lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: XXXOJUMOKZDCDS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.26, ALogP 4.22, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1
InChIKey: VWIUYOYROVDITO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.48, ALogP 2.11, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CC2CC3CCC2C3)c(=O)n(C)c1=O
InChIKey: DWGCQSWDSABDJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 0.22, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCOCC2)cc1
InChIKey: YDRMHCIUPKBSHT-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 422.95, ALogP 3.97, HBA 4, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNCCc3cc(OC)ccc3OC)c3ccc(C)cc32)cc1
InChIKey: NYAVBWQRGTUMNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.58, ALogP 5.05, HBA 6, HBD 2, PSA 81.95, QED 0.29
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-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 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(OC)c(OC)c4)ncnc32)cc1
InChIKey: MBZPGSIELNAVEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.51, ALogP 5.86, HBA 7, HBD 1, PSA 70.43, QED 0.33
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1
InChIKey: ATPYOIBIIBXUPR-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 368.39, ALogP 2.64, HBA 8, HBD 0, PSA 88.36, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: DZQARRMUCUCLEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.19, HBA 6, HBD 1, PSA 88.08, QED 0.88
Compound (SMILES): COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: OMUWNNHXELQDAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 2.85, HBA 7, HBD 2, PSA 111.96, QED 0.36
Compound (SMILES): CCCCCCCCc1nnc(NC(=O)c2ccco2)s1
InChIKey: OMZKKAXWKCSIGR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.42, ALogP 4.29, HBA 5, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C2CCCCC2)CC1
InChIKey: VQGFKIYLFSOSOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 2.24, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: PIJKUVLOYCPOQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.13, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: QDRHCICBCNASFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: MJZCOFFEVVHSAA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.32, ALogP 3.99, HBA 7, HBD 1, PSA 90.89, QED 0.54
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: VYMDZBYNRDLEDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.44, ALogP 3.66, HBA 6, HBD 1, PSA 110.9, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1Cl
InChIKey: MIOFASCQRPPSDL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.84, ALogP 2.65, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: OIZQVTBUZIXHPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.08, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): COc1cc2ccccc2nn1
InChIKey: XZPZVFAARDDFLG-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 160.18, ALogP 1.64, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O
InChIKey: OBHVGYORQQHBKS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 243.31, ALogP 2.81, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): COCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIKey: KGVWXFYKLNTZDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.49, ALogP 3.81, HBA 6, HBD 1, PSA 76.98, QED 0.47
Compound (SMILES): CC(C)COC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: NPZMNZXLFAAFGI-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 382.44, ALogP 2.41, HBA 7, HBD 0, PSA 98.82, QED 0.81
Compound (SMILES): CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIKey: MWLHLHGTQWVLGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 402.52, ALogP 3.59, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): CC(C)CC(=O)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: UCJCJQIGXVOKDC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.41, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIKey: DTSCMMYHABGUAA-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 342.42, ALogP 2.06, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: RDIMDQGYIVOWHN-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 332.79, ALogP 1.86, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O
InChIKey: HHHKYPIDUUJJFR-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 493.59, ALogP 3.33, HBA 7, HBD 2, PSA 112.46, QED 0.52
Compound (SMILES): CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIKey: WBOIHGJFTJGZAG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.57, ALogP 3.25, HBA 7, HBD 1, PSA 103.53, QED 0.48
Compound (SMILES): CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
InChIKey: OCFXTFSAEODUHM-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 329.36, ALogP -0.7, HBA 6, HBD 3, PSA 107.77, QED 0.43
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccccc3F)s2)cc1OC
InChIKey: FTUIYIIYRSXETA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.41, ALogP 3.54, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(F)cc1)N(C)C
InChIKey: LJWGXKAGBASDMZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.4, ALogP 3.39, HBA 4, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: FUFWJXZDRQRPPG-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 475.52, ALogP 4.05, HBA 6, HBD 0, PSA 89.98, QED 0.28
Compound (SMILES): COC(=O)NCc1cc2cc(Cl)ccc2[nH]1
InChIKey: QRTRNLVWHLPBJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.67, ALogP 2.68, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QFINDJNHLVJGHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.75, ALogP 2.38, HBA 6, HBD 1, PSA 115.61, QED 0.36
Compound (SMILES): Cc1cnc(NC(=O)CC2CCCC2)s1
InChIKey: YTICXTOIDJXZJA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.33, ALogP 2.97, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC(C)C3
InChIKey: QJXRTFUPLSQFDD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.55, ALogP 5.24, HBA 5, HBD 0, PSA 34.89, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)n2C)cc1
InChIKey: QEXOVCVPXNIDKR-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 406.51, ALogP 4.24, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): Cn1nc(CC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: CTXGTPLNJKLBGI-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 325.34, ALogP 1.93, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: OXVDQYDHDVMVMK-PTNGSMBKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.43, ALogP 3.88, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C)c3n2)CC1
InChIKey: NAKPMXZHAPRWTK-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 372.38, ALogP 1.42, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc(OC)c1
InChIKey: YMHPVMGCHLDHRT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.47, ALogP 3.36, HBA 7, HBD 2, PSA 119.76, QED 0.59
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1
InChIKey: ZQGSVTXOBDRMMO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.51, ALogP 2.64, HBA 6, HBD 2, PSA 85.35, QED 0.45
Compound (SMILES): CCOc1ccc(N(CC)C(=O)c2noc3c2COc2ccc(C)cc2-3)cc1
InChIKey: VUCGPQXIFTYZGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.61, HBA 5, HBD 0, PSA 64.8, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc3c2=O)cc1
InChIKey: ZPTSHNHFRXUHPA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.59, ALogP 2.99, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccn2)CC1
InChIKey: XBYHBTPOERCRMS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.39, ALogP 2.9, HBA 4, HBD 1, PSA 56.67, QED 0.78
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: UOYLTQYXMZBHEU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.57, ALogP 2.85, HBA 7, HBD 3, PSA 132.72, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(F)c1)n2C
InChIKey: KKXUTLJDQMIFSQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.48, ALogP 4.45, HBA 5, HBD 0, PSA 48.93, QED 0.43
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: DPWCSNJIRWOIPT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.41, ALogP 3.84, HBA 3, HBD 1, PSA 31.73, QED 0.5
Compound (SMILES): C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: AZDYIFVRAZPHHA-LFYBBSHMSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 261.36, ALogP 3.03, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1
InChIKey: MYXUGUAAXXZJAA-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 274.37, ALogP 1.16, HBA 4, HBD 0, PSA 52.27, QED 0.83
Compound (SMILES): Cc1cc(C(=N)NOC(=O)Nc2ccccc2)no1
InChIKey: YTOYRGPBFDWVDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.25, ALogP 2.06, HBA 5, HBD 3, PSA 100.24, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: VOOSGOKCXVXTQC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 49297.8 nM (pChEMBL 4.309999942779541)
Descriptors: MW 426.49, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: OEFYIRJWQFIDKI-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 438.49, ALogP 3.75, HBA 7, HBD 1, PSA 86.22, QED 0.46
Compound (SMILES): CCN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C)c1
InChIKey: HWALSALXGBSYKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.5, ALogP 3.77, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1
InChIKey: PLHFVMIRTSEBLE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 3.05, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1
InChIKey: RSDDSHIFBUMADP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.36, ALogP 6.48, HBA 3, HBD 2, PSA 74.85, QED 0.27
Compound (SMILES): Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIKey: XEMSAZZYDGEBPX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.47, ALogP 2.63, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)cc1
InChIKey: KEZIGLZOJPKCQX-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 399.45, ALogP 5.61, HBA 6, HBD 1, PSA 84.22, QED 0.43
Compound (SMILES): Nc1nc(SC/C=C\c2ccccc2)c2nc[nH]c2n1
InChIKey: UYLRIWLPRPMLQC-DAXSKMNVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.36, ALogP 2.74, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)c(C)o1
InChIKey: MRHJNIMUABLZHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.67, ALogP 4.65, HBA 5, HBD 1, PSA 61.61, QED 0.57
Compound (SMILES): CCCN(CCC)c1ccc(C2NC(N)=Nc3nc4ccccc4n32)cc1
InChIKey: YJEYLKCKKDRINS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 3.76, HBA 6, HBD 2, PSA 71.47, QED 0.7
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl
InChIKey: CEIXBKJZNWNJLH-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 357.91, ALogP 2.5, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1
InChIKey: IRWRHUHBMVKJBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.42, ALogP 4.29, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c3ccccc3nc-2c1O
InChIKey: ZAUGSBUGHMLHFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.58, ALogP 3.87, HBA 7, HBD 1, PSA 74.49, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: KDPPLWQPWMWDOG-WEVVVXLNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: OICPZZABNYSCCU-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 439.49, ALogP 1.45, HBA 6, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: MSMROTKSZPELPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.84, HBA 5, HBD 1, PSA 92.61, QED 0.52
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: JCLFQTGEMGXWEX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.81, ALogP 2.66, HBA 3, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): CCN1CCOC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: IXIDKVIQJYBWLC-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 307.31, ALogP 1.17, HBA 5, HBD 1, PSA 101.78, QED 0.65
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIKey: LHASBUWCUHKWOO-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.37, ALogP 1.58, HBA 3, HBD 0, PSA 28.48, QED 0.77
Compound (SMILES): COCCCNc1nc(=O)n(-c2ccc(F)cc2)c(=O)[nH]1
InChIKey: RXOWGUFTBZCDER-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.29, ALogP 0.51, HBA 6, HBD 2, PSA 89.01, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(Br)o1)CC2
InChIKey: SRIFWKZPPZSASD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.21, ALogP 3.26, HBA 4, HBD 0, PSA 51.91, QED 0.84
Compound (SMILES): COc1ccc(CCNc2ccncn2)cc1OC.Cl
InChIKey: ZGIDTJCIVZQVEH-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 259.31, ALogP 2.15, HBA 5, HBD 1, PSA 56.27, QED 0.86
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIKey: VEWBUIIFPDOYCO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.95, ALogP 5.12, HBA 5, HBD 1, PSA 69.96, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
InChIKey: XFTQRQAYSLSXPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.26, ALogP 3.33, HBA 6, HBD 2, PSA 113.81, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)Cc2ccco2)cc1
InChIKey: ZDZXYLXQIPBSDR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.48, ALogP 5.64, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: CKCCZJREWCGALR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.45, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1
InChIKey: KTEVTQBRBMKFKL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.61, ALogP 2.5, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc12
InChIKey: NMTYHNHCJCJIAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): O=C(Cc1cccs1)NCc1ccc(Cl)cc1
InChIKey: FTCWECMGRCMAJR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.76, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccccc3)c2=O)cc1
InChIKey: CDMJYZVKNAEVQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.76, ALogP 3.69, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: ZLEOGEXBEWODOC-ITXGLIFPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 588.71, ALogP 4.91, HBA 7, HBD 0, PSA 108.82, QED 0.38
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c1
InChIKey: GEJVYKCECTVSQT-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 505.57, ALogP 3.13, HBA 7, HBD 3, PSA 139.9, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1
InChIKey: MLZRBVVWHVXESI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.42, ALogP 0.93, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC(C)C(=O)Nc1cccc2nsnc12
InChIKey: IRGPRNFQJUFQQM-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 221.28, ALogP 2.29, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(-n2cnnn2)c1
InChIKey: DMPFAPRHPKXLTG-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 273.3, ALogP 0.57, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)ncn2C
InChIKey: SBJICYFHVHJPAU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1noc(-c2ccc(N3CCCCC3C)c([N+](=O)[O-])c2)n1
InChIKey: GLCLEHFNTRTLEM-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 302.33, ALogP 3.33, HBA 6, HBD 0, PSA 85.3, QED 0.64
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)ccc21
InChIKey: QTSMSTHIKWRSTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.91, ALogP 2.96, HBA 6, HBD 1, PSA 101.62, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIKey: VSOIQYGPNDWVAW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.27, ALogP 4.1, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: RZBKZNYVDFDGCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.47, ALogP 3.86, HBA 5, HBD 1, PSA 53.01, QED 0.64