lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)c1nc(O)nc(N(CCC)CCC)n1
InChIKey: NBQFSDANHJKICO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.43, ALogP 2.83, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCCCC1
InChIKey: FPVMVMUWSFVHBJ-BQYQJAHWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.77, ALogP 3.01, HBA 3, HBD 0, PSA 37.61, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc(Nc3ccc(C)cc3C)nc3ccccc23)cc1OCC
InChIKey: XZRVKZNTXXXKCS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.61, ALogP 6.37, HBA 5, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: UFHWZNRPXNLHAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 3.35, HBA 5, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: AIZMLSXBOPVFHY-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 266.39, ALogP 3.02, HBA 4, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HEIOUEFSYSEKEK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.55, ALogP 4.6, HBA 7, HBD 1, PSA 122.51, QED 0.32
Compound (SMILES): CCSc1nn(CC(=O)Nc2cccc(CC)c2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: SRJDWFSLGAFQGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.58, ALogP 3.61, HBA 7, HBD 2, PSA 107.08, QED 0.51
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1
InChIKey: FFQPPQHXWJNWKS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.03, ALogP 4.21, HBA 8, HBD 1, PSA 111.47, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccc(OC)cc3)cc2)cc1
InChIKey: GNWKKMPURUDFFI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.5, ALogP 4.07, HBA 6, HBD 2, PSA 102.96, QED 0.44
Compound (SMILES): CCCCNC(=O)Cc1ccc(C)cc1
InChIKey: RHGXOHGBJLBGJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.3, ALogP 2.45, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: UMMGWVTUEFGFAX-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 478.48, ALogP 3.52, HBA 10, HBD 1, PSA 143.3, QED 0.31
Compound (SMILES): CCN(c1ccccc1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: NJEXQWUNSWUTBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.51, ALogP 4.23, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cn1
InChIKey: WLHDMWKSRSGJAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.4, ALogP 0.19, HBA 7, HBD 1, PSA 118.03, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIKey: HADFVSJIYXJLNP-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.74, ALogP 3.58, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIKey: LCFLWBKMPAEBNO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.4, ALogP 4.21, HBA 6, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)c1OC
InChIKey: CFGBXHUICXICQZ-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 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)CSC(N)=O)cc1
InChIKey: XYBKQXFWDFDLAQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.31, ALogP 1.84, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SYCNOPUPJAJEKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.55, ALogP 3.28, HBA 8, HBD 0, PSA 120.98, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1Oc1ccccc1.O=C(O)C(=O)O
InChIKey: DIUSAOIMBJWLHC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.45, ALogP 4.13, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIKey: CYMBTOZDBGCUJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.68, ALogP 5.14, HBA 4, HBD 1, PSA 65.21, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2C)c1
InChIKey: JJEOFNAMNSZZRO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 471.58, ALogP 2.65, HBA 5, HBD 1, PSA 98.23, QED 0.7
Compound (SMILES): CCN(C(=O)c1ccc2c(OC)n(CC)nc2c1)c1ccc(OC)cc1
InChIKey: IKCRRPNBKRTPKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 3.74, HBA 5, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: PWJBRKMZZJHLPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.31, ALogP 2.78, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CC1SC(C)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O
InChIKey: VWKRLMFBGUWAGA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 31390 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 1.32, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCN3CCOCC3)cc(C)nc21
InChIKey: DHCLPDRFLQFJHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.46, ALogP 2.34, HBA 7, HBD 1, PSA 67.58, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(cc1NC(=O)c1cnn(-c3ccc(C)cc3)c1-n1cccc1)OCO2
InChIKey: QVIPZEAENVRYSK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.45, ALogP 3.74, HBA 8, HBD 1, PSA 96.61, QED 0.47
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCCN1CCOCC1
InChIKey: KGCBYKIMDOLQAS-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 414.51, ALogP 4.17, HBA 6, HBD 1, PSA 67.28, QED 0.51
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIKey: HJKFNSKYRSGENC-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 369.28, ALogP 3.15, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIKey: IJPVWIHLSQQLHD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.56, ALogP 4.01, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC
InChIKey: TVPZTOZDHPVYMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.86, ALogP 4.71, HBA 7, HBD 0, PSA 66.61, QED 0.54
Compound (SMILES): CC1CCC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)CC1
InChIKey: XZJNTPZYQDWJHV-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 338.68, ALogP 3.18, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: DGIHJHSFJYBKSI-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 340.42, ALogP 2.46, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COCCN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1
InChIKey: YDBWXOMHBDSKNW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.51, ALogP 3.41, HBA 5, HBD 0, PSA 58.81, QED 0.57
Compound (SMILES): O=C(Cc1cccs1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: HXVDUBSCRLLWST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.99, ALogP 6, HBA 3, HBD 2, PSA 44.89, QED 0.28
Compound (SMILES): CCN(Cc1cc(=O)n2ccsc2n1)Cc1nc(O)c2ccccc2n1
InChIKey: GAPZEUGGJUYNNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.43, HBA 8, HBD 1, PSA 83.62, QED 0.58
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O
InChIKey: IVIHPZLBUDTFNS-VIZOYTHASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.26, ALogP 3.98, HBA 5, HBD 1, PSA 71.36, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1
InChIKey: BPDUNZAPQSBJCQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.31, ALogP 1.83, HBA 6, HBD 0, PSA 60.15, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: ZRFDINVSBSNWED-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.36, ALogP 3.58, HBA 6, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)s2)cnc1N
InChIKey: RHGPTOUJLXZQEP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.28, ALogP 2.4, HBA 4, HBD 2, PSA 76.21, QED 0.84
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nc(-c2ccccc2)ns1
InChIKey: GJONYHFYMDJMFU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.39, ALogP 2.05, HBA 7, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(O)c1ccccc1
InChIKey: MLFXDCMKDYVWBM-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 366.22, ALogP 4.01, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1)C(=O)NC1CCCCC1
InChIKey: LIADCQYFWXHBBG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.6, ALogP 3.86, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1F
InChIKey: YDMCKWRFJWZPHV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6470 nM (pChEMBL 5.189000129699707)
Descriptors: MW 405.5, ALogP 3.24, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)nc(O)c2C1c1ccncc1
InChIKey: PXWSXSHHXVUQLD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.75, HBA 7, HBD 2, PSA 107.56, QED 0.83
Compound (SMILES): COc1ccc(C(c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC
InChIKey: GFIZPEIFBXVGTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.54, ALogP 3.56, HBA 9, HBD 1, PSA 75.36, QED 0.46
Compound (SMILES): O=C(CCCl)N1CCCC2(CCCCC2)C1
InChIKey: FDAGHUXKKKXZSQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.78, ALogP 3.19, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: OFLVUPBFIQKJIE-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 330.34, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CNC(=O)c1oc(-c2ccccc2)nc1C
InChIKey: CTGHSRVYHHBWCY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 216.24, ALogP 2.01, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CN(C(=O)c1ccccc1Cl)c1ccccc1
InChIKey: OEYWSNRVIODBJL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 245.71, ALogP 3.62, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2nsnc12
InChIKey: DKFRXWQNHRTLMC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.39, ALogP 2.26, HBA 7, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1ccccc1Cl
InChIKey: GSUDUDOGHLWMCX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.91, ALogP 4.35, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: QLKJGNMZGZENRY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 315.31, ALogP 3.56, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): Sc1nnc(-c2ccncc2)n1CC1CCCO1
InChIKey: UACHTGIJCZLZTL-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.34, ALogP 1.81, HBA 6, HBD 1, PSA 52.83, QED 0.86
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
InChIKey: DLVCYEGYGVDSBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): NC(S)=Nc1cc2ccccc2c2ccccc12
InChIKey: XLVBYILFFQBEOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.34, ALogP 3.87, HBA 1, HBD 2, PSA 38.38, QED 0.29
Compound (SMILES): CCCN(CCO)CCCc1ccccc1
InChIKey: FHUXGNUBTYQJSX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 221.34, ALogP 2.32, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC(O)CNCCCCOc1ccc(OCc2ccccc2)cc1
InChIKey: UFRBJNAUJDLKEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.44, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)Nc3cccnc3)cc2)c2ccccc2c1=O
InChIKey: JEZOQRYWXFPKHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.41, ALogP 3.01, HBA 6, HBD 1, PSA 86.11, QED 0.57
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: PVJUCSOYEJNSRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.5, ALogP 3.93, HBA 7, HBD 0, PSA 101.7, QED 0.31
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O
InChIKey: XADSQZGECRVVHC-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 364.44, ALogP 2.89, HBA 6, HBD 0, PSA 51.54, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: RWPZEPUIXXJECQ-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 363.33, ALogP 1.86, HBA 7, HBD 1, PSA 120.24, QED 0.49
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1OC
InChIKey: NQPNCJZBQXXSSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.46, ALogP 2.55, HBA 6, HBD 0, PSA 63.6, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn(-c3ccc(F)cc3)c2N)cc1
InChIKey: SDBFAKLHMNVWMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 2.38, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1
InChIKey: XIQNMPBVZBZIAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.41, ALogP 5.82, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC
InChIKey: WCQJNJOLOSPTAN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.49, ALogP 3.08, HBA 5, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CCCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(CC)cc3)ccc21
InChIKey: UZWMISNDAQOHQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.71, ALogP 5.56, HBA 4, HBD 1, PSA 48.05, QED 0.45
Compound (SMILES): O=C(O)c1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: PSCFZETTYRDCRM-HXUWFJFHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)C1
InChIKey: WWZGXSWGNVIVEI-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.66, ALogP 3.66, HBA 7, HBD 0, PSA 110.02, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)c1
InChIKey: IIXGKHJNBVQJAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.57, ALogP 4.23, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CC1CCCC(n2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: CVVSRXDHFVSJEK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.42, ALogP 4.06, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QAVZCCLTOANXKU-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 432.35, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: INFKTFRMKAIYGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.46, ALogP 4.11, HBA 6, HBD 1, PSA 101.99, QED 0.56
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C
InChIKey: GPSAWWSGWSTGLG-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 415.52, ALogP 5.88, HBA 4, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccnc1
InChIKey: RZAVBKBMPJGJQZ-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 333.33, ALogP 3.21, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): C=C1CCN(C(C)C(=O)O)S(=O)(=O)c2ccccc21
InChIKey: CUXLVVLQGBWQSR-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 281.33, ALogP 1.57, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/NC2CC3CCC2(C)C3(C)C)C1=O
InChIKey: CZDQBOZKBPDLHX-QBFSEMIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.46, ALogP 2.55, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1
InChIKey: DGIGGHKLBUSYCV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.42, ALogP 3.89, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: JYAFOPOPHFBJLC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.34, ALogP 4.18, HBA 3, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Br)cc1
InChIKey: CRIUXIIBRNJOND-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.41, ALogP 4.17, HBA 5, HBD 3, PSA 66.05, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1OC
InChIKey: GPLPCWLLUMLZQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 593.08, ALogP 3.92, HBA 8, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: KMXKFKJVHNBQET-FQEVSTJZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.43, ALogP 4.64, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NC(=O)c1cccs1
InChIKey: XIQVFMHGZHWKNA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: CSZOVAZPFHJARG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 4.88, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): O=C(COc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GVJWLYQWVXSGAH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.45, ALogP 0.64, HBA 7, HBD 0, PSA 97.11, QED 0.62
Compound (SMILES): COc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: GMFKYUYQZKIDIK-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 302.33, ALogP 2.9, HBA 5, HBD 1, PSA 73.63, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)N(C)C1=S
InChIKey: IQSZMWORGMHPTL-FOCLMDBBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.45, ALogP 3.14, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1cccc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c1OC
InChIKey: WNYNIEODFLSOGM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.49, ALogP 4.27, HBA 3, HBD 0, PSA 38.77, QED 0.76