lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: GYBWLGITYJYREE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 498.52, ALogP 2.84, HBA 7, HBD 2, PSA 161.94, QED 0.34
Compound (SMILES): Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: ZXSXGUBNIXLQPG-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 313.36, ALogP 4.65, HBA 4, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Fc1ccc(-n2nnc(-c3ccnc4ccccc34)n2)cc1
InChIKey: LNWUZDAXRXUTPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Oc1nc(CN2CCN(c3ncccn3)CC2)nc2c(Br)cc(Br)cc12
InChIKey: JCHSQPVVPAHZMW-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 480.16, ALogP 2.97, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): COc1ccc(N=C(S)N(C)N=C(S)Nc2ccc(OC)cc2)cc1
InChIKey: NKHPIUHDBXIEIT-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 376.51, ALogP 3.87, HBA 4, HBD 3, PSA 58.45, QED 0.32
Compound (SMILES): CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1ccccc1Cl
InChIKey: AVEBTIMALLPEHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.87, ALogP 4.75, HBA 6, HBD 0, PSA 76.27, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1
InChIKey: AONUALDDNMMYDE-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 532.62, ALogP 4.59, HBA 8, HBD 2, PSA 119.51, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIKey: AAFATYSWBYJIIM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 341.42, ALogP 3.94, HBA 6, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): CC(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: BHOIXOYQQFHAKN-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.97, ALogP 2.57, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): Nn1c(S)nnc1Cc1cccc2ccccc12
InChIKey: PGIIWYILQYIDHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.33, ALogP 2.02, HBA 5, HBD 2, PSA 56.73, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIKey: RFKQXXYILVIETM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.77, ALogP 3.15, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)cc2C)cc1
InChIKey: RXZVNDMOEPFRQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(c2ncnc3c2oc2nc(CC(C)C)c4c(c23)CCC4)CC1
InChIKey: ZZYIWKHRAXORAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.52, ALogP 3.74, HBA 7, HBD 0, PSA 84.59, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4[nH]c(O)nc4c3)cc2)cc1
InChIKey: WYKJXJZRUBDFMM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.55, ALogP 3.51, HBA 7, HBD 3, PSA 133.85, QED 0.32
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)nc(O)n1-c1ccc(C)cc1
InChIKey: BTIWLZJPEFNDTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.5, ALogP 4.29, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RKAWMJBAGUCXKH-DHZHZOJOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.72, ALogP 3.25, HBA 3, HBD 1, PSA 66.03, QED 0.7
Compound (SMILES): Cc1cc(C)n(C(=O)CSc2nc3ccccc3o2)n1
InChIKey: CLJVWENMJSPRNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.34, ALogP 3.07, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: KPDOVJBEKCRATD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.63, ALogP 2.1, HBA 4, HBD 0, PSA 65.14, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: UTHOAQNMUUCAAM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIKey: SKKGNOGWEIXKSK-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 359.43, ALogP 3.54, HBA 6, HBD 2, PSA 76.39, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VUKSNIDIAFLGNR-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 353.54, ALogP 4.32, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1
InChIKey: PUDXFBRXEDLBNF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.45, ALogP 4.35, HBA 6, HBD 2, PSA 99.03, QED 0.5
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1
InChIKey: FHZKAOIKBMOIBL-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 371.48, ALogP 2.89, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(O)nc3ncnn23)cc1
InChIKey: WARVLQYNOPHMGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 285.26, ALogP 1.09, HBA 7, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): COc1ccccc1COCC(O)CN1CCCCC1CO.O=C(O)C(=O)O
InChIKey: WKCXOCDYYMVPBR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1
InChIKey: MFVGRLIGGZNHRJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.39, HBA 4, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1
InChIKey: JOAGCCJHMRQUCO-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 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)o2)n1
InChIKey: SXTXZASFPVACEZ-RVDMUPIBSA-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 376.44, ALogP 4.38, HBA 6, HBD 1, PSA 91.81, QED 0.4
Compound (SMILES): COc1cc(C=Nn2c(S)nnc2-c2[nH]nc3c2CCC3)ccc1O
InChIKey: VDULJFTWNBLDMB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.41, ALogP 2.04, HBA 8, HBD 3, PSA 101.21, QED 0.49
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1cccs1
InChIKey: VWVJEYKKXYWGRG-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 340.4, ALogP 3.62, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CC1(C)OC2C(CO)OC(n3cnc4c(S)ncnc43)C2O1
InChIKey: HXZCOKXEDYVENB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.36, ALogP 0.52, HBA 9, HBD 2, PSA 91.52, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: CZUYZFJTQCHWPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.47, QED 0.56
Compound (SMILES): COc1ccc(-n2ncc(N(C)n3cccc3)c(Cl)c2=O)cc1
InChIKey: XHMFDOIXIIEIIC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.78, ALogP 2.6, HBA 6, HBD 0, PSA 52.29, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIKey: KYICOZOKTFHHLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.5, ALogP 4.24, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: FDMAWVYFCRVPEB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  778.1 nM (pChEMBL 6.109000205993652)
Descriptors: MW 497.62, ALogP 4.35, HBA 6, HBD 2, PSA 100.88, QED 0.46
Compound (SMILES): O=C(CCn1cccc1)N1CCc2ccccc21
InChIKey: LUXCSVBWRJAUNW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 2.47, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1
InChIKey: DXHZYFIOCRMPQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.59, ALogP 4.44, HBA 4, HBD 1, PSA 27.74, QED 0.67
Compound (SMILES): O=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1
InChIKey: ZMRRWMLGIBHURV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.45, ALogP 2.45, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O
InChIKey: JIIFLRCBRMDIBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 3.57, HBA 8, HBD 1, PSA 91.68, QED 0.27
Compound (SMILES): CCCc1nc2ccccc2n1CCc1ccccc1
InChIKey: XERQNEYELQFGOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.37, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1
InChIKey: KHESERIAXQGYQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.45, ALogP 2.5, HBA 6, HBD 0, PSA 50.08, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1
InChIKey: RAEZWUVBCGQKHQ-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 459.61, ALogP 3.05, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl
InChIKey: LOFUGKJXCBTWEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.71, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1
InChIKey: ZCVBVCFIGVDCHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.47, ALogP 0.91, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: QWRUHLGPFKOEIB-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 411.53, ALogP 3.83, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)cc1
InChIKey: BQYBBJGQSOZKRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.48, ALogP 3.7, HBA 6, HBD 0, PSA 78.21, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1
InChIKey: URKLOFDGQGHIPM-UYRXBGFRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.45, ALogP 4.86, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)N3CCC[C@@]123
InChIKey: HYNUTHAJTWJGFO-KLJDGLGGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.53, ALogP 4.69, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: FPDQOHCUSLGHSC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.82, ALogP 4.05, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(CN(C(=O)c1ccco1)c1cccc(F)c1)NCc1ccc(F)cc1
InChIKey: PUPOXQZUGXOBST-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.36, ALogP 3.52, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2c(sc3nc(SCC(N)=O)nc(N)c23)C1
InChIKey: UBKPNZKZPFGSEQ-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 350.51, ALogP 3, HBA 6, HBD 2, PSA 94.89, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1
InChIKey: UASXFRSUPBAFHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.39, ALogP 3.21, HBA 6, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: ZKZVDUCXMUNQAC-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 356.4, ALogP 3.33, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): N#CCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: RMYIOTOHVXSDJV-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 267.31, ALogP 2.65, HBA 5, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: XRFHJMDRVSTWBH-ZDUSSCGKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 1.62, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)c(OC)c1
InChIKey: XLLVYJROADBALM-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 380.4, ALogP 2.84, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): COc1ccc2ccc(O)c(CN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: UGYXHOTZDBRRKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.44, ALogP 4.84, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=c1nc2n(c(O)c1C(c1c(O)nc3n(c1=O)CCS3)c1cccc3ccccc13)CCS2
InChIKey: LSXSRWGEARIKLP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 478.56, ALogP 2.76, HBA 10, HBD 2, PSA 110.24, QED 0.43
Compound (SMILES): CCOc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1
InChIKey: KTXSYRSOTILTLI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.5, ALogP 5.11, HBA 7, HBD 1, PSA 83.78, QED 0.42
Compound (SMILES): CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1
InChIKey: MSXLQQJVVRPPSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)c1
InChIKey: CRFORAJNMDQJTB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 3.03, HBA 5, HBD 1, PSA 76.99, QED 0.85
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c2ccccc21
InChIKey: AHNAJLLEGVPEGG-LFIBNONCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.94, ALogP 5.42, HBA 5, HBD 1, PSA 70.71, QED 0.34
Compound (SMILES): Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCCC3
InChIKey: NKZKNHLZKAODPL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.01, ALogP 4.35, HBA 7, HBD 0, PSA 81.62, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1
InChIKey: MSZDSTOAKXVQCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.02, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: PKFMVNSCNCLBNX-AATRIKPKSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.28, ALogP 1.12, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): CCc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: ANJMMLNYLVFNFX-VAWYXSNFSA-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 304.35, ALogP 3.53, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: MZYARSUCGYSNMJ-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 321.81, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(CC(=O)O)CC(=O)NNC(=O)c1cccc(Br)c1
InChIKey: NBWXCHODZPKNHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.18, ALogP 1.71, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCCCN(C(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: FUTLTBXSZUDMMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.35, ALogP 3.86, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: MVEDZDROOIFVKH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.38, ALogP 1.59, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1
InChIKey: HXETWTLCSCAHQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.47, ALogP 1.64, HBA 9, HBD 1, PSA 90.52, QED 0.67
Compound (SMILES): Clc1ccc(OCCCCSc2ncccn2)cc1
InChIKey: LMCQSFJIYKNDKS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.81, ALogP 4.08, HBA 4, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: ZIEKSEIFDOQVIE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.58, ALogP 1.29, HBA 7, HBD 0, PSA 101.69, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nn2cnnc2)cc1Cl
InChIKey: JDHVRSVMCQUWAE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 236.66, ALogP 1.62, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIKey: ABAJJQUCKFXYON-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 3.1, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: HHUVCGVYOXGOFV-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 382.53, ALogP 4.05, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1
InChIKey: WZDGPCHZVPZIBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.51, ALogP 4.75, HBA 7, HBD 0, PSA 66.24, QED 0.24
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: IBVLBPURCVSNNA-YGHDLIBZSA-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 441.54, ALogP 2.77, HBA 7, HBD 1, PSA 107.95, QED 0.74
Compound (SMILES): Cc1cc(N=Nc2ccc3ccccc3c2)ccc1O
InChIKey: LVDFXHJGWPGUGU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 5.27, HBA 3, HBD 1, PSA 44.95, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccccc2F)nn1
InChIKey: WLNGNECPJIWIAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 4.58, HBA 4, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C
InChIKey: FVYBLEUZGZFDLR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIKey: IZOFESUTUUKKIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.25, ALogP 2.71, HBA 7, HBD 1, PSA 120.27, QED 0.42
Compound (SMILES): CC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C
InChIKey: JVVGXYMJEAALFL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.36, ALogP 3.29, HBA 6, HBD 1, PSA 80.66, QED 0.75
Compound (SMILES): CCOP(=O)(/C(C#N)=C(\C)O)c1ccccc1
InChIKey: FGYOTLRHCMOVPU-ZRDIBKRKSA-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 251.22, ALogP 2.94, HBA 4, HBD 1, PSA 70.32, QED 0.51
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O
InChIKey: GJXAYAYGGVUMHZ-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 481.51, ALogP 3.27, HBA 8, HBD 1, PSA 108.11, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: HSKVYHFMXRSQHR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.31, ALogP 2.64, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: JDGNCHYJHMZICM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.52, ALogP 2.49, HBA 8, HBD 1, PSA 86.55, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1CCCC1
InChIKey: ULWDFFBLBSIUEA-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 360.53, ALogP 5.73, HBA 5, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1cc(-c2nnc(SCc3ccccn3)o2)no1
InChIKey: YNWCROKHYZNKJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.31, ALogP 2.72, HBA 7, HBD 0, PSA 77.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(OC)nc2)c1
InChIKey: NUMUFQSZEGXEBO-XBXARRHUSA-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 314.34, ALogP 2.76, HBA 5, HBD 1, PSA 69.68, QED 0.83
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)c(OC)c1
InChIKey: CMIAJUISSSRBCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.39, ALogP 2.93, HBA 6, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1
InChIKey: LSRCPXCDWYQYEQ-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 430.51, ALogP 1.2, HBA 7, HBD 1, PSA 104.71, QED 0.5
Compound (SMILES): O=C1CN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1
InChIKey: ZGANGFPPRDRHJO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.93, ALogP 4.54, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): C=Cn1nc(C)c2ccccc2c1=O
InChIKey: IPNGHXCPGPIEKH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 186.21, ALogP 1.81, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: FLFWZMZCCJDKHW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.32, ALogP 4.21, HBA 6, HBD 1, PSA 115.59, QED 0.32
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1
InChIKey: WFIMXRMBCFOXLH-MOSHPQCFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.41, ALogP 3.9, HBA 4, HBD 1, PSA 71.41, QED 0.53