lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnc2c(Cl)cc(Cl)cn12
InChIKey: SFDCFRPPNYYDAH-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 421.31, ALogP 4.2, HBA 6, HBD 0, PSA 67.57, QED 0.34
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: AUBGSRQPMXFMNA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.35, ALogP 3.16, HBA 5, HBD 0, PSA 53.23, QED 0.75
Compound (SMILES): Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIKey: AADOHPJLNNJGGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.79, ALogP 2.95, HBA 8, HBD 3, PSA 128.23, QED 0.53
Compound (SMILES): C=CC[n+]1c(-c2ccc(C)cc2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: HYDFSKIMTJVLPG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.48, ALogP 4.35, HBA 3, HBD 3, PSA 57.04, QED 0.35
Compound (SMILES): NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: XDLPTRXKGJMEAX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.27, ALogP 2.32, HBA 4, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: WLWBRKHXXUQAMW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.5, ALogP 2.16, HBA 8, HBD 2, PSA 138.79, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1
InChIKey: VIXUTLLFLHGTCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.52, ALogP 3.97, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl
InChIKey: IRGHAZKPYWCOBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.05, ALogP 3.72, HBA 8, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: CGPUIQAUKIUJQH-DHDCSXOGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.56, ALogP 2.06, HBA 6, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)c(C)c1
InChIKey: DJRLBQNEZHIQQM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.41, ALogP 1.08, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): O=C(O)CCC(NC(=O)c1cncc(O)c1)C(=O)O
InChIKey: XFZGYOJFPGPYCS-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 268.23, ALogP -0.16, HBA 5, HBD 4, PSA 136.82, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QKMNGBOIEMAXIZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.48, ALogP 2.59, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1
InChIKey: ANNOYVLSNISEPX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.31, ALogP 3.22, HBA 6, HBD 0, PSA 81.05, QED 0.69
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1
InChIKey: MXHSRDALTIENSG-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 448.57, ALogP 2.78, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: RAWAEJBUHYVAIP-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 430.53, ALogP 4.97, HBA 4, HBD 1, PSA 62.55, QED 0.43
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: QUTJYKWVDDQSCH-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 307.26, ALogP 3.83, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl
InChIKey: BTFBVNJSLGSDIS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): COc1ccccc1OCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: CNQRVERNHNTVSO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.4, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2F)c(O)n1
InChIKey: DXJVPZQRDUMVJJ-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 281.31, ALogP 2.38, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N1CCCc2ccccc21
InChIKey: LJGHELOPTFSCJN-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 388.42, ALogP 4.15, HBA 5, HBD 0, PSA 64.68, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2)cc1
InChIKey: XVBOCNWXPPIEKE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.35, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: HPIATNJAIVPOST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.83, ALogP 2.86, HBA 5, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): CCC(C)N=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: BNVIHRYZPJVFAS-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 385.58, ALogP 4.18, HBA 4, HBD 2, PSA 43.76, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1
InChIKey: HKHFCDOQPOWYPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.38, ALogP 1.48, HBA 10, HBD 1, PSA 125.03, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIKey: PATLRCDVWWHKOB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.51, ALogP 3.34, HBA 7, HBD 1, PSA 100.1, QED 0.54
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccnc3)C(S)=NCCCN(C)C)c(O)nc12
InChIKey: ZSIAZVSWMSWJIF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.59, ALogP 3.88, HBA 5, HBD 2, PSA 64.85, QED 0.25
Compound (SMILES): Cc1ccc(OCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIKey: YMSWUZPOYKVRAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 3.02, HBA 6, HBD 0, PSA 95.74, QED 0.33
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C
InChIKey: DZMVEEBRYYEFAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.44, ALogP 2.16, HBA 7, HBD 0, PSA 94.91, QED 0.36
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nnc12
InChIKey: LHOHNDVZIVBQOU-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 468.54, ALogP 5.01, HBA 8, HBD 0, PSA 82.4, QED 0.2
Compound (SMILES): O=C(CSCCc1ccccn1)Nc1ccccn1
InChIKey: FWHXEVGYFHJAMO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.36, ALogP 2.39, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1
InChIKey: FVPHNSAFUVBZID-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.55, ALogP 6.2, HBA 6, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1cnccn1
InChIKey: ODHGFPONGSCLQX-YPMHNXCESA-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 339.29, ALogP 0.32, HBA 7, HBD 1, PSA 104.62, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-]
InChIKey: DPHZYQJBZIKIHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.76, ALogP 3.81, HBA 5, HBD 2, PSA 97.16, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2)o1
InChIKey: NHXAZSHTQSMJPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.22, ALogP 2.98, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCCCn1c(Nc2ccc(OC)cc2)nc2ccccc21
InChIKey: VDWRGJTVCVIHSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 4.59, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)c1
InChIKey: QYCMRDBFWOTUOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 2.59, HBA 8, HBD 1, PSA 110.6, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1
InChIKey: ZAUJYJRFTUQFRX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 1.08, HBA 6, HBD 1, PSA 88.83, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)no1
InChIKey: JMLRAYQWUARGFY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.42, ALogP 1.63, HBA 7, HBD 1, PSA 118.54, QED 0.87
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc3[nH]c(-c4ccncc4)nc3c2)cc1
InChIKey: OOSBILCYCJFVSX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.36, ALogP 3.46, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl
InChIKey: YGMSKMQPOMMMKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.87, ALogP 4.87, HBA 6, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1
InChIKey: HFACXKODVDREPN-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 515.59, ALogP 0.26, HBA 9, HBD 1, PSA 122.95, QED 0.48
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnnn1Cc1ccccc1
InChIKey: FAGITNSBBWEHKG-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 345.47, ALogP 2.6, HBA 6, HBD 0, PSA 63.91, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl
InChIKey: GBNQXBMYVNIOPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.29, ALogP 3.21, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: KLZNFDDXLDAXKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.53, ALogP 2.7, HBA 5, HBD 1, PSA 71.11, QED 0.65
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1Br
InChIKey: NRALNRDJXAGCGF-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 388.29, ALogP 3.94, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1
InChIKey: MEMJSMOSVCQVGK-ATVHPVEESA-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 528.32, ALogP 3.53, HBA 6, HBD 3, PSA 151.78, QED 0.22
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(C)cc2)c1=O
InChIKey: GHHGMTXOHMQSHV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.32, ALogP 2.6, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): Cc1c(C)[n+]([O-])c(-c2ccco2)c(C)[n+]1[O-]
InChIKey: GAKFBZAREZQDOR-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 220.23, ALogP 1.14, HBA 3, HBD 0, PSA 67.02, QED 0.53
Compound (SMILES): Nc1nn2c(O)cc(-c3ccccc3)nc2c1N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XLSQRWQKNJFYQZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.43, ALogP 2.75, HBA 9, HBD 3, PSA 161.32, QED 0.44
Compound (SMILES): O=C(CCc1nnc(-c2ccccc2)o1)NC1CCCCC1
InChIKey: PKILVWKPEKDTJC-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 299.37, ALogP 3.12, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(O)c1ccccc1
InChIKey: YBPCEWKQGBHPHP-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 407.47, ALogP 3.29, HBA 5, HBD 2, PSA 88.77, QED 0.61
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: VLNFWEAQVNZMNH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.54, ALogP 3.94, HBA 7, HBD 1, PSA 73.97, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: ZMIADMAEIXTBQT-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 340.43, ALogP 2.13, HBA 7, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): Cc1ccc(F)c(C2C3C=CCC(c4cccc(-c5ccc(N(C)C)cc5)c4)C3C(=O)N2Cc2ccccc2)c1
InChIKey: MPFFKZYELKBLAX-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 530.69, ALogP 7.93, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: DLOMVCMUKAQRFA-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 = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 337.34, ALogP 2.76, HBA 6, HBD 2, PSA 101.41, QED 0.71
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HMFRSZJRMIDRGJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.28, ALogP 4.57, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: LDOMMSRKRUYNGS-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 379.49, ALogP 3.8, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIKey: JOHLXSYQNOBEBL-WQLSENKSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.31, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCCC1
InChIKey: COKVVTOXUZHZKI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.48, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)nc(O)c12
InChIKey: YXNULHVWKIMPGH-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 431.47, ALogP 3.63, HBA 9, HBD 2, PSA 114.02, QED 0.46
Compound (SMILES): CC1(O)C[C@]2(C)N(O)C3CCCC[C@@H]3N2O1
InChIKey: BNONAEFSRJRCND-LIZLNQBYSA-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 228.29, ALogP 1.06, HBA 5, HBD 2, PSA 56.17, QED 0.65
Compound (SMILES): CC1CN(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2)CC(C)O1
InChIKey: LGJUCTFKIRPRHL-WLRTZDKTSA-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 329.36, ALogP 1.35, HBA 6, HBD 1, PSA 72.39, QED 0.79
Compound (SMILES): CCOc1cc(CNCC(O)c2ccccc2)cc(Cl)c1OC.Cl
InChIKey: CUPPVSBCZNKNGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCC
InChIKey: SGJRYCIKRIRQHA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 407.51, ALogP 4.17, HBA 5, HBD 2, PSA 84.23, QED 0.43
Compound (SMILES): COc1ccc(-c2ncccc2O)cc1
InChIKey: XRYUYXUOBRWERE-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 201.22, ALogP 2.46, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): Cc1c(C(=O)c2ccc(N(C)C)cc2)c2ccccn2c1CCC#N
InChIKey: WVYXBEVQHADXGU-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 331.42, ALogP 4, HBA 4, HBD 0, PSA 48.51, QED 0.66
Compound (SMILES): Cc1ccc(F)cc1NC(=O)CCC(=O)c1cccs1
InChIKey: SCDJRTBDOSVYKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N(C)C1CCCCC1.Cl
InChIKey: GAUHZYXIYCQJIF-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 305.47, ALogP 3.75, HBA 5, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): CCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIKey: MXUBTXLOZOJTBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 2.95, HBA 7, HBD 1, PSA 80.99, QED 0.62
Compound (SMILES): CCN1CCn2c1nc(N1CCCCC1)nc2=O
InChIKey: QEYFFMDYQZEMHH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.32, ALogP 0.47, HBA 6, HBD 0, PSA 54.26, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1C.Cl
InChIKey: DIRZUVDMGFYHGA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)/C=C\C(=O)O
InChIKey: WDANBVWZPKYJKB-PLNGDYQASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 255.66, ALogP 1.93, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(CSc1nnc(O)nc1O)Nc1ccc(C(=O)O)cc1
InChIKey: NNVCPSGPLJNJIS-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 322.3, ALogP 0.71, HBA 8, HBD 4, PSA 145.53, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1
InChIKey: WYIQYOLDMRCQIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.44, ALogP 1.74, HBA 4, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): Clc1cccc(NCc2nnc3n2CCCCC3)c1
InChIKey: CZVBAGFPAHGMNX-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 276.77, ALogP 3.27, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1
InChIKey: JYJTXGHWLJXEBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3cccc(C)c3C)c2C1=O
InChIKey: SYPKCBONPLZGFK-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 338.41, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(/C=C/c2ccco2)N3)C1
InChIKey: XGLVTTABPAVMKO-SNAWJCMRSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.4, ALogP 2.52, HBA 5, HBD 2, PSA 57.51, QED 0.89
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIKey: XOUQDZWYJLORET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.76, ALogP 3.27, HBA 4, HBD 2, PSA 74.15, QED 0.89
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: NWEGNXROZZCFRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.3, ALogP 2.4, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: OEHSZBCETCPURM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.35, ALogP 0.87, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2cc(OC)ccc2OC)cc(C(=O)OC)c1
InChIKey: RJQZWKYIISZZOL-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 388.38, ALogP 2.92, HBA 7, HBD 2, PSA 112.19, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C
InChIKey: FWINZEPMEHXKFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.57, ALogP 4.8, HBA 6, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): Nc1nn2c(-c3ccccc3)cc(O)nc2c1N=Nc1ccc(Br)cc1
InChIKey: UMMCYDXVJFEAOF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.25, ALogP 4.86, HBA 7, HBD 2, PSA 101.16, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1F
InChIKey: RNNNYHXLQQDMPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 3.47, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIKey: BLFBIXPQOJFXQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.42, ALogP 2.62, HBA 7, HBD 0, PSA 94.76, QED 0.75
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F
InChIKey: TYDURSYUFVLTAD-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 339.35, ALogP 1.39, HBA 8, HBD 0, PSA 83.31, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)NCC1OCCc2ccccc21
InChIKey: LRKILKISFARFOI-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 281.36, ALogP 2.66, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIKey: XSSWBZATTHQFFN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.44, ALogP 3.7, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CN(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: NPKMMTCMJMJPDG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 2.25, HBA 3, HBD 0, PSA 60.93, QED 0.84
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1
InChIKey: MBSGPAGUCVCSTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.38, ALogP 3.22, HBA 4, HBD 1, PSA 72.2, QED 0.94