lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1cc(C(=O)NCCc2ccccc2)no1
InChIKey: NLDKVZGTYPLOGE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 272.35, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(C)ccc2OC)c(OC)cc1Cl
InChIKey: BNRXUCMDXNDKLE-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.84, ALogP 3.48, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: JYYMPQMWOVXMDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.2, ALogP 1.26, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1
InChIKey: JDCBDIVEQMLPBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1
InChIKey: UYQAITQKGOMXCK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.24, ALogP 3.68, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(N)=S)cc1
InChIKey: IETJMRDFWVXWMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.29, ALogP 1.41, HBA 2, HBD 2, PSA 41.29, QED 0.7
Compound (SMILES): Cc1cc(C)c2c3c(sc2n1)C(=O)N(C)CC(=O)N3
InChIKey: XGMJWZPXAAFRDH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 275.33, ALogP 1.94, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccccc2C)c1=O
InChIKey: LWZQNUZCUYWGBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 3.17, HBA 5, HBD 0, PSA 61.07, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1OC
InChIKey: BEEYEJORAHPGAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 92.2, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: KNIYTMDMZGATPO-GZTJUZNOSA-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 367.38, ALogP 2.55, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccn2)c1
InChIKey: DFKAENWTQAZWHD-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 336.41, ALogP 2.36, HBA 5, HBD 1, PSA 77.52, QED 0.8
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1CO)c1ccccc1
InChIKey: QQCWYIDJNFDUTE-ATVHPVEESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 2.03, HBA 4, HBD 2, PSA 82.78, QED 0.82
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCN(C(=O)c2ccco2)CC1
InChIKey: LHFPPEQMQKUHES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.42, ALogP 3.38, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: OXQLRWHGBGNNIH-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 376.46, ALogP 4.46, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=N)Nc1nc(C)cc(C)n1
InChIKey: VZGLGTUOFFDSFE-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  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 277.42, ALogP 3.34, HBA 3, HBD 2, PSA 64.9, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1
InChIKey: PWGJQDFGCFHWLV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 361.4, ALogP 3.8, HBA 5, HBD 2, PSA 81.78, QED 0.69
Compound (SMILES): Cc1ccc(-n2cnc3ncnc(-c4ccccc4)c32)cc1
InChIKey: FJRUPQZEHAMSRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: SSCHLLMRHZRHQK-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 410.5, ALogP 2.86, HBA 7, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIKey: STFNAPXAWAEXNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.4, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1)Nc1nnc(C2CC2)s1
InChIKey: OXYPNTKVQHQDSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.4, ALogP 3.15, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)Sc1nc(O)c2sccc2n1
InChIKey: LVJKNCGAXLDSGQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.33, ALogP 2.9, HBA 5, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XIJSWZYKEKNKCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.49, ALogP 1.94, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC
InChIKey: YOEKDBGJPDJSPD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.5, ALogP 4.49, HBA 8, HBD 1, PSA 82.57, QED 0.52
Compound (SMILES): Cc1c(NCc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: RBRUNMCBCIQEMB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 2.97, HBA 5, HBD 2, PSA 67.64, QED 0.6
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc2n(c1=O)CCS2
InChIKey: COWHMGVDJSMPII-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.31, ALogP 0.61, HBA 6, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): CCOc1cc(NC(=O)c2cccc(F)c2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: NXUQOLIJASRJGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.56, ALogP 4.56, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): CCc1ccccc1OCC(=O)N(CC)CC(=O)NCc1ccc(F)cc1
InChIKey: RSQVYCHSSTZOEW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.44, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(NCc1ccccn1)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: CRAVIOVFRYHCES-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.76, ALogP 2.64, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): Cc1ccc(CN2CCN(c3ccccc3)CC2)o1.O=C(O)C(=O)O
InChIKey: IKYWJDNOSWFBCN-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 256.35, ALogP 2.91, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIKey: HENCHDCLZDQGIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.26, ALogP -2.4, HBA 9, HBD 3, PSA 177.9, QED 0.44
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC(CO)(Cc3ccccc3)CC2)c1
InChIKey: ZCHHIGZJMOCUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.49, ALogP 3, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CNCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O
InChIKey: JEILQYZJCYDQNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.39, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCCN2CCCC2=O)c1
InChIKey: OKQQWSQIDWFFPP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 0.99, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: LHDOHFGVTGMBDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 3.34, HBA 7, HBD 0, PSA 80.81, QED 0.44
Compound (SMILES): CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UAOARGPZPHQBLE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.94, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: JYOSDMVKLIQZIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.37, ALogP -0.16, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1
InChIKey: DSJBCAZKAGRZFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.61, ALogP 1.94, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UJDYPVKRMKBGSX-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 367.83, ALogP 3.1, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: UFJGFNHRMPMALC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1 by Lineweaver-Burk plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.32, ALogP 3.33, HBA 5, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1
InChIKey: QJTTZEMRSNNKTB-XXUDMDFOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.51, ALogP 2.51, HBA 5, HBD 2, PSA 114.09, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: IJVVDBRDCKUZJA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.55, ALogP 5.06, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): Cn1c(Oc2ccc(F)cc2F)c(C=O)c2ccccc21
InChIKey: RGESBTLCWJTUDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.27, ALogP 4.06, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GMZDQAJQFAQDJE-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 340.4, ALogP 3.14, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)o1
InChIKey: MKZACRBXGLKRBT-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 329.31, ALogP 2.31, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): Cc1c2c(c(C)n1C)C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C2=O
InChIKey: ZASFZKQGAKTRCC-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 379.5, ALogP 3.79, HBA 3, HBD 1, PSA 54.34, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2
InChIKey: RJUNCTNJMPISAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.42, ALogP 3.76, HBA 6, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): C=CCNc1oc(COc2ccc(C)cc2)nc1C#N
InChIKey: IFNQJHYWGFMCOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 3.03, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): O=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1
InChIKey: GCCNVCPDRHLNBJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.44, ALogP 2.31, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1cccc2sc(NC(=O)CSCc3ccccc3)nc12
InChIKey: DANKWMVUMSFTLF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.46, ALogP 4.48, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIKey: LOOKSXQWHUIKFN-AVZNFENQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 462.51, ALogP 4.06, HBA 3, HBD 2, PSA 90.47, QED 0.45
Compound (SMILES): COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1
InChIKey: SJOLYNKNXMKTRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 304.38, ALogP 2.22, HBA 7, HBD 0, PSA 72.96, QED 0.73
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32
InChIKey: DHRKOJGGANVYPS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.32, ALogP 4.47, HBA 4, HBD 2, PSA 61.37, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: JUHBAVDRLGEFCZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.4, ALogP 2.43, HBA 7, HBD 1, PSA 95.07, QED 0.59
Compound (SMILES): CCCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIKey: LSWZSXFGDDEGJK-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 331.35, ALogP 2.65, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)c2ccccc2C(=O)O)c1
InChIKey: GVSLNMMHEAMXAJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.26, ALogP 2.92, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1
InChIKey: ZHSIQGCZRNVATM-CCEZHUSRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1c(N(C)C(=O)COc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C
InChIKey: PRXCHSACUJRURE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.47, ALogP 3.68, HBA 5, HBD 0, PSA 56.47, QED 0.51
Compound (SMILES): CC(C(=O)N1CCCc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIKey: NKNFPVOPLUIORL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.38, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: MVXNOQOLPLZMJF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.35, ALogP 2.6, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1CCOC
InChIKey: IAQNFZTWPYOYGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.46, ALogP 3.96, HBA 5, HBD 1, PSA 55.73, QED 0.67
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: SMPXBGMSYNGXDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.87, ALogP 2.5, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(NCC(=O)N1CC(O)CC1C(=O)N1CCCC1C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: IDXJAXIOCRYILM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.56, ALogP 1.61, HBA 7, HBD 2, PSA 125.48, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3cccc(Cl)c3)SC2)c1C
InChIKey: RNMBUROXTFEIFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.9, ALogP 4.38, HBA 6, HBD 2, PSA 78.84, QED 0.76
Compound (SMILES): COC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIKey: CQGGRWOTPHIAKS-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 314.3, ALogP 0.76, HBA 8, HBD 0, PSA 88.24, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C
InChIKey: OXICZWYGYDPQED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.5, ALogP 2.77, HBA 8, HBD 1, PSA 140.33, QED 0.4
Compound (SMILES): CCN(C(=O)c1cc2cccc(OC)c2oc1=O)C1CCCCC1
InChIKey: FYLJCVRDHUVZFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: ZSTOVANBKFJIHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.08, HBA 5, HBD 1, PSA 77.62, QED 0.48
Compound (SMILES): CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: FIIBZXMENRGGGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.51, ALogP 4.26, HBA 4, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)ON=C1c2ccccc2-c2ccccc21
InChIKey: GEPKWJCNDLTAMZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.36, ALogP 4.29, HBA 4, HBD 0, PSA 47.89, QED 0.42
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(F)cc4)cnc32)c1
InChIKey: GNYABQSVXARFBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.34, ALogP 2.17, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): CSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: QDZQMZUUSMZLCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 1, HBA 5, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): CCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1
InChIKey: MFVHXIJQHUEMER-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 370.43, ALogP 4.2, HBA 6, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1
InChIKey: HOMHZRXKFFIZCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.37, ALogP 2.86, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC1
InChIKey: XIBGHVFSFIIJHR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 481.6, ALogP 1.6, HBA 8, HBD 1, PSA 125.71, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)NCC1CCCO1)n2C
InChIKey: ATWXEOSOTJCWAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.53, ALogP 2.56, HBA 7, HBD 1, PSA 87.26, QED 0.5
Compound (SMILES): c1ccc(Oc2cc(-n3cncn3)ncn2)cc1
InChIKey: FVYVEGMVJBBCAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.24, ALogP 1.85, HBA 6, HBD 0, PSA 65.72, QED 0.7
Compound (SMILES): COc1cc(-c2csc(N3CCOCC3)n2)cc(OC)c1OC
InChIKey: WJCPZTRMLONRDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.41, ALogP 2.67, HBA 7, HBD 0, PSA 53.05, QED 0.84
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCC1CCCO1
InChIKey: PJEVFPIJDMZCKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.4, ALogP 0.33, HBA 8, HBD 1, PSA 103.93, QED 0.67
Compound (SMILES): CC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)CC1
InChIKey: IQNVJONXQODEST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.54, ALogP 2.4, HBA 7, HBD 1, PSA 86.63, QED 0.84
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1
InChIKey: DWLRRWJAGWDNHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.17, ALogP 2.14, HBA 5, HBD 1, PSA 85.6, QED 0.84
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: IDVSLBSDOMDMTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.82, ALogP 4.34, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCCc1ccccc1
InChIKey: YTPTULOUXJQEMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 32634 nM (pChEMBL 4.489999771118164)
Descriptors: MW 347.37, ALogP 2.5, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): Nc1nc(N2CCCCC2)c(C=O)c(N2CCCCC2)n1
InChIKey: WZTGLILZTYIPPG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 289.38, ALogP 1.85, HBA 6, HBD 1, PSA 75.35, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1
InChIKey: ZJRKNAQJRRIYLN-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 400.51, ALogP 1.71, HBA 7, HBD 3, PSA 109.3, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)nc1C
InChIKey: IUUOOVWACRMKTQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 2.31, HBA 10, HBD 1, PSA 116.07, QED 0.61
Compound (SMILES): COc1ccc(N2CCCC2=N)c(OC)c1.Cl
InChIKey: SZFXBRFSVYBISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.27, ALogP 2.28, HBA 3, HBD 1, PSA 45.55, QED 0.85
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)N=C(S)N2)CC1
InChIKey: IZNXOJBUZYLFRE-MJGOQNOKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.6, ALogP 3.22, HBA 5, HBD 2, PSA 71, QED 0.51
Compound (SMILES): CCOc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OCC
InChIKey: IZYIQQRINVUYPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.47, ALogP 4.7, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1
InChIKey: PRLTXVOLFJIINC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 259.26, ALogP 2.05, HBA 5, HBD 0, PSA 65.37, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIKey: FAWSXQLZJXAROC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.39, ALogP 2.38, HBA 6, HBD 2, PSA 110.8, QED 0.78