lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: RNOWNUZZICMANU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 2.53, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)N1SC1CCCCC1
InChIKey: UEZWYKZHXASYJN-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 261.35, ALogP 3.26, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NCc3ccccn3)n3ncnc3n2)cc1
InChIKey: SZZCHCOMTCNFPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.37, ALogP 2.81, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: APPVYPDZPRIUHF-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 334.78, ALogP 3.46, HBA 5, HBD 0, PSA 73.06, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1OC
InChIKey: GJMUTVAJKJYHQT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COCCNC(=O)c1cnc2ccc(OC)cc2c1O
InChIKey: SPGOPHOGFCMYIW-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 276.29, ALogP 1.33, HBA 5, HBD 2, PSA 80.68, QED 0.81
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZTPYIISKLDEAS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.98, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(C=O)s2)nc2ccccc21
InChIKey: KWTIMXKKCXQFCD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.3, ALogP 3.11, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1
InChIKey: XROLZSXQXLIELK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.44, ALogP 4.14, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: JZDUSKPCVBDDMP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2619 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.5, ALogP 2.79, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): Cc1ccccc1CSCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: PPQBFGLPMYIRAT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.48, ALogP 5.53, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIKey: AGJQGLWPNMZRCX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.51, ALogP 3.73, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIKey: RZZMLQUIUHVURI-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 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: HISRJZXLLJOFCB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.43, ALogP 1.63, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: YOWAHCGWLOXRNO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccccc1-c1nn[nH]n1
InChIKey: MTBUOESFHRORQT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2)c2ccc(C)o2)cc1OC
InChIKey: DZKQXBCFMAHJOK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.82, ALogP 5.44, HBA 3, HBD 0, PSA 31.6, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: FJDSKLLZOWFKRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.56, ALogP 2.19, HBA 8, HBD 3, PSA 149.32, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: JVVOPCLNABTRSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.43, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.47
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: XDLKIOLISZKPSQ-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 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): COc1nc(C)nc2c1sc(=S)n2C
InChIKey: XENJZEYRDHAGQT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.31, ALogP 2.08, HBA 6, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CN1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIKey: AZAOLKIXRBAKQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.35, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: RSHBOLUABUWMDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.54, ALogP 3.77, HBA 6, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC
InChIKey: SWAQRPVESYNOQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.49, ALogP 4.79, HBA 6, HBD 1, PSA 56.25, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl
InChIKey: IXHHZWGXDQADMO-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 264.54, ALogP 3.82, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(Br)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: YCEAPYIKYVSHBX-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 473.41, ALogP 7.17, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: XNZLEKHCMUAYQU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 2.2, HBA 6, HBD 1, PSA 96.65, QED 0.69
Compound (SMILES): CCc1n[nH]c(SCc2ccc(Cl)cc2)n1
InChIKey: AGEYHEDEFXPWOE-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 253.76, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-]
InChIKey: USUHRPAJSWNTRE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 283.29, ALogP 0.97, HBA 5, HBD 0, PSA 71.06, QED 0.53
Compound (SMILES): Cc1nc2cc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)ccc2s1
InChIKey: GWRCDBAKDMWAFP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.52, ALogP 5.06, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
InChIKey: VLXHRLBSAJRACM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.34, ALogP 2.34, HBA 4, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1
InChIKey: HDKVXWHMOXHTQS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.51, ALogP 4.59, HBA 7, HBD 1, PSA 101.26, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1
InChIKey: LBWDZOZVOIUJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)NCCO2
InChIKey: VKWQSTIJYWQSAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 149.19, ALogP 1.8, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1
InChIKey: MGMYFQQEFNSJHT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.5, ALogP 2.04, HBA 7, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: BVMMFAAJERBTHK-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 278.31, ALogP 1.73, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(=O)OC1C=C[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: GODATXYKWYGJRN-RVSBZHOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.63, ALogP 5.71, HBA 7, HBD 0, PSA 92.04, QED 0.29
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: OVLGWYCLMFOZST-HMAPJEAMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.68, ALogP 4.33, HBA 8, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WTWDHTMEWNWFHM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.92, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2
InChIKey: RMBQPYVKNLJLID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.81, ALogP 3.34, HBA 5, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)c2c1.Cl
InChIKey: YQUDPYNVQSVGDA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 420.51, ALogP 3.55, HBA 4, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: RXGUNSHIFXGCAM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 403.89, ALogP 3.88, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): CCn1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O
InChIKey: KQAOKFBKVJSZRN-JXMROGBWSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 371.23, ALogP 4.05, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): COc1cccc2c(C)c(C(=O)O)[nH]c12
InChIKey: SNDRJHVKDDIAPY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.21, ALogP 2.18, HBA 2, HBD 2, PSA 62.32, QED 0.79
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: VFYSVXJTMNXBBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.89, ALogP 5.13, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(F)c2)c1)c1ccccc1
InChIKey: JIXAVKHNSWAKPX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1cccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIKey: XHOYPAKCFYMKRW-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 398.34, ALogP 2.83, HBA 9, HBD 1, PSA 155.32, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1
InChIKey: CVWLYOZBDKKKGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.46, ALogP 3.1, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O
InChIKey: JLCDLYTZZKPZEI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 4.25, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C
InChIKey: NVKPUIUQUNVJJH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6772 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KXXFPDNKSPNSMV-KBPBESRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.19, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CCNc1c([N+](=O)[O-])ncn1C
InChIKey: SEAFFHBOQTYLPC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 170.17, ALogP 0.76, HBA 5, HBD 1, PSA 72.99, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: PXOBDYINZVHICU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 257.25, ALogP 2.09, HBA 5, HBD 0, PSA 65.49, QED 0.62
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: LJAOIPHWHADPJE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 364.52, ALogP 4.39, HBA 7, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12
InChIKey: WBTCERKLDKQMFI-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 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)Cc1ccccc1
InChIKey: UCABRXLQAYZZPZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.58, ALogP 4.69, HBA 4, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIKey: BNHBWNCPVUXJFN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.77, HBA 6, HBD 0, PSA 72.21, QED 0.62
Compound (SMILES): O=C1CC/[N+](=C\c2ccc(Cl)c(Cl)c2)[N-]1
InChIKey: LMPZWYJEHZUASK-MKMNVTDBSA-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 243.09, ALogP 2.64, HBA 1, HBD 0, PSA 34.18, QED 0.7
Compound (SMILES): CCc1ccc(CN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)nc1
InChIKey: WLTNGCRTMLWLHU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.27, HBA 7, HBD 0, PSA 73.51, QED 0.56
Compound (SMILES): CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIKey: MGLUNDHBQSEXCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 3.24, HBA 9, HBD 2, PSA 106.85, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: PWVCXEQGHKHDHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.9, ALogP 3.22, HBA 7, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc3nc(O)cc(NC(=O)c4cccs4)n3n2)cc1
InChIKey: IPPPNPFXUKJAHV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.39, ALogP 3.12, HBA 7, HBD 2, PSA 92.41, QED 0.59
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIKey: LJPDIYPSIKDJHF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.55, ALogP 3.12, HBA 7, HBD 2, PSA 112.17, QED 0.3
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3nc2O)OCCO4)c1
InChIKey: JKPROVHACJJOGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.5, ALogP 4.56, HBA 6, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: GSTUDAFDHQFXPN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 534.66, ALogP 5.33, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2C(=S)NC(=O)/C2=C\c2ccc(C)cc2)cc1
InChIKey: LUNULWSLLIDRKH-LFIBNONCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.42, ALogP 2.9, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc(OC)c1OC.Cl
InChIKey: XCJBJLFPNOANBR-GYVLLFFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.41, ALogP 3.81, HBA 6, HBD 1, PSA 93.47, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccccc2)cc1
InChIKey: FXZGACQGWCUFQC-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 317.35, ALogP 4.15, HBA 5, HBD 1, PSA 74.17, QED 0.61
Compound (SMILES): Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIKey: BSGBVAPRKIILHS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.55, ALogP 3.34, HBA 9, HBD 0, PSA 110.5, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C2CCNCC2)cc1
InChIKey: XPTKFFJDMMLAHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.31, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: BOLBJHLJTKLMGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.6, ALogP 3.59, HBA 7, HBD 0, PSA 96.61, QED 0.49
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCC(C)CC2)c(C(=O)OC)c1C
InChIKey: DNYSXUKEPGUKBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 2.05, HBA 7, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1
InChIKey: MGJSSMIIYLETCX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.28, ALogP 1.94, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIKey: CYXFEZPDYIDMJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.75, ALogP 4.05, HBA 5, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCN1C(=O)C(C(=O)c2ccccc2)SC1=S
InChIKey: JLLAFMARDKIODB-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 265.36, ALogP 2.12, HBA 4, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ZQPCEFWSXOJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.44, ALogP 4.21, HBA 5, HBD 0, PSA 83.47, QED 0.39
Compound (SMILES): Cl.c1cc2n(c1)-c1c(ccc3c1OCO3)CNC2c1ccc2c(c1)OCO2
InChIKey: NGJNUZPKYGCGKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 348.36, ALogP 3.13, HBA 6, HBD 1, PSA 53.88, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C
InChIKey: FVCMPRQZJZVUIX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 3.03, HBA 2, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(C(C)=O)ccc2OC)c1
InChIKey: WRHDCBIHJLWBAO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.42, ALogP 2.16, HBA 6, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)cc1
InChIKey: VKQJJDLXMIVARS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.58, ALogP 2.62, HBA 8, HBD 2, PSA 111.43, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccncc2)s1
InChIKey: QFXPNIZPSKLIEH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.44, ALogP 3.2, HBA 6, HBD 0, PSA 68.21, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: FILIKLOOCPINKT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: TXJMLBKNYFETGN-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 437.52, ALogP 3.32, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=c1[nH]sc2cc(F)ccc12
InChIKey: WLQRIPHXCTXOQC-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 169.18, ALogP 1.73, HBA 2, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): O=C(NCCNc1ccc2ccccc2c1)c1cccn2c(=O)c3sccc3nc12
InChIKey: RTWXHIYWRZCOSR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.49, ALogP 3.9, HBA 6, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JTUINJHDTNXECT-OWHBQTKESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 516.58, ALogP 6.67, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: DVFAGZCTJYWKDA-POHAHGRESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.37, ALogP 1.46, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): O=C1CC(Sc2nnnn2C2CCCCC2)C(=O)N1c1ccccc1
InChIKey: JRUHCKDTQXYWJG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.6, HBA 7, HBD 0, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIKey: CHIPNWIJCYYORD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.41, ALogP 4.17, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1
InChIKey: YQOXEFMWVBLDBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.34, ALogP 3.22, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1
InChIKey: JPDDFHHRTBLTJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.41, ALogP 5.17, HBA 3, HBD 2, PSA 65.98, QED 0.54