lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccc(OC)cc2)cc1
InChIKey: LNWZCAHWHXGGAY-PXLXIMEGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.52, ALogP 3.54, HBA 4, HBD 2, PSA 48.89, QED 0.42
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)c1
InChIKey: NMBHWESBQMKHGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.58, ALogP 1.38, HBA 8, HBD 1, PSA 99.26, QED 0.27
Compound (SMILES): COc1ccc(-c2oc(/N=C/N3CCOCC3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: DMDYKLQVNPROFL-WGOQTCKBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.47, ALogP 4.49, HBA 6, HBD 0, PSA 80.22, QED 0.43
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(O)c1Br
InChIKey: RUMPQGYSGMSMKV-CNHKJKLMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.4
Compound (SMILES): Cn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O
InChIKey: XDIYBDFYBOJJEN-VIZOYTHASA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.71, ALogP 0.49, HBA 5, HBD 2, PSA 96.32, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: BUWWAMPSRDFLIX-FSJBWODESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.29, ALogP 2.98, HBA 6, HBD 2, PSA 101.27, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: KQJDRHLNGAEBBK-WYMPLXKRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.38, ALogP 2.66, HBA 5, HBD 2, PSA 107.94, QED 0.47
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1
InChIKey: VBFHXBJHDFRLDK-BUVRLJJBSA-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 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: FCXLTQGDMSICFY-FYJGNVAPSA-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 373.48, ALogP 3.1, HBA 5, HBD 2, PSA 64.11, QED 0.42
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: BZUJMHCJEWXJLM-UFFVCSGVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): COC(=O)C1C(O)C(C)C(O)C(C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O
InChIKey: JDECNKBYILMOLE-VWSKNAGGSA-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 769.84, ALogP 3.1, HBA 14, HBD 7, PSA 238.61, QED 0.13
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccccc1
InChIKey: DBNKXWNKLFLOHW-UVTDQMKNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.36, ALogP 1.24, HBA 7, HBD 0, PSA 77.47, QED 0.56
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccco2)c1
InChIKey: VTCYKUIOEFIJPJ-OQLLNIDSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C(c1ccncc1)N1CCOCC1
InChIKey: PKVOURYNIIDCGC-FYJGNVAPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.83, ALogP 2.26, HBA 5, HBD 1, PSA 66.82, QED 0.66
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccn1
InChIKey: NNHOXDDQALNHRY-XDHOZWIPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.38, ALogP 2.03, HBA 4, HBD 2, PSA 83.45, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCCC(C)C)c(=S)[nH]c3c2c1
InChIKey: VCQWKEOJPSZDHG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.57, ALogP 4.27, HBA 5, HBD 3, PSA 91.91, QED 0.33
Compound (SMILES): C=C1S/C(=N/c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C1(C)C
InChIKey: UWGWRVLVWZBCQF-HIXSDJFHSA-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 447.41, ALogP 7.38, HBA 4, HBD 0, PSA 32.67, QED 0.41
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1
InChIKey: XSWMZGMUJQTAAH-SRZZPIQSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.24, ALogP 5.16, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1
InChIKey: QUZNWUHYLFYBKY-KEBDBYFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.38, ALogP 1.66, HBA 11, HBD 2, PSA 159.48, QED 0.34
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)sc(C)c1C
InChIKey: UXRPLEBPCKOVPS-QGMBQPNBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.41, ALogP 3.91, HBA 8, HBD 1, PSA 111.26, QED 0.35
Compound (SMILES): COCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: SKANKTHLRZCADV-OVCLIPMQSA-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 288.31, ALogP 0.98, HBA 6, HBD 2, PSA 88.74, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2cccs2)c([N+](=O)[O-])cc1OC
InChIKey: ZBRTVHRVIKDHPC-CXUHLZMHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.37, ALogP 2.37, HBA 7, HBD 1, PSA 103.06, QED 0.47
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(C(F)(F)F)c1
InChIKey: ZUGDHVGQUMCMSJ-QRVIBDJDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.33, ALogP 2.04, HBA 6, HBD 2, PSA 88.38, QED 0.78
Compound (SMILES): COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC
InChIKey: WJDDQGUECIXVNV-JMIUGGIZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.38, ALogP 1.92, HBA 8, HBD 1, PSA 81.1, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)o1
InChIKey: JSVXRIOGJDFPBM-VCHYOVAHSA-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 301.39, ALogP 3.19, HBA 3, HBD 2, PSA 66.63, QED 0.66
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccccc1)CCCC3
InChIKey: ISNUDAUTHOXMNQ-VXLYETTFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 3.22, HBA 5, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1
InChIKey: MUJUYTNTZOBAEG-CAOOACKPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.79, ALogP 2.28, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: JSQRKBXDHZKOIA-AFUMVMLFSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10713 nM (pChEMBL 4.96999979019165)
Descriptors: MW 489.96, ALogP 3.52, HBA 6, HBD 1, PSA 96.66, QED 0.42
Compound (SMILES): Clc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl
InChIKey: LIJFTMQMIGHAKU-QQTULTPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.36, ALogP 5.44, HBA 6, HBD 0, PSA 48, QED 0.41
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCCCC1
InChIKey: ZAIBUVCKBVCDHS-LSFURLLWSA-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 464.32, ALogP 2.29, HBA 10, HBD 2, PSA 140.35, QED 0.42
Compound (SMILES): O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1cccc(Cl)c1
InChIKey: VVGPFXOABWMHJJ-DNTJNYDQSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.65, ALogP 3.46, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: FYOGNADCOHPXCH-MFKUBSTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.52, ALogP 3.35, HBA 8, HBD 1, PSA 151.29, QED 0.32
Compound (SMILES): COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2ccccc2OC)c1
InChIKey: ANLHFDIEPABPRC-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.36, ALogP 2.82, HBA 6, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1nnc(C)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: UWEMYRIHIRTTMO-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.64, HBA 5, HBD 1, PSA 63.3, QED 0.73
Compound (SMILES): Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1
InChIKey: KQXADGBCQLGYOI-OQLLNIDSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 3.39, HBA 5, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1
InChIKey: NUHLAYHIDANNAI-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.26, ALogP 3.73, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): C=CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: LEDHKHXTGQUQCZ-XDHOZWIPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 2.73, HBA 6, HBD 2, PSA 79.51, QED 0.43
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccccc1
InChIKey: FCEFMKSEZNRGQR-ODXRKRKHSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 2, PSA 75.68, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIKey: JKNCBDOZPMOPLE-MHWRWJLKSA-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 317.42, ALogP 2.34, HBA 6, HBD 1, PSA 66.28, QED 0.68
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIKey: QEEBOUMSFBGTCJ-FYJGNVAPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.84, ALogP 3.19, HBA 6, HBD 0, PSA 88.28, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1cc2ccccc2o1
InChIKey: PFKSQIWPHIHUIQ-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 1, PSA 67.74, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIKey: JELVGAHNVHSJON-CIAFOILYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.51, ALogP 3.48, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N/N=C/c1ccncc1
InChIKey: ZNIWMCGBIUREHB-VCHYOVAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1ccccc1Cl
InChIKey: LELYTFZILZCEDG-UBKPWBPPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 303.67, ALogP 3.41, HBA 3, HBD 2, PSA 61.27, QED 0.85
Compound (SMILES): OCC(CO)(CO)/N=C/c1c(O)ccc2ccccc12
InChIKey: FCOBRBNHDSNMTB-FRKPEAEDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.3, ALogP 0.68, HBA 5, HBD 4, PSA 93.28, QED 0.6
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: RSYAARWKJYADQE-MFKUBSTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.54, ALogP 2.75, HBA 7, HBD 1, PSA 110.19, QED 0.38
Compound (SMILES): C/C(=N\c1ccccc1)C1=C(O)SCC1=O
InChIKey: CNJDUOGVWKRBHT-MDWZMJQESA-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 233.29, ALogP 2.86, HBA 4, HBD 1, PSA 49.66, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)C(C)C)c([N+](=O)[O-])c1
InChIKey: SKTHEXSJNLZKIU-CPNJWEJPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.46, ALogP 3.85, HBA 7, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIKey: CRWNZJPEVQZDBJ-RIYZIHGNSA-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 278.38, ALogP 1.85, HBA 3, HBD 3, PSA 65.52, QED 0.45
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-HJTBMZGUSA-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 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC
InChIKey: YLUWDJKAWNZJQS-FOKLQQMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.42, ALogP 2.59, HBA 8, HBD 1, PSA 99.86, QED 0.56
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PLHSUBNFTVCBGZ-FYJGNVAPSA-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 313.36, ALogP 4.69, HBA 3, HBD 2, PSA 61.27, QED 0.54
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C\C=C\c2ccc3c(c2)OCO3)c1C
InChIKey: FOFUEKRAHFUWQU-SHYYXUARSA-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 352.39, ALogP 3.23, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): COc1cc(/C=N\Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: BJGFUBDYLKHDIC-NVMNQCDNSA-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 388.47, ALogP 3.99, HBA 8, HBD 3, PSA 95.84, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC
InChIKey: BFUBIQJLLTXLHN-NDENLUEZSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7718 nM (pChEMBL 5.110000133514404)
Descriptors: MW 508.55, ALogP 2.51, HBA 9, HBD 1, PSA 116.42, QED 0.49
Compound (SMILES): O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: ROCKULJGBMKWIA-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.36, ALogP 3.35, HBA 3, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): CC(NC(=O)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: OGHBJSMALWFTLY-WQRHYEAKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.34, ALogP 1.92, HBA 5, HBD 2, PSA 113.7, QED 0.37
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccnc1
InChIKey: RTHILYFEIRNUJI-HZHRSRAPSA-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 382.43, ALogP 4.2, HBA 8, HBD 3, PSA 100.01, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1O
InChIKey: UZQFDTKIEOHUBY-CAOOACKPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.3, ALogP 0.76, HBA 6, HBD 3, PSA 113.16, QED 0.43
Compound (SMILES): CC(NC(=O)COc1ccc(/C=N/NC(=O)CO)cc1)c1ccccc1
InChIKey: WZTUPWBPANZRIU-RGVLZGJSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 355.39, ALogP 1.39, HBA 5, HBD 3, PSA 100.02, QED 0.49
Compound (SMILES): COC(=O)C1C(=O)/C(=C(/O)OC)C(c2ccc(C)cc2)C(C#N)(C#N)C1c1ccc(C)cc1
InChIKey: JRTLUGYXECJETE-QQTULTPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.49, ALogP 3.99, HBA 7, HBD 1, PSA 120.41, QED 0.33
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: DRIZTBIJXNSJPD-KEBDBYFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.35, ALogP 1.25, HBA 7, HBD 2, PSA 132.16, QED 0.44
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccs1
InChIKey: IQDPLGHSFABHKA-OVCLIPMQSA-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 320.83, ALogP 3.83, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C/N=c1\scc(-c2ccc(OC)cc2)n1/N=C(\C)c1cccnc1
InChIKey: VTPJOKWUGUIYKR-FCPBYBIXSA-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 338.44, ALogP 3.42, HBA 6, HBD 0, PSA 51.77, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2csc(C)c2)o1
InChIKey: KJSRGXBMCZAIHI-AWNIVKPZSA-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 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cccnc1
InChIKey: HWSHOKFQVBTFRP-NTEUORMPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.25, ALogP 1.18, HBA 4, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1
InChIKey: FLZMETYVJNPQMX-XDHOZWIPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.45, ALogP 4.02, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/C=C/c2ccccc2)cc1
InChIKey: JSFOUKUNTTZKIX-ZMOUDVTBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 3.53, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1c(-c2ccccc2)nc2n1CCS2
InChIKey: CWJORMLVBATDTA-SSDVNMTOSA-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 404.32, ALogP 5.51, HBA 5, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc(-c4ccccc4)o3)c2cc1C
InChIKey: MCVVPKRSPBWEBC-WSDLNYQXSA-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 315.38, ALogP 4.8, HBA 4, HBD 0, PSA 43.32, QED 0.51
Compound (SMILES): COc1ccccc1OCCn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: OLMKWJQFUHZPDW-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.46, ALogP 2.9, HBA 5, HBD 2, PSA 73.8, QED 0.38
Compound (SMILES): Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZMWCJPPJLMNUGJ-WUXMJOGZSA-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 262.29, ALogP 2.81, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1
InChIKey: TZLIZRNPRQZEQW-YRNVUSSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.29, ALogP 1.76, HBA 5, HBD 1, PSA 43.07, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1ccncc1
InChIKey: UKYZAIWPKFSLRZ-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.68, ALogP 3.09, HBA 5, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: QHOFVKUEEJMXOJ-MFKUBSTISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.43, ALogP 4.38, HBA 5, HBD 2, PSA 83.81, QED 0.39
Compound (SMILES): Cn1/c(=N\c2ccc(N3CCOCC3)cc2)ccc2ccccc21
InChIKey: QMQBIGNXUXRHPE-MRCUWXFGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 95240 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.41, ALogP 3.25, HBA 4, HBD 0, PSA 29.76, QED 0.73
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc(NC2=NCC(C)(C)S2)cc1)=C(/O)OCC
InChIKey: JFEUHNTWQZSMSB-KMXXZUHISA-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 391.49, ALogP 4.05, HBA 8, HBD 2, PSA 92.51, QED 0.32
Compound (SMILES): CC1=C/C(=N\NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)CC(C)(C)C1
InChIKey: GWPPJMWKLYZPKC-HZHRSRAPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.51, ALogP 3.73, HBA 5, HBD 2, PSA 82.92, QED 0.78
Compound (SMILES): COc1cc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)cc(OC)c1OC
InChIKey: CKGGDPSYWWTLJS-BXRLCHJWSA-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 411.46, ALogP 2.65, HBA 6, HBD 2, PSA 98.25, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccncc1
InChIKey: WGJLDGXBPUWGKB-BUVRLJJBSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: HMLYNSHDDHJYNW-SZXQPVLSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.48, ALogP 2.76, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCCCc3ccccc32)cc1
InChIKey: VXTQKDDVYKABOO-XUTLUUPISA-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 338.41, ALogP 3.32, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1
InChIKey: JIVJNOHXXSKWSA-CVKSISIWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.52, ALogP 2.94, HBA 6, HBD 1, PSA 97.3, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)c1
InChIKey: UPZHAFAEPFBISJ-VGOFMYFVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.26, ALogP 1.6, HBA 7, HBD 3, PSA 129.29, QED 0.48
Compound (SMILES): CCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: DMNXZOIAXPUZKV-KPKJPENVSA-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 223.3, ALogP 1.25, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: OYTXEQXDHCHESA-NGYBGAFCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.28, ALogP 2.06, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1
InChIKey: HXFBDUNKAVHCRG-OVCLIPMQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccsc1/C=N/N=C/c1sccc1C
InChIKey: AQSGGOLDOQGOAO-FNCQTZNRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-BPLVKSTGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1
InChIKey: FIOPZCORJSNENW-MHWRWJLKSA-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 286.33, ALogP 1.75, HBA 5, HBD 2, PSA 79.51, QED 0.65
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnccn2)c1O
InChIKey: ZRUBMUPYAHQRPT-FRKPEAEDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C=CCOc1ccccc1/C=N/NC(=O)Cc1ccc(C)cc1
InChIKey: RCNULWQFMOXYAC-XSFVSMFZSA-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 308.38, ALogP 3.25, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1
InChIKey: LIOQCTTVNWEFIH-DEDYPNTBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.27, ALogP 3.71, HBA 3, HBD 2, PSA 70.56, QED 0.56