lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: GTCRRIMGJQLMRJ-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 410.49, ALogP 4.37, HBA 4, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: QJTXGMAZDDITGM-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 467.55, ALogP 3.15, HBA 7, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1
InChIKey: DFDAIVPFRALWTM-VOTSOKGWSA-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: NRCKMILNOSXQBK-GQCTYLIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 1.59, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cnc(C)cn3)sc2c1
InChIKey: RNMBGLCZBCTUEH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.37, ALogP 3.05, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1cccc([N+](=O)[O-])c1
InChIKey: SEUBULKBJSPKHQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.35, ALogP 2.67, HBA 6, HBD 2, PSA 96.63, QED 0.65
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2C(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: LZRBIPOIMOYIFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.47, ALogP 3.89, HBA 5, HBD 0, PSA 75.81, QED 0.58
Compound (SMILES): CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: IOWOQHPRCPCINP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.49, ALogP 3.45, HBA 6, HBD 1, PSA 65.59, QED 0.64
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1
InChIKey: HREJYXXQVQUFQC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.5, ALogP 3.34, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIKey: AFSLRXYYANFMSX-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 325.22, ALogP 3.25, HBA 4, HBD 1, PSA 67.49, QED 0.73
Compound (SMILES): C=CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(C)(=O)=O
InChIKey: XYSHBGWXCSUDFP-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 358.46, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: RNUCEEBLYZZXAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 2.59, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: QWBPNZKTEGVGJK-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 447.54, ALogP 2.82, HBA 5, HBD 1, PSA 80.64, QED 0.45
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NCCCN(C)C
InChIKey: PVLNXRKLOOLQLS-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.66, ALogP 3.09, HBA 7, HBD 2, PSA 73.66, QED 0.22
Compound (SMILES): COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: DKOJAMITDVVFPR-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 294.31, ALogP 3.13, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CC1CCCCC1NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: NHYJCNIOYCGGBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.82, ALogP 3.62, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: DAVVTPNCNRGHGY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.56, ALogP 3.21, HBA 8, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIKey: ITFYKBKWYRVVDS-OUKQBFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.5, ALogP 2.63, HBA 5, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: FTMWZVAKZUMZAU-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 415.49, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: CTHLQWPGJSKUCL-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 3.18, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cc1ccnc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: FBTQHQCQQXSMHM-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 329.4, ALogP 2.48, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: MXDDUMHXOMXCTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.86, ALogP 2.65, HBA 5, HBD 0, PSA 72.27, QED 0.84
Compound (SMILES): CC(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1
InChIKey: MGQIVAGZFAAEOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.58, ALogP 4.22, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: BFHCIZVZDLBNQO-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 466.57, ALogP 2.17, HBA 8, HBD 1, PSA 101.72, QED 0.46
Compound (SMILES): O=C(O)CNC1=NCCC1
InChIKey: AGVKQUSRKNOGRP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 142.16, ALogP -0.15, HBA 3, HBD 2, PSA 61.69, QED 0.56
Compound (SMILES): CN(C)c1nc(N)nc(-c2cccnc2)n1
InChIKey: FDLIMWOTWFWHGS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.25, ALogP 0.58, HBA 6, HBD 1, PSA 80.82, QED 0.79
Compound (SMILES): CC(C)c1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: VFHFCSCHZXKFJE-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 292.33, ALogP 4.16, HBA 3, HBD 1, PSA 54.37, QED 0.9
Compound (SMILES): Cc1csc(NC(=O)c2cncc(Br)c2)n1
InChIKey: SXBQAQYGFHMVQW-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 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: DZFQIBMUGDOKAJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 502.57, ALogP 1.83, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIKey: URPBUWXCJJNXLS-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 391.49, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C
InChIKey: YKVWUOOASQGWMB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.35, ALogP 2.26, HBA 6, HBD 0, PSA 95.1, QED 0.64
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1
InChIKey: OHSUAYKKJLXBAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1
InChIKey: RPFLDHZNMCVVDP-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 369.45, ALogP 1.7, HBA 4, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2
InChIKey: LLCHVFSWQVHQII-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.22, ALogP 1.73, HBA 7, HBD 2, PSA 116.1, QED 0.66
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: HOFIIARAAGRALK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(C)c(C)c2)c1N
InChIKey: GLUHTQFALZYPKC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 428.88, ALogP 3.03, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CC(=O)NC1CCCCC1
InChIKey: GUVWULCMIDSFNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.5, ALogP 1.62, HBA 7, HBD 3, PSA 113.81, QED 0.7
Compound (SMILES): N#CC1CC(c2ccccc2)=NN1c1ccccc1[N+](=O)[O-]
InChIKey: BSBGEIYFQDWBOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.3, ALogP 3.1, HBA 5, HBD 0, PSA 82.53, QED 0.64
Compound (SMILES): N=C(NOC(=O)COc1ccccc1)c1ccc(Cl)cc1
InChIKey: SGXDIHDDGATXTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.73, ALogP 2.79, HBA 4, HBD 2, PSA 71.41, QED 0.52
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1
InChIKey: HXGGNHRLPHGOTP-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 333.84, ALogP 4.55, HBA 5, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: HFZHYZXUZHFTIT-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.42, ALogP 1.7, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4cccnc4)c4ccc(OC)cc4)ccc1c23
InChIKey: YXFFAZSPDIXFRC-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 487.54, ALogP 4.26, HBA 6, HBD 0, PSA 96.88, QED 0.4
Compound (SMILES): N#CCOc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: XZGKERUCBDYNKB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.24, ALogP 2.96, HBA 5, HBD 0, PSA 76.37, QED 0.73
Compound (SMILES): COCCN(C(S)=Nc1cc(C)cc(C)c1)C(C)c1cccs1
InChIKey: FQSPQAWBOHYIGX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.54, ALogP 4.99, HBA 3, HBD 1, PSA 24.83, QED 0.45
Compound (SMILES): O=C(c1cnc2c(c1)COc1ccc(Cl)cc1-2)c1ccccc1O
InChIKey: GULSQPXAXMNOQB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.76, ALogP 4.23, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): CC(C)(C)c1cccc(Oc2nn[nH]n2)c1
InChIKey: YHTOHELNPXFSHO-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 218.26, ALogP 2.29, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: UKWKCPDKMMKIDA-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 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 388.92, ALogP 3.73, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): COc1ccc(C(=O)c2c[nH]cn2)cc1OC
InChIKey: KGQKHXLZAPEAMB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.21, QED 0.81
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O
InChIKey: FFXDOMADDBLLKK-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 432.48, ALogP 2.04, HBA 6, HBD 1, PSA 95.48, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: HIZSUNOZFDJREP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.45, ALogP 3.63, HBA 5, HBD 2, PSA 80.03, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1
InChIKey: ZUJQWCITENFOLD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.2, ALogP 2.07, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4c(N)n(C)c(=O)n(C)c4=O)cc3C2=O)c1
InChIKey: LKYDNUYTLNPCDV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.47, ALogP 1.12, HBA 10, HBD 1, PSA 150.77, QED 0.32
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)c1
InChIKey: RIRYJLDLUNOFDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.18, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1
InChIKey: ZXCBQYWHPLRTGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 2.61, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: MHOCDBPIVSHUFN-MHWRWJLKSA-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 384.82, ALogP 3.12, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1
InChIKey: FRZSLDHOIQVLBK-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 383.47, ALogP 4.53, HBA 5, HBD 2, PSA 84.08, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnnn2-c2cccc(C)c2)c1
InChIKey: XHPPILNCXAAWRL-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 250.31, ALogP 2.95, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: DYHFSVWQAACAKV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.53, ALogP 1.92, HBA 7, HBD 2, PSA 126.4, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: MRMPZLNGHXYTNU-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 377.83, ALogP 2.41, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): NC(=S)Cc1nc(-c2ccccc2)cs1
InChIKey: SSYYFONFBSKVFR-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 234.35, ALogP 2.64, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(F)cc2)n1
InChIKey: RUSDDRAVQMNQJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.38, ALogP 2.97, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1
InChIKey: IJZUECFQVHNKPT-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 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCC3)no1
InChIKey: FCDCYUBZSAFOJO-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 247.25, ALogP 2.1, HBA 5, HBD 1, PSA 81.16, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)Nn1cnnc1
InChIKey: SASDCINIMZLSPP-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 233.23, ALogP 1.06, HBA 5, HBD 2, PSA 81.07, QED 0.83
Compound (SMILES): CCN(CC)CCCN(C(=O)c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KIDRJVCZNQDOOB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 437.61, ALogP 5.51, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)CC2)c(OC)c1OC.Cl
InChIKey: JRJVOEKPRFYLKX-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 533.03, ALogP 4.93, HBA 7, HBD 0, PSA 77.02, QED 0.33
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIKey: CFDVFPSGKPFPOY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.56, ALogP 3.22, HBA 8, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CCc2ccccc2)cc1
InChIKey: YLCKHGGFQUWKFS-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 326.4, ALogP 2.72, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(COc1nncc2ccccc12)NCCC1=CCCCC1
InChIKey: AZLWBQPSZAMROK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.39, ALogP 3.02, HBA 4, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): COCCCNC(=O)CN=C(S)N(Cc1ccccc1)Cc1cccnc1
InChIKey: BNAZHRKOFHYOQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.52, ALogP 2.52, HBA 4, HBD 2, PSA 66.82, QED 0.28
Compound (SMILES): Br.N#Cc1ccc(CSC2=NCCN2)cc1
InChIKey: VRZRGCFYMOXPOR-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 217.3, ALogP 1.75, HBA 4, HBD 1, PSA 48.18, QED 0.82
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: HGRVAWPRLMDUTN-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 291.31, ALogP 3.03, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1F
InChIKey: DRWGCQFAPPLVDD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.36, ALogP 3.2, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC
InChIKey: OTRLOKGYIBDRCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.53, HBA 6, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): CCN(CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: BXQDHXBRCZIXDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.56, ALogP 1.95, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cccc2ccccc12
InChIKey: IJHXQOHCEWIYQS-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 297.35, ALogP 3.67, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cl.Nc1ccc2c(c1)nc(Cc1ccccc1)n2CCO
InChIKey: FZWROIDNHXXHQR-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 267.33, ALogP 2.2, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1
InChIKey: DKJULGOJMHNFQT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)o1
InChIKey: CVHICVGKOINRRR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.52, ALogP 3.62, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): CCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: NUYKPVSRWYJJKC-JXMROGBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 3.46, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): COc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1
InChIKey: KZZMZAKQUIPXGW-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 437.57, ALogP 4.55, HBA 5, HBD 1, PSA 55.85, QED 0.49
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCSCC1
InChIKey: PIZZAODWSORPSH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 241.74, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): NC(=O)CNc1nnc(S)nc1O
InChIKey: OWNGGIDXZQSTBU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 201.21, ALogP -1.24, HBA 7, HBD 4, PSA 114.02, QED 0.45
Compound (SMILES): CCN(CC)c1ncnnc1-c1ccccc1
InChIKey: ATYYMERBRVMLBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.3, ALogP 2.38, HBA 4, HBD 0, PSA 41.91, QED 0.81
Compound (SMILES): CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1
InChIKey: VZCJKQMKZYVCKA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): CON=C(N)c1ccc([N+](=O)[O-])cc1
InChIKey: ZAXGHRUGZMXLPC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 195.18, ALogP 0.86, HBA 4, HBD 1, PSA 90.75, QED 0.33
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)CC1
InChIKey: BEEMRKUWENENAP-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 442.57, ALogP 3, HBA 6, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: KNWSRVBTBYMIDT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.34, ALogP 3.58, HBA 3, HBD 2, PSA 46.51, QED 0.5
Compound (SMILES): NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCc2ccccc21
InChIKey: FSMNEEWRUPZLMJ-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 344.8, ALogP 2.8, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): O=C1CCCC(=O)N1c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1
InChIKey: DGUIGMYVVFRJFU-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 439.43, ALogP 2.87, HBA 8, HBD 0, PSA 130.14, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1
InChIKey: KWGVRIMCGHPDAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.45, ALogP -0.4, HBA 8, HBD 0, PSA 93.85, QED 0.7
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1.Cl
InChIKey: PAULOUDDOAAIHU-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 440.57, ALogP 3.64, HBA 5, HBD 2, PSA 90.65, QED 0.44