lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/Nc2ccccc2[N+](=O)[O-])C1
InChIKey: BLJLQRKYWHELPR-OBGWFSINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.35, ALogP 4.3, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccncc1
InChIKey: OXORPMPLPMXZQH-SILNSSARSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.3, ALogP 1.17, HBA 5, HBD 2, PSA 110.58, QED 0.71
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C=C(/O)c1ccco1
InChIKey: DBIANFQUPCKYFW-MYWVIAIHSA-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 272.26, ALogP 3.8, HBA 5, HBD 1, PSA 88.87, QED 0.4
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccco2)S/C1=N/c1ccc(OC)cc1
InChIKey: PJISWKBBHQWKMQ-MPOVVXLQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 4.3, HBA 5, HBD 0, PSA 55.04, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1
InChIKey: HYXIGUAUIYZRCA-LQKURTRISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.53, ALogP 4.03, HBA 5, HBD 1, PSA 91.73, QED 0.32
Compound (SMILES): COc1ccc(/N=C/c2c(C)n[nH]c2O)cc1
InChIKey: FKZNTHWJQQTYTH-NTUHNPAUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 231.25, ALogP 2.18, HBA 4, HBD 2, PSA 70.5, QED 0.8
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC
InChIKey: GPJLJTOXKYVIPJ-UBKPWBPPSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.29, ALogP 1.43, HBA 9, HBD 2, PSA 137.79, QED 0.46
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2cccc(C)c2)c1
InChIKey: VNCJEPFSMBRJPT-UDWIEESQSA-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 355.39, ALogP 2.58, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccco1
InChIKey: UOBUXBNSIUGAKV-MOPJDAFUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): Clc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1
InChIKey: GOQHIFKAVZWOII-AWQFTUOYSA-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 312.76, ALogP 3.39, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(Br)cc1
InChIKey: WSCPIIKPPACVIG-RQZCQDPDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 382.06, ALogP 3.98, HBA 2, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(C)nn2C1c1ccc(C)cc1
InChIKey: ROJUWECBBIWTBR-JQIJEIRASA-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 312.37, ALogP 3.4, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): COc1ccc2ccc(OC)c(/C=N/n3cnnc3)c2c1
InChIKey: WZEKFMKQSSBZTQ-QGMBQPNBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.3, ALogP 2.33, HBA 6, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1CN1CCOCC1
InChIKey: HGLBRJFCICUIKQ-LPYMAVHISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.32, ALogP 3.05, HBA 5, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)C(=O)N/N=C(\C)c1cccc(O)c1)c1cccc(O)c1
InChIKey: CRQYGHDOMCMKLL-AYKLPDECSA-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 354.37, ALogP 1.48, HBA 6, HBD 4, PSA 123.38, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: WPDMXXBPALIJAO-UFWORHAWSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94087 nM (pChEMBL 4.026000022888184)
Descriptors: MW 437.09, ALogP 3.82, HBA 5, HBD 1, PSA 67.48, QED 0.62
Compound (SMILES): COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1
InChIKey: OZGUBQHQKJKTEI-JJIBRWJFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.57, ALogP 2.42, HBA 7, HBD 0, PSA 78.34, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: LMYPWVZENDUGHJ-TURZUDJPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.65, ALogP 4.04, HBA 6, HBD 2, PSA 77.4, QED 0.45
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)c1
InChIKey: IFICMIQELDFYSV-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.39, ALogP -0.42, HBA 7, HBD 2, PSA 108.3, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2nccnc2c1
InChIKey: FWKKEUUZMZHINJ-SRZZPIQSSA-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 343.39, ALogP 1.99, HBA 6, HBD 2, PSA 105.57, QED 0.64
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: HQWKXTOANKDROA-WYMPLXKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.51, ALogP 2.1, HBA 10, HBD 3, PSA 156.14, QED 0.24
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIKey: KXFLYZGPXRZFQJ-WQRHYEAKSA-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 300.36, ALogP 2.99, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): C/C(CC(=O)NCC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br
InChIKey: BXGOGVRENCSPJA-CIAFOILYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.2, ALogP 3.55, HBA 4, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): CC(C)NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: NCHIYFHYEBZJQW-OVCLIPMQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.37, ALogP 2.37, HBA 2, HBD 3, PSA 52.21, QED 0.45
Compound (SMILES): O=C1/C(=N\c2cccc(Cl)c2)CC(c2ccc(Cl)cc2)N1c1cccc(Cl)c1
InChIKey: JQHPQOGMXVPYEK-QOMWVZHYSA-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 429.73, ALogP 6.9, HBA 2, HBD 0, PSA 32.67, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: UIPIRPSFXHQIOT-AFUMVMLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 3.91, HBA 4, HBD 2, PSA 79.37, QED 0.4
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: QKBVQLQYPZQKGR-CPNJWEJPSA-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 316.84, ALogP 2.83, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: LYZYSDXWWKZWHH-WYMPLXKRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.37, ALogP 3.54, HBA 6, HBD 1, PSA 86.22, QED 0.3
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: VFPVAXMPEMYKED-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.36, ALogP 3.72, HBA 4, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1
InChIKey: MLPFDRVYCKZVEL-SYZQJQIISA-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 271.11, ALogP 2.48, HBA 5, HBD 0, PSA 52.3, QED 0.81
Compound (SMILES): O=C1N=C(N/N=C/c2ccco2)SC1Cc1ccccc1
InChIKey: BJMSPELDKZUYRY-MHWRWJLKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.36, ALogP 2.44, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccccc1N
InChIKey: VBCAVOJJTNJKOG-VCHYOVAHSA-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 290.37, ALogP 1.68, HBA 4, HBD 3, PSA 96.58, QED 0.45
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C
InChIKey: DNJOVXUVFSRMNW-UDMRANMTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.39, ALogP 0.71, HBA 11, HBD 2, PSA 153.49, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2cnnc2S)cc1
InChIKey: VIICNTOGPGVCNL-VZUCSPMQSA-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 249.26, ALogP 1.36, HBA 7, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1-c1ccccc1
InChIKey: YEUASDOIKVTNMN-QGMBQPNBSA-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 364.33, ALogP 1.26, HBA 10, HBD 2, PSA 150.25, QED 0.4
Compound (SMILES): C/C(=N\OCC(=O)NCC(F)(F)F)c1cc2ccccc2o1
InChIKey: LWXQVAPQHBLYOX-DJKKODMXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.26, ALogP 2.85, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C
InChIKey: CMMOEVIGAOHBPR-SSDVNMTOSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.93, ALogP 3.99, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: HJXMYWYCENPIDN-RPPGKUMJSA-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 401.39, ALogP 4.84, HBA 4, HBD 2, PSA 66.63, QED 0.46
Compound (SMILES): Oc1ccc(/C=N\Nc2cnnc(O)c2Cl)c(O)c1
InChIKey: FEYWOMLXNOVYFL-PQMHYQBVSA-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 280.67, ALogP 1.69, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): Cc1ccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc1
InChIKey: ZHUPCSQDXOASKM-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3578 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)N/N=C/c1cccs1
InChIKey: FYRRJIFTXHCOBN-MHWRWJLKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.37, ALogP 2.53, HBA 6, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: LLLKPBIGYPDWAN-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.39, ALogP 4.37, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2cccnc12
InChIKey: HXEQCFJCNGNYNK-QPNANDPSSA-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 368.44, ALogP 3.08, HBA 5, HBD 1, PSA 83.89, QED 0.67
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(C=O)c1-c1ccccc1
InChIKey: YUJCMNBZKNWCFD-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 3.63, HBA 5, HBD 0, PSA 58.97, QED 0.35
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1
InChIKey: PBJICDHTPKMZNO-WSDLNYQXSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.41, ALogP 2.29, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): COc1ccc(C/C(C)=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: BTFSTYQHKDKRCA-WOJGMQOQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.34, ALogP 2.53, HBA 6, HBD 2, PSA 79.63, QED 0.65
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O
InChIKey: AFVQWACNDYRWJK-OCSSWDANSA-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 522.63, ALogP 4.74, HBA 8, HBD 1, PSA 94.17, QED 0.14
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1
InChIKey: ZRSAVKRTSKDRLT-GZTJUZNOSA-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 378.48, ALogP 1.96, HBA 5, HBD 3, PSA 94.03, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: LCUBSUMPOWCHHE-OVCLIPMQSA-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 294.76, ALogP 3.17, HBA 4, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1
InChIKey: NQIWEFWEJAQVMA-FYJGNVAPSA-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 388.27, ALogP 2.91, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C
InChIKey: HLAFEYIEKYZTEB-CNHKJKLMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 2.95, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIKey: VAAGMFPQHFOGJP-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.31, ALogP 2.08, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2Br)no1
InChIKey: BHFUSBIVVNIJTA-VGOFMYFVSA-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 308.14, ALogP 2.51, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RBWFMAZMPCMMDJ-JVCXMKTPSA-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 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1O
InChIKey: YXDKCCAMLHXTCX-CXUHLZMHSA-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 350.36, ALogP 1.78, HBA 7, HBD 3, PSA 147.92, QED 0.43
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1
InChIKey: IRZLLOQNQDTOFR-FYWRMAATSA-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 242.28, ALogP 2.07, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CNc2ccccc2OC)C1
InChIKey: LCNFAOVEZAENHQ-OSGFXRFRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.43, ALogP 3.51, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): COc1ccc(NCC(=O)N/N=C(\C)c2cc3ccccc3o2)cc1
InChIKey: TZRKIMMKWJCKMZ-FYJGNVAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.39, HBA 5, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)o1
InChIKey: SMBYWWDWICBTLR-FEPROMLASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 3.02, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(CC)CC
InChIKey: DZADBAPGZGILAQ-FYJGNVAPSA-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 365.78, ALogP 3.99, HBA 4, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1O
InChIKey: CAWJVIUCVHQNOI-QGOAFFKASA-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 361.42, ALogP 1.7, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: BFJZKGUURAWRPN-LSFURLLWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.44, ALogP 1.83, HBA 8, HBD 2, PSA 143.88, QED 0.31
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1O
InChIKey: FXFFYZQCTRNTHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 2.52, HBA 7, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cccc2ccccc12
InChIKey: DSESAYNXBASOEQ-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.31, ALogP 3.51, HBA 3, HBD 1, PSA 54.6, QED 0.59
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIKey: VUSYZTWJLNVIJE-DJKKODMXSA-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 349.45, ALogP 3.82, HBA 6, HBD 0, PSA 72.8, QED 0.47
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1
InChIKey: FYJNZHPFVLWURE-CAPFRKAQSA-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 337.85, ALogP 3.89, HBA 4, HBD 1, PSA 53.93, QED 0.39
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: YGICDMFMXUOUDB-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.32, ALogP 3.19, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): CC(/C=N/Nc1nc2ccccc2[nH]1)=C\c1ccccc1
InChIKey: MJFYHRZGUJYCJC-GTSFMQCKSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.34, ALogP 4.06, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: PKFHOEWXGMOZSQ-BRJLIKDPSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 3616 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.29, ALogP 3.73, HBA 5, HBD 2, PSA 88.38, QED 0.45
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)s1
InChIKey: IIKSNYJHBPELFK-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.46, ALogP 3.87, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: DXOCXLQDKQTJNK-FRKPEAEDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.14, ALogP 3.94, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccc(N2CCCC2=O)c1
InChIKey: YVANSJNWVOOCFX-XDHOZWIPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.35, ALogP 2.49, HBA 5, HBD 1, PSA 104.91, QED 0.51
Compound (SMILES): C/C(=N/NC(=O)c1ccc2[nH]cnc2c1)c1cccs1
InChIKey: SPLVKFWDZYZSKR-MFOYZWKCSA-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 284.34, ALogP 2.78, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccc(Br)c3)nc2n1
InChIKey: JTADNKXPMRXHMA-QGMBQPNBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.31, ALogP 2.75, HBA 7, HBD 1, PSA 84.54, QED 0.39
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: UJCXWNVXRNXTAK-YDZHTSKRSA-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 372.45, ALogP 4.43, HBA 5, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)o1
InChIKey: YOLDQXCILDHLMH-QGMBQPNBSA-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 296.33, ALogP 2.12, HBA 4, HBD 0, PSA 62.88, QED 0.48
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: WYEABKWBCUMEKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.73, ALogP 2.73, HBA 6, HBD 2, PSA 114.06, QED 0.49
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(C)cc2)C1
InChIKey: VEDADSDCXQAJLF-CZIZESTLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.41, ALogP 3.78, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: DSLZVRPZJZIDJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 201.27, ALogP 2.24, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1cccc(O)c1
InChIKey: UIWAENNIZOZFOQ-CIAFOILYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.81, ALogP 3.49, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: WWCLUYJYYQVKKL-YBFXNURJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.38, ALogP 2.25, HBA 5, HBD 1, PSA 84.31, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1
InChIKey: QCFVUGDGCMBHAM-VCHYOVAHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.35, ALogP 1.23, HBA 5, HBD 2, PSA 86.94, QED 0.62
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br
InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5645.27 nM (pChEMBL 5.25)
Descriptors: MW 425.3, ALogP 3.43, HBA 6, HBD 4, PSA 102.15, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O
InChIKey: NQILGDNITPLVSI-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.36, ALogP 1.86, HBA 7, HBD 2, PSA 101.63, QED 0.55
Compound (SMILES): CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O
InChIKey: NAVKFCDCICVMQS-XMHGGMMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.64, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
InChIKey: PVIDJCORVZJLET-CIAFOILYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.49, ALogP 3.05, HBA 8, HBD 3, PSA 125.8, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cn1
InChIKey: MHPUMMFRQOBIGW-CDSSSQJSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.31, ALogP 2.73, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=O)=C1O
InChIKey: NGPVXSHQFQTUKC-CNHKJKLMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.31, ALogP 1.89, HBA 6, HBD 3, PSA 127.15, QED 0.44
Compound (SMILES): COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: LFMYWYNDAQDDNA-SSDVNMTOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.39, ALogP 2.42, HBA 9, HBD 0, PSA 100.33, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: VVAUYPRMDCDXCW-DJKKODMXSA-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 376.21, ALogP 2.03, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC
InChIKey: DZHKCOCZYQVFIV-MFOYZWKCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.31, ALogP 2.76, HBA 7, HBD 2, PSA 123.29, QED 0.45