lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(Cc2cc3cc(C)ccc3nc2O)C(=O)N(C)C)cc1
InChIKey: WZXJFTZNQLBLFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 3.94, HBA 4, HBD 1, PSA 65.9, QED 0.73
Compound (SMILES): Cc1nonc1C1CCCN1Cc1nc(-c2ccc(F)cc2F)oc1C
InChIKey: KKOATTGKQCLMBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.36, ALogP 3.96, HBA 6, HBD 0, PSA 68.19, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1
InChIKey: ZNPUCHJLCHSGTM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.38, ALogP 2.1, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1
InChIKey: NHLZNZCCQRQBQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.42, ALogP 3.86, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12
InChIKey: QEAGUQGAHXBMLP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.47, ALogP 3.33, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2n1
InChIKey: XUFJISGRUXKMPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.44, ALogP 3.6, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)C3=COCCO3)sc2c1
InChIKey: CBQUMPZSJWOQMO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.37, ALogP 0.77, HBA 7, HBD 2, PSA 120.61, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CC(=O)O
InChIKey: JKXLUHFYNUHVHI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.18, ALogP 3.02, HBA 3, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): Oc1nc2ccccc2n1CCCSc1cnc2ccccc2n1
InChIKey: NTCLOTIYKPORPK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 3.87, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): Cl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: DEDMCTLTMRFQDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.37, ALogP -0.04, HBA 6, HBD 4, PSA 103.59, QED 0.56
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)N1CCOCC1
InChIKey: FGSIAMSYJFDDED-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.4, ALogP 1.8, HBA 6, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1
InChIKey: FMQOPDYVNCVVTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.54, ALogP 5.32, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1
InChIKey: ULVJKEJNMYXWNC-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.59, ALogP 4.34, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)n3ccnc3C)ccc2c1
InChIKey: LNEWJKIHBLFKEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.98, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Cl
InChIKey: WLLGFKGONQFZNH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.75, ALogP 3.37, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1
InChIKey: ILONLGWGXYZRCO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.41, ALogP 2.94, HBA 6, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): c1ccc(-n2nnnc2CN2CCOCC2)cc1
InChIKey: IOBMFBXPJUNEJJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 245.29, ALogP 0.49, HBA 6, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DARRJPPMRSNDBK-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 2.18, HBA 5, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: WNOUQOQYGRWTRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.34, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1
InChIKey: VLXKKLBPHRIIRN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.34, ALogP 4.02, HBA 3, HBD 0, PSA 46.38, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(nc1N=C(S)Nc1ccccc1)CC(C)(CC)OC2
InChIKey: FOJSFYSVCCQUQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.52, ALogP 4.53, HBA 5, HBD 2, PSA 72.81, QED 0.33
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIKey: KOSGZVJZMUCTLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.45, ALogP 2.96, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: VGYHECUZUJAEFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIKey: YVZWXLQMUJGNQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.45, ALogP 3.24, HBA 5, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCN1
InChIKey: VXRONVNIWVPYLE-DUXPYHPUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.16, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C1CN(CC(=O)N2CCOCC2)c2ccccc2O1
InChIKey: MSKDIFMXNBOFGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 276.29, ALogP 0.27, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1
InChIKey: HEULRMMFXLYWJT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.46, ALogP 3.66, HBA 4, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): Cc1cccc(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: SQPSJIHOKIZGIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 0.58, HBA 8, HBD 2, PSA 94.08, QED 0.7
Compound (SMILES): O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: CGQOKKARJMHAJG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.36, ALogP 4.4, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): NC(=NOC(=O)CCCOc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: GPMUKEIZCUXRDG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.34, ALogP 2.62, HBA 6, HBD 1, PSA 117.05, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)O)cc1N=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: HXPZIFSWLLXYFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.25, ALogP 5.03, HBA 2, HBD 3, PSA 61.69, QED 0.41
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2N2CCCC2)cc1
InChIKey: CQPBUKNOOIVIBH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.54, ALogP 4.49, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N
InChIKey: YZHLLRXFAPBGJY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.83, ALogP 4.35, HBA 4, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): Oc1cc(-c2ccccc2)nc(SCc2ccccc2F)n1
InChIKey: IMKTYBPYNBZLAJ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.37, ALogP 4.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cc1ccc(NN=C(N)S)cc1Cl
InChIKey: VLXGALAZKXDBPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.71, ALogP 2.22, HBA 2, HBD 3, PSA 50.41, QED 0.31
Compound (SMILES): Cl.O=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: OEKQDJPIGCCOPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.34, ALogP 3.26, HBA 6, HBD 2, PSA 92.93, QED 0.6
Compound (SMILES): Cc1onc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIKey: WWCGFUOYNDFKIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.21, ALogP 3.16, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1
InChIKey: MEDCWZMCXFJAHF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 377.52, ALogP 4.31, HBA 7, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1
InChIKey: WSPVLDZLTRFCTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.58, ALogP 1.67, HBA 8, HBD 0, PSA 116.92, QED 0.55
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C)o1
InChIKey: WACSGEMXDSYVTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.37, ALogP 2.96, HBA 6, HBD 1, PSA 87, QED 0.77
Compound (SMILES): Cc1cccc(CSc2[nH]cnc3ncnc2-3)c1
InChIKey: XJVBAQUTZZPTRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.33, ALogP 2.91, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: ZSCFGJKUZUBHLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.39, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2
InChIKey: NSWYABDOFOPLSA-YFHOEESVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.22, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccs2)Sc2ccccc21
InChIKey: QXTHPKYWGFIJDZ-WQLSENKSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.34, ALogP 4.08, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CCOc1cc(C2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: ZRDXWHJGUPVIMM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.86, ALogP 4.99, HBA 5, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): Cc1snc(SCc2c(F)cccc2Cl)c1C#N
InChIKey: LXNBSQCNZCUDTP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.8, ALogP 4.41, HBA 4, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JISUWXTUODWXAA-JLHYYAGUSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.42, ALogP 6.55, HBA 2, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1Cl
InChIKey: VRAVNPQUNBQHSI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.82, ALogP 3.68, HBA 6, HBD 1, PSA 90.41, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)o1
InChIKey: HUFWVRPOOHGZAY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.59, ALogP 5.84, HBA 3, HBD 2, PSA 78.34, QED 0.36
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O
InChIKey: YSGNZOPZKWJALA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.6, ALogP 4.04, HBA 8, HBD 2, PSA 126.65, QED 0.33
Compound (SMILES): N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: LKDPZIJXVRJBQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.21, ALogP 3.82, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N
InChIKey: PEJRJQUKGKLAFJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.2, ALogP 2.57, HBA 4, HBD 2, PSA 91.22, QED 0.86
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccccc1Cl
InChIKey: QFEGXSKDDPDKHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.74, ALogP 3.99, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1C
InChIKey: JMDWGHPOWRAOAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3F)sc2c1
InChIKey: SQMVHBDARTZKJX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C
InChIKey: PTASUJNJZJOLMA-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.64, ALogP 4.82, HBA 6, HBD 1, PSA 72.8, QED 0.4
Compound (SMILES): COC(=O)Cc1cc(O)n2nc(C)nc2n1
InChIKey: JTCDEEYZJNCYAL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.2, ALogP -0.15, HBA 7, HBD 1, PSA 89.61, QED 0.71
Compound (SMILES): CN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIKey: GBOHLOVZXPKZEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 0.93, HBA 6, HBD 1, PSA 87.95, QED 0.66
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: QMFWYWDZCAZGFT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): C=CCN1C(=O)/C(=C/Nc2ccc(Cc3ccncc3)cc2)C(=O)NC1=S
InChIKey: UTFGRBFCIFXZRH-GHRIWEEISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 542.66 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.46, ALogP 2.4, HBA 5, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): CN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1
InChIKey: KESJKKREDHGMPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.32, ALogP 1.87, HBA 7, HBD 0, PSA 99.44, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O
InChIKey: SEBOABRDHUPRTF-JLHYYAGUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.31, ALogP 3.81, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)CSc1ncnc2sc3c(c12)CCC3
InChIKey: WWEQYTGVJNSWDR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.46, ALogP 3.89, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): CCCCCSc1nnc(N)s1
InChIKey: FWZCZBSIHYLSRI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.34, ALogP 2.4, HBA 5, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BAKUAHBBXAPDIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 3.75, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
InChIKey: XYXKUSWECOFVEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.45, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: FKOMJCFVDCQUNY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 204.18, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CC1
InChIKey: NRYCOPTUAJGUTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.43, ALogP 3.33, HBA 6, HBD 1, PSA 90.87, QED 0.6
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1
InChIKey: NMJUHKKJILUPJC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.56, ALogP 3.21, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(-c4cccs4)c3N)n2)cc1
InChIKey: CANUGVKYRMGANN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 354.46, ALogP 4.32, HBA 7, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1
InChIKey: SRMZYWQULLGZAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.75, ALogP 2.24, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: VYWSLLSIBNZWEN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 0, PSA 84.66, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: OYJMVHLIKDXBGM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.94, ALogP 3.47, HBA 5, HBD 1, PSA 46.5, QED 0.69
Compound (SMILES): COc1ccc2nc(C)cc(C(=O)O)c2c1
InChIKey: WCSVELHYERJCLA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.22, ALogP 2.25, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KASUUNKGVPMFBE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.52, ALogP 2.25, HBA 8, HBD 2, PSA 112.06, QED 0.42
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3nccs3)no2)c1
InChIKey: QOOLPNCQZJWBQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 3.6, HBA 6, HBD 0, PSA 68.46, QED 0.67
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VTODYKQBSVCZCS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: HCJIEHCGUMIKFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.42, ALogP 4.95, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=c1oc2cc(Cl)ccc2n1CSc1nc2ccccc2s1
InChIKey: OICMGNHGKFDEQY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.84, ALogP 4.61, HBA 6, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCc2ccccc2C1
InChIKey: SBFMNIWGCRSQQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC(C)O1
InChIKey: JMVYXOPKPKIJOX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.5, ALogP 2.09, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: FPYCANZRYOYAGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.43, ALogP 2.13, HBA 6, HBD 3, PSA 118.75, QED 0.5
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
InChIKey: RAXSRXPPZMFAJO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.07, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): N#CNc1nc(O)cc(O)n1
InChIKey: SPAJGBOXQITFMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 152.11, ALogP -0.22, HBA 6, HBD 3, PSA 102.06, QED 0.38
Compound (SMILES): COc1cc2nc3c(O)n(CCN4CCOCC4)cnc-3c2cc1OC
InChIKey: XCRSIYLOPCLMNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 1.59, HBA 8, HBD 1, PSA 81.87, QED 0.74
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1
InChIKey: YBIAJRXLECDNJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.54, ALogP 2.75, HBA 6, HBD 2, PSA 89.46, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc(O)c2c(n1)CCCC2
InChIKey: NGILCRQFTVHNPA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.87, ALogP 3.75, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)s1
InChIKey: DOWVXXIZMLAKRY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O
InChIKey: KCJCXYWRBBZWRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.41, ALogP 0.7, HBA 8, HBD 1, PSA 90.92, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: SEUIHLKVUDWQMQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.31, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOc1ncccc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIKey: NTKCVZWBUUFTHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 3.56, HBA 6, HBD 0, PSA 78.63, QED 0.52
Compound (SMILES): Fc1ccccc1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: LLWHFCREIKFHTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 4.95, HBA 2, HBD 2, PSA 27.63, QED 0.29
Compound (SMILES): Cc1c(C)n(CC(O)CN(CCO)CCO)c2ccccc12.Cl
InChIKey: BSTNUPPMQQLROZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.41, ALogP 0.91, HBA 5, HBD 3, PSA 68.86, QED 0.68