRVIUVTDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.26, ALogP 1.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(C)C)nc2ccccc12
InChIKey: KWFVVIGUISVKLF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 4.3, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC
InChIKey: OGUKCCGPRPWRRQ-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 455.56, ALogP 3.16, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)c2)on1
InChIKey: PJELQILUIVZHAI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 472.59, ALogP 3.59, HBA 6, HBD 1, PSA 78.68, QED 0.51
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12
InChIKey: NRSOPYNZUNZZCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 2.86, HBA 6, HBD 3, PSA 121.65, QED 0.51
Compound (SMILES): OCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: CQJPJOMRPWPLMU-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 242.28, ALogP 1.86, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): Cc1cc(Br)ccc1OCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: RQLROFFVBKICMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.25, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN=C(S)NNc1nncc2ccccc12
InChIKey: LNBNLTRDQFABLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.33, ALogP 1.85, HBA 4, HBD 3, PSA 62.2, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1cnc2ccccc21
InChIKey: OTSJDJCUBCFUGY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.37, ALogP 3.25, HBA 5, HBD 1, PSA 76.98, QED 0.44