lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N
InChIKey: SRBAQYXBBDBCCG-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.56, ALogP 3.83, HBA 5, HBD 3, PSA 82.33, QED 0.24
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIKey: HEANSDKCGYGBSW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 7928 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 3.59, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1O)C2
InChIKey: AOUVLNIWIBVXMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.26, ALogP 3.2, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): Cc1cnc(C(=O)Oc2cccc(Cl)c2Cl)cn1
InChIKey: CLWQAVHAGCHIFF-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 283.11, ALogP 3.31, HBA 4, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1
InChIKey: NYHMSQBXGZPZPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.56, ALogP 4.42, HBA 5, HBD 1, PSA 78.84, QED 0.64
Compound (SMILES): Cc1ccccc1N1C(=O)CC(Sc2nnc(-c3ccccc3)o2)C1=O
InChIKey: OMRMVTBAHXDHNA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.41, ALogP 3.47, HBA 6, HBD 0, PSA 76.3, QED 0.66
Compound (SMILES): COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N
InChIKey: CVDPZJYJZIAFSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 0, PSA 52.39, QED 0.87
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1
InChIKey: HRWZBMNGPMIXNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.76, ALogP 2.25, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): OCC#Cc1cnc2ccccc2c1
InChIKey: BATAIOGYFWEXQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 183.21, ALogP 1.58, HBA 2, HBD 1, PSA 33.12, QED 0.63
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: MAUZWHYRGOTJQK-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 434.5, ALogP 3.36, HBA 5, HBD 2, PSA 104.54, QED 0.54
Compound (SMILES): CCCC(=O)NNC(=O)c1ccoc1C
InChIKey: BUMXVZGNLUKIQJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.23, ALogP 1.15, HBA 3, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(S)nc2c1
InChIKey: DXKWNVKAOKZLGP-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 267.35, ALogP 4.2, HBA 3, HBD 1, PSA 22.12, QED 0.7
Compound (SMILES): O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1
InChIKey: MKGMUNWXNMJONZ-DHZHZOJOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.35, ALogP 2.53, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)c(Sc2ccccc2)c2ccccc21
InChIKey: KHHVFOKNBWRRMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.49, ALogP 5.51, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIKey: RIRMCVUMCVWVMG-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 316.32, ALogP 3.46, HBA 5, HBD 0, PSA 65.1, QED 0.43
Compound (SMILES): CCN(CC(=O)NCCc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: MDVDZSUEKDOMDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 2.66, HBA 5, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(O)C(F)(F)F
InChIKey: UHMFIHJNVPDKQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.34, ALogP 2.97, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIKey: PFOJVJHQIQHFIH-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 365.5, ALogP 3.68, HBA 4, HBD 3, PSA 79.46, QED 0.61
Compound (SMILES): CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1
InChIKey: AMMTWHYXBFKFAB-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 520.53, ALogP 4.71, HBA 5, HBD 1, PSA 92.78, QED 0.43
Compound (SMILES): CCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: ZHKSCPQACJHDFA-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 413.57, ALogP 6.56, HBA 3, HBD 1, PSA 25.14, QED 0.35
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(-c2ccc(N(C)C)cc2)c1
InChIKey: RJKKVXQMNOSNTH-KDKRWHCCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.59, ALogP 6.47, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O
InChIKey: KWMDRTWSEXHQAL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.06, ALogP 1.93, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1
InChIKey: VUVNBAXJXHPVCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.54, ALogP 4.68, HBA 4, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): O=C(Cn1cnc2ccccc21)OCC(=O)N1CCCc2ccccc21
InChIKey: OXBWGCWWBMTLGR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 2.56, HBA 5, HBD 0, PSA 64.43, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: BTBWJHWUVXDWSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.88, ALogP 3.54, HBA 8, HBD 2, PSA 139.88, QED 0.33
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: AUSBZHIMRLADKV-UAKAABGRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O
InChIKey: ZGYGAINWBYACRH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIKey: UZPNYAPYXULUSH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.35, ALogP 3.32, HBA 4, HBD 0, PSA 60.44, QED 0.58
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl
InChIKey: FPBUXBXYKIYKGQ-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 432.97, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: HHLFSADVXXGGKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 4.78, HBA 6, HBD 0, PSA 70.27, QED 0.46
Compound (SMILES): NC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1
InChIKey: VRZQQMBZGSUPEC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.7, ALogP 2.19, HBA 2, HBD 2, PSA 75.95, QED 0.83
Compound (SMILES): [O-][S+](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: YCKHXUSTUFHYKI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.47, ALogP 3.54, HBA 2, HBD 1, PSA 35.09, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: ZABSOVBZDSYFEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.41, ALogP 3.09, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): Cc1ccc(C2c3sc(O)nc3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)cc1
InChIKey: PNJWLTBJBFDYNO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.57, ALogP 3.1, HBA 7, HBD 2, PSA 107.8, QED 0.66
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: GCYDAQYTXSKWPU-HFMPRLQTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.54, ALogP 5.25, HBA 4, HBD 1, PSA 59, QED 0.59
Compound (SMILES): O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OBNHTZXTXPJXEC-JOMNFKBKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 542.63, ALogP 4.18, HBA 7, HBD 1, PSA 80.7, QED 0.46
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIKey: KKRYYGRVFUZMHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.55, ALogP 1.93, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]nc2c1CCCC2
InChIKey: LYWBRJBDEPWFAP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.31, ALogP 1.95, HBA 3, HBD 2, PSA 70.14, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2F)cc1
InChIKey: FFBNFTDFWCIIGN-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 379.41, ALogP 1.49, HBA 4, HBD 3, PSA 104.37, QED 0.63
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GYGSCMSWARBFFZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.3, ALogP 1.68, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: GVDMPWQNNRNDOG-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 307.14, ALogP 3.29, HBA 3, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)c1ccc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: MMHFIMVWQGGKJL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 2.32, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=P(Nc1ccccn1)(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: RFVDUZURTGSWAO-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 394.41, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)nc1-c1ccccc1
InChIKey: YDCIWBQGMNWGIG-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 392.44, ALogP 2.76, HBA 6, HBD 2, PSA 96.85, QED 0.56
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccc2nonc12
InChIKey: LWYXJEHABKZQKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.15, ALogP 2.04, HBA 8, HBD 1, PSA 128.98, QED 0.54
Compound (SMILES): COc1ccccc1N1C(C)=CC(=C(C#N)c2nc3ccccc3s2)C=C1C
InChIKey: OLJLWINKWKEFDG-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 385.49, ALogP 5.91, HBA 5, HBD 0, PSA 49.15, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)[C@@H](C)C1=O
InChIKey: DGKPIYMYYMTUJA-HNNXBMFYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.54, ALogP 1.18, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): CCOc1ccc(OCCCC(=O)NC2=NCCS2)cc1
InChIKey: IOQOARLOIBZNMB-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 308.4, ALogP 2.46, HBA 5, HBD 1, PSA 59.92, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3cccnc23)cc1
InChIKey: BPLZTQSEXUEMKX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: SKCLVNTZOWQSMK-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 384.82, ALogP 4.84, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccnc1[N+](=O)[O-]
InChIKey: KFYIDMNEXCAYLX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.45, ALogP 1.04, HBA 9, HBD 1, PSA 150.2, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC1CCCC1)NC1CCCC1
InChIKey: XRKXAHWEEXQASA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.42, ALogP 3.42, HBA 2, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): Nc1nnc(-c2ccncc2)s1
InChIKey: KTWDTPBHCWJWGJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 178.22, ALogP 1.18, HBA 5, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): O=C(c1ccco1)N(Cc1ccco1)c1ccc(O)cc1
InChIKey: IVSNJHAFSCQKOQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.28, ALogP 3.43, HBA 4, HBD 1, PSA 66.82, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1
InChIKey: JKCLGVVOXDFLRQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.87, ALogP 3.66, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1
InChIKey: BRFSDCKNFZPNGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.8, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCCNCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIKey: JSYGLVYJSUOLGW-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 435.36, ALogP 3.7, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIKey: FPBXZRVDTNPQOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 2.91, HBA 7, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1
InChIKey: NDSROSRIHKGKBP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.32, ALogP -0.11, HBA 7, HBD 1, PSA 94.7, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1
InChIKey: WKHVTVJFXBZIOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.41, ALogP 0.66, HBA 6, HBD 1, PSA 89.18, QED 0.83
Compound (SMILES): O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1
InChIKey: NJPABYQXFFFBJI-SWLSCSKDSA-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 310.32, ALogP 2.41, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: DCDOJYXANFXQHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.42, ALogP 4.03, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1
InChIKey: VRWLPPKQGLXEIW-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 480.68, ALogP 4.11, HBA 7, HBD 1, PSA 75.42, QED 0.37
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-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 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: LFCBSPFRBQJCNX-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 288.3, ALogP 2.55, HBA 5, HBD 0, PSA 64.8, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCSc3ccccc3)ccc2OC)cc1
InChIKey: GDNKMTKRRSDQFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 4.63, HBA 6, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: GEQKCEZZZXPKIY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.79, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: AJDDQDLPRHSRDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.92, ALogP 4.03, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1
InChIKey: JKMQFAATPXZCJX-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 272.1, ALogP 2.36, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1-c1ccccc1
InChIKey: YJCBXKRIBZOMAR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.37, ALogP 3.85, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIKey: KIRZZVMWMYJHDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.55, ALogP 4.08, HBA 6, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): Cc1c(N=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: OBIVSSBPXGHUBC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 293.33, ALogP 2.25, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccc(F)cc2)C1=O
InChIKey: NSNIWPXDAPEIHL-CCEZHUSRSA-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 347.39, ALogP 2.46, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1
InChIKey: SENKLYNXEAKKAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.48, ALogP 2.95, HBA 5, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIKey: FQIGVWHVMGPNFE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.58, ALogP 2.65, HBA 7, HBD 2, PSA 109.74, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21
InChIKey: YYERGGIQDMFFDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.35, ALogP 1.17, HBA 7, HBD 0, PSA 83.19, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1C
InChIKey: SXWPJZVYZIDLIO-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 446.6, ALogP 5, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCC1
InChIKey: SJEWFQUOZVMLPB-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 314.37, ALogP 4.4, HBA 5, HBD 1, PSA 68.27, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1
InChIKey: QWMMCZJIYDUMIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): OCC1CCCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: OBSMXOMTTVWPPX-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 281.4, ALogP 3.56, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC)c1
InChIKey: VAMGESIAWYIDRY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.74, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: FXAIMPPUQMOFQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.03, ALogP 3.76, HBA 5, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): O=C(O)C1C2C=CC3(CN(Cc4ccccn4)C(=O)C13)O2
InChIKey: XSEHIJHACSPQOL-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 286.29, ALogP 0.45, HBA 4, HBD 1, PSA 79.73, QED 0.82
Compound (SMILES): Cc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1
InChIKey: WPAHFWSYRLCFQZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.47, ALogP 4.89, HBA 1, HBD 2, PSA 36.42, QED 0.62
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Cl)C2=O)c1
InChIKey: BCDXBCGUBBKVCG-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 459.84, ALogP 1.48, HBA 8, HBD 2, PSA 131.11, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Nc2nc(O)c3ccccc3n2)c1
InChIKey: ATDOTJMIOGCMSL-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 265.32, ALogP 3.7, HBA 4, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: HGXUVFLIBUMLOE-XDJHFCHBSA-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 446.53, ALogP 4.88, HBA 6, HBD 1, PSA 87.8, QED 0.55
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: XBOOJPHCCDFOQZ-VOTSOKGWSA-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 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: GFMCQBPQKHGFRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.46, ALogP 3.63, HBA 5, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): CC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIKey: RCNHQVKSANOQIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 1.18, HBA 6, HBD 1, PSA 121.98, QED 0.64
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1
InChIKey: JWZRLHFDDPZSSU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42