lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1
InChIKey: GFBBEJWSQGQSEB-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 307.43, ALogP 3.12, HBA 4, HBD 1, PSA 45.84, QED 0.91
Compound (SMILES): CCc1cc(C(=O)OC)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: CYHGZIVWKOOGOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.39, ALogP 2.41, HBA 5, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccsc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: WBKKVKRUCJMVHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1scc(C(=O)NN=C(S)NCC2CCCO2)c1-c1ccccc1
InChIKey: DQWDMCWMDQSIFY-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 375.52, ALogP 3.42, HBA 4, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1
InChIKey: OYQJNUZLJJABAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.49, ALogP 4.85, HBA 3, HBD 1, PSA 28.41, QED 0.56
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2)CC1
InChIKey: HPTWYUDUAIRGAN-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 416.56, ALogP 3.79, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1ccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)cc1
InChIKey: SVBUYRRKZIEACE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.39, ALogP 3.83, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: ZHNDTVVVSUSOET-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 403.46, ALogP 0.9, HBA 7, HBD 0, PSA 98.57, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: BULBJBVKVQSFBW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.37, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1Cl
InChIKey: ATRHFXRGWPUVPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.79, ALogP 3.38, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccccc1CCNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIKey: VETWMRKAIAECLI-PGMHBOJBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 3.22, HBA 4, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BWOQIIJZDUKDPB-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 426.9, ALogP 4.76, HBA 5, HBD 0, PSA 81.27, QED 0.36
Compound (SMILES): O=C(NCCc1cccs1)C(c1ccccc1)c1ccccc1
InChIKey: YUXQHRXMMVLUFX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.45, ALogP 4.24, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): COc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: MYQMQOYYEOPWRY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.31, ALogP 2.28, HBA 6, HBD 0, PSA 98.98, QED 0.45
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIKey: JODKTVVABYJRKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.64, ALogP 3.88, HBA 8, HBD 1, PSA 97.77, QED 0.33
Compound (SMILES): CNP(=O)(Oc1ccccc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: DBUAJLPJJLNVRX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.36, ALogP 4.38, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2cccnc2)nc1
InChIKey: UCFUIDAZEIFLQV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.77, ALogP 4.57, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)CN1CCOCC1.Cl
InChIKey: ZIKGYVKUGGQFPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: KGMJPGQYAZRDSB-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 338.3, ALogP 1.8, HBA 6, HBD 3, PSA 146.84, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F
InChIKey: NEFNHDKUCIZDQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.24, ALogP 3.39, HBA 8, HBD 1, PSA 150.91, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1cc(O)nc2ccccc12)Nc1ccccc1Br
InChIKey: SGOQWTRQIGVPDX-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 480.32, ALogP 4.58, HBA 5, HBD 2, PSA 95.67, QED 0.42
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: ZAAZJKGIODLMTJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.36, ALogP 4.12, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(C)N(C(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1)C(C)C
InChIKey: QDFNKVTTWPELCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.46, ALogP 3.55, HBA 5, HBD 0, PSA 75.36, QED 0.84
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCc2ccccc21
InChIKey: SMJPTEVNGAUPAF-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.46, ALogP 2.08, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIKey: SWIWCZQXJGIMDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.43, ALogP 3.75, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1
InChIKey: OVPNHOVNAFZNBK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 3.34, HBA 7, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): c1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: XIZHMMRUAFMWAJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 248.35, ALogP 3.22, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1
InChIKey: BQGSCCZXTRXZQA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 2.05, HBA 5, HBD 0, PSA 80.06, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: JIPMWIBXIRTMPG-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 367.32, ALogP 1.46, HBA 7, HBD 2, PSA 119.75, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(O)n2)cc1
InChIKey: ZHZKSYJTRPXRJR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 439.49, ALogP 3.85, HBA 8, HBD 3, PSA 121.64, QED 0.29
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C(C)C)cc1
InChIKey: RJYFNVNZKNNHMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 3.23, HBA 5, HBD 0, PSA 83.72, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIKey: DEDPOWKCMUNVBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.65, ALogP 4.64, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: FFZUSEUDGXQUGA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.6, ALogP 3.79, HBA 8, HBD 1, PSA 91.32, QED 0.5
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C)c1CC
InChIKey: GRDBFAQRWZTTQG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.47, ALogP 2.94, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: JQFLBWOTCPQTOP-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 334.44, ALogP 2.93, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1
InChIKey: VKKPSTNNWLZUQM-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 383.38, ALogP 4.19, HBA 5, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: RTCFCSGOPTVXMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466, ALogP 3.06, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IEIGNRXIDVEKEK-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 331.42, ALogP 3.04, HBA 6, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O
InChIKey: TYAJZWFLTFWQPX-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 354.45, ALogP 2.73, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): CC1CN(C(=O)C(C)N2CCN(c3ccccc3Cl)CC2)CC(C)O1
InChIKey: QZSPCUHRAOVRIO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.9, ALogP 2.49, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C
InChIKey: WQUDFRHRBHJOGE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 3.97, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1
InChIKey: ZTMPSYJTWZSYQU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.44, ALogP 2.87, HBA 5, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1OC
InChIKey: QKAXBAPLZFMBAR-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5241 nM (pChEMBL 5.281000137329102)
Descriptors: MW 415.49, ALogP 2.48, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FWOUZRNEKCOGOQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.33, ALogP 2.43, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIKey: LKXFEAKPCBODPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccccc2F)cc1
InChIKey: WUYVEPLOPIOWLY-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 278.33, ALogP 3.86, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Fc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIKey: UYEWESFPTVLZDS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.4, ALogP 3.55, HBA 2, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21
InChIKey: LMDSUUCCWHLRAC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.36, ALogP 3.01, HBA 4, HBD 1, PSA 60.06, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCN2C3=NC[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: GXEQVDDKZOYKFG-QFBILLFUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.4, ALogP 3.18, HBA 5, HBD 2, PSA 68.17, QED 0.68
Compound (SMILES): CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: UYBKIDBXIWDHQS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.43, ALogP 3.44, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: KRFPREPGGHPLOB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.7, ALogP 1.94, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(NC2CCCC2)c2ccncc12
InChIKey: ZURVPYGUMUJFBD-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 257.29, ALogP 3.5, HBA 4, HBD 1, PSA 68.06, QED 0.67
Compound (SMILES): N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21
InChIKey: HYEGCIFIULAWCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: ZHRFEFSAGNFATC-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 347.4, ALogP 3.85, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2
InChIKey: IASBHTULHNVZCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.54, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZCDOTLXOYVMHGM-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 398.46, ALogP 3.13, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CN(Cc1nc(-c2cccs2)no1)CC1(N2CCOCC2)CCCCC1
InChIKey: WMWFCRJGPUYPQZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.53, ALogP 3.27, HBA 7, HBD 0, PSA 54.63, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(S)nnc1Cc1cccs1
InChIKey: JSQXPLUBCGWMHF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.41, ALogP 3.22, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nn1cnnc1
InChIKey: FRVMKXGHMOBBFW-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.3, ALogP 2.22, HBA 6, HBD 1, PSA 96.74, QED 0.59
Compound (SMILES): O=Cc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: OFUUYKAZFQDERO-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 274.35, ALogP 2.46, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1
InChIKey: OABKLXSTDIQNIN-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 310.36, ALogP 4.27, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): CCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CCTQLXOXXUOPAF-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 377.47, ALogP 0.69, HBA 8, HBD 0, PSA 90.09, QED 0.58
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: MNQYKDVMEUOWIZ-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 468.58, ALogP 2.83, HBA 6, HBD 0, PSA 84.74, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl
InChIKey: HGSAUDKDAPIOMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.76, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
InChIKey: XZTORESXYKRJHH-VMPITWQZSA-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 309.4, ALogP 3.08, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): Cl.OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
InChIKey: MVCBFPDJWSQMNY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.41, ALogP 3.26, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): CC(C)C(O)(CC#CCN1CCCC1)c1ccccc1.Cl
InChIKey: ZZYFYDPBGJIBFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.4, ALogP 3.02, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1
InChIKey: IQBDFUCXGDSSMJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 278.74, ALogP 2.7, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: AUDOEQZVGSMPAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.52, ALogP 5.37, HBA 6, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCCCOc1ccccc1NC(=O)c1scc2c1OCCO2
InChIKey: OOHFPLKRWFALDZ-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 333.41, ALogP 3.95, HBA 5, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1cc(C)n2cc(CSc3ccc(Cl)cc3)nc2n1
InChIKey: HPXSDJCJKZQLRF-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 303.82, ALogP 4.29, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1
InChIKey: XHRGJIXCJAOIRD-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 470.58, ALogP 3.62, HBA 8, HBD 1, PSA 105.51, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C#N)n2)cc1
InChIKey: LRIHRKPPTQICKG-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 468.46, ALogP 5.25, HBA 6, HBD 1, PSA 98.8, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIKey: OIHQJOOPJMGLNC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.43, ALogP 2.21, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21
InChIKey: RGGQATPNYAZVSI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIKey: XEFBWYKMZGWDSG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.47, ALogP 2.3, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIKey: UZWRIBAWYHQMRF-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 321.25, ALogP 1.57, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1cccc(C(=O)OCc2ccco2)n1
InChIKey: NKTZWIKKDIXVKM-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 289.29, ALogP 2.6, HBA 6, HBD 0, PSA 78.63, QED 0.79
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1
InChIKey: JYRNWKJTIYCWKR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.44, ALogP 3.01, HBA 5, HBD 0, PSA 59.23, QED 0.79
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: WNVMTNHPFYTUMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1
InChIKey: XOBFXGPAMMZYIQ-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 402.47, ALogP 2.44, HBA 6, HBD 2, PSA 99.96, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: CAVSMWZXLLQLHG-RUDMXATFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.36, ALogP 3.12, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIKey: WWVRQYYILVYPRU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.33, ALogP 3.27, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1N/C(SCC(=O)N1CCCCCC1)=C(/C#N)c1nc2ccccc2s1
InChIKey: WYRANNNISHRCLQ-HKOYGPOVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 497.09, ALogP 6.7, HBA 6, HBD 1, PSA 69.02, QED 0.38
Compound (SMILES): COc1cc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VEVLWBWNNDAKAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.34, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC(C)CN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1
InChIKey: OKUSPJPENKRUTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.49, ALogP 4.37, HBA 4, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)C1c1cccnc1
InChIKey: VEZUZRATIHZVNW-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 471.56, ALogP 4.19, HBA 6, HBD 1, PSA 82.97, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C)c3nc12
InChIKey: ACECHPDWCVOOBU-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 374.4, ALogP 1.3, HBA 7, HBD 2, PSA 105.14, QED 0.53
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl
InChIKey: XDTVUBBOGMRLBD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.44, ALogP 3.82, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCCCC(=O)NC1=C(C(=O)OC)SCC1
InChIKey: ZUZPJBWFWFLPKS-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 243.33, ALogP 1.81, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIKey: QLJDCLQNSDWNPG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.46, ALogP 3.43, HBA 7, HBD 0, PSA 69.26, QED 0.38
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: PBLAIHIERLJEDW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.3, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.51