lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: TUXNHFUXZNQYFF-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 451.55, ALogP 5.96, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CCOCc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: YSPMOBGXDMSYBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.38, ALogP 2.65, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccccc1Cl
InChIKey: MILFKRBAENCAEW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 259.76, ALogP 2.56, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccco1)NC(=O)c1ccco1
InChIKey: CYRKIWNYSPIWRS-UYRXBGFRSA-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 389.41, ALogP 3.48, HBA 4, HBD 3, PSA 100.27, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1
InChIKey: PTHGOTKNHHIFDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.68, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CC
InChIKey: OZFSIKFTRRUDES-RIYZIHGNSA-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 263.36, ALogP 3.45, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: HABUIDXNHNAISV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.42, ALogP 4.18, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: ABENXYIRKLNIOP-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 364.45, ALogP 4.44, HBA 5, HBD 1, PSA 78.35, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1
InChIKey: OKJUGCPAZZNJLD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.82, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: YVLXJJPFNLPGOS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.43, ALogP 2.49, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(=O)NC1CCCCC1
InChIKey: DMORMVRLLXPVOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.98, ALogP 2.93, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1ccccn1
InChIKey: CBZQHICWBVVOJL-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 334.47, ALogP 4.19, HBA 4, HBD 0, PSA 63.71, QED 0.81
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1
InChIKey: FQOAJFBSBGQWNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.41, ALogP 3.88, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): N#CCSCC(=O)Nc1ccc(Cl)cc1
InChIKey: DIXZMFBEMUCYOV-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 240.72, ALogP 2.54, HBA 3, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIKey: KLCUXZSWQVIWDC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 506.63, ALogP 4.13, HBA 5, HBD 3, PSA 107.61, QED 0.43
Compound (SMILES): CCc1nnc(S)n1N=C1CCC(C)CC1
InChIKey: HHVNZFWEBYZGLJ-ZROIWOOFSA-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 238.36, ALogP 2.54, HBA 5, HBD 1, PSA 43.07, QED 0.8
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: ZQTVPWAKQBPUDI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.37, ALogP 1.44, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: SXXZOEIIAUFTSI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 4.46, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
InChIKey: BHQAJSGZFHSSJY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.8, ALogP 4.56, HBA 5, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)NC(C)C)nc2c1
InChIKey: MSNQKGMBIORZGV-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 = 1995262.3 nM (pChEMBL 2.700000047683716)
Descriptors: MW 279.37, ALogP 2.19, HBA 4, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)c1
InChIKey: WYGAGHAVIDWXPU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.56, ALogP 3.27, HBA 7, HBD 2, PSA 89.43, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c(OC)c1
InChIKey: QUXUWFPYKBTPME-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 2, HBA 8, HBD 1, PSA 100.79, QED 0.6
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N
InChIKey: CQBKQTNTHHFVDQ-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 485.59, ALogP 2.57, HBA 8, HBD 3, PSA 140.64, QED 0.45
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIKey: OAJDVBJWASMZHT-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 313.4, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(=O)O.O=S(=O)(Cc1ccccc1)N1CCNCC1
InChIKey: GVFBSJCCGLMZPO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.33, ALogP 0.42, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCCNCCO.O=C(O)C(=O)O
InChIKey: WBJXZWSAFMUMFJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.77, ALogP 2.42, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: BRCYHVMNAQBSJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.49, ALogP 4.07, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1
InChIKey: PITSVUIDEIBSPA-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 444.43, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC
InChIKey: YEGDJFAAAMWXCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: XMYDQZMDMBKIEW-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 258.35, ALogP 2.97, HBA 4, HBD 2, PSA 46.01, QED 0.56
Compound (SMILES): Cc1ccc(C)c(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c1
InChIKey: VDMIHRTUOCVVJH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.55, ALogP 3.35, HBA 3, HBD 2, PSA 82.27, QED 0.8
Compound (SMILES): Cc1nn(C(C)C)c(C)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QYVJNOLAQFWVNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 5.74, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F
InChIKey: XMUVBCRJUTWCJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.17, ALogP 1.67, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: CAWNGUOMOKAJSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.84, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIKey: CJDXMEZNQPGKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.25, ALogP 3.84, HBA 8, HBD 2, PSA 126.24, QED 0.53
Compound (SMILES): COC(=O)c1c(C)nn(-c2ccccc2)c1N
InChIKey: KASJAHNEUJSZQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.25, ALogP 1.55, HBA 5, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): O=C(O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: UGKVTLTXZYWVMW-QFBILLFUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.27, ALogP 3.96, HBA 4, HBD 2, PSA 75.99, QED 0.74
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: QSWAQAJFVLQKCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.53, ALogP 4.58, HBA 6, HBD 1, PSA 88.96, QED 0.51
Compound (SMILES): O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCN(C2CCCCC2)CC1
InChIKey: GRIGDOGQYPWTIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.61, ALogP 4.26, HBA 5, HBD 1, PSA 61.34, QED 0.72
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21
InChIKey: LMUBHLFRRSYMJW-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 471.94, ALogP 3.97, HBA 7, HBD 1, PSA 99.52, QED 0.45
Compound (SMILES): Nc1nonc1-c1noc(CCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: XFNHYYFVELFPNF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.3, ALogP 0.93, HBA 9, HBD 1, PSA 141.24, QED 0.67
Compound (SMILES): COc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: IFQRJYLUJZMSRO-OUKQBFOZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501.65, ALogP 4.4, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): CC(O)CNc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIKey: ZSLFRTRHWPFIIR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 3.29, HBA 5, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)cc2)n1
InChIKey: ZDRAGGKZUHQBNC-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 403.53, ALogP 3.95, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): CCCCN(CCCC)CC(O)COc1ccccc1Br.Cl
InChIKey: GOAAOIJIWJQPDA-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 358.32, ALogP 4.09, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OSUYXBHXTKKQEJ-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 332.45, ALogP 4.4, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIKey: VYTQUECIKDKBLM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.93, ALogP 2.74, HBA 7, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): Nn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: WQDWGCFECWBRRJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.39, ALogP 3.7, HBA 6, HBD 1, PSA 69.87, QED 0.46
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: IUINHBVNCSGIEX-VURMDHGXSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 1.61, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)N1CCOCC1
InChIKey: DPHSVNDBIJMJLQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 2.8, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(Br)cc12
InChIKey: QJHUHCHPUMHUJC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.22, ALogP 2.89, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12
InChIKey: RIXFSDJJWDSIGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.43, ALogP 4.31, HBA 7, HBD 1, PSA 97.33, QED 0.39
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O
InChIKey: ZYDUJDQDXAMMRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 2.63, HBA 5, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIKey: SIYSKIUBEJEFHQ-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 398.51, ALogP 2.03, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1
InChIKey: VWGICUWYALNOJQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.47, ALogP 3.64, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1)c1ccccc1
InChIKey: VVDQEWYMZIZMDY-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 = 18545.32 nM (pChEMBL 4.730000019073486)
Descriptors: MW 450.52, ALogP 6.43, HBA 5, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIKey: SKQULWSJQFDQMH-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 382.83, ALogP 5.69, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): CCOC(=O)Nc1cccc(OCC(=O)Nc2ccccc2OC)c1
InChIKey: HGGBOJHRFUPEKC-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 344.37, ALogP 3.28, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): CC1(C)CC(=O)C=C(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1
InChIKey: RXEOTUQRXZHADC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.41, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: ZCRQJLNQRPFHPO-HEHNFIMWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 5.43, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1ccc(-c2csc3nc(-c4cccnc4)nc(Cl)c23)cc1OC
InChIKey: YIQWXHJHNHBKHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.86, ALogP 5.09, HBA 6, HBD 0, PSA 57.13, QED 0.46
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C
InChIKey: YEDPTFYLYMNUJB-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 361.44, ALogP 3.37, HBA 5, HBD 1, PSA 85.46, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCC1
InChIKey: UTZBTVHBSJJMHL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.55, ALogP 2.61, HBA 6, HBD 1, PSA 101.62, QED 0.78
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCN1CCCC1=O
InChIKey: KZHMPEYTYKUIGG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.46, ALogP 0.64, HBA 4, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIKey: NVBWLUCRSSGBOQ-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 437.88, ALogP 5.02, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccccc1
InChIKey: SRPXOSLKGTZMHP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.34, ALogP 3.14, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SC)nn23)cc1
InChIKey: OFUCMXPHVMKRTO-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 286.36, ALogP 2.91, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): O=C(O)c1cc(-n2cccc2)ccc1N1CCOCC1
InChIKey: ANQJKFVOUAXTCA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 74268 nM (pChEMBL 4.130000114440918)
Descriptors: MW 272.3, ALogP 2.01, HBA 4, HBD 1, PSA 54.7, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: RWPHEHBKDYLACW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)CC1
InChIKey: QRJIWZHLCPUJOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.53, ALogP 2.84, HBA 8, HBD 0, PSA 119.52, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIKey: PIHSVCAAZRLWFX-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 390.48, ALogP 0.95, HBA 5, HBD 1, PSA 112.06, QED 0.74
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCc3cccc4[nH]ccc34)CCC2=O)cc1
InChIKey: XWZYACWEECGXQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.27, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2cccs2)CC1
InChIKey: CGXPUVMQEUGOFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.52, ALogP 4.3, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: SHPSSEOIZOTJJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.59, ALogP 2.63, HBA 5, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: QJUMWWZGDLTZAX-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 274.23, ALogP 2.1, HBA 6, HBD 2, PSA 115.69, QED 0.29
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: RQDYORNDFITGBU-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 459.5, ALogP 5.56, HBA 7, HBD 1, PSA 81.15, QED 0.25
Compound (SMILES): Cc1ccc2oc(N=C(N)NC(=O)C3CC3)nc2c1
InChIKey: KTOQJKLRNXMTNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP 1.61, HBA 4, HBD 2, PSA 93.51, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(NCc2cccc(OC)c2)c2ccccc2n1
InChIKey: PEYZYTBWXUNFMI-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.38, ALogP 3.43, HBA 6, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1
InChIKey: FRQWNDZJEKNDDT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.43, ALogP 4.89, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): CC1CN(C(=O)Nc2ccc3c(c2)OCO3)CC(C)O1
InChIKey: KCCFBFKOZFHMMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.06, HBA 4, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCC2)n3C)cc1
InChIKey: JJOMGIFDRQCIIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.5, ALogP 3.24, HBA 6, HBD 1, PSA 68.62, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: FZEDKXOPWINMGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.44, ALogP 3.43, HBA 6, HBD 2, PSA 110.53, QED 0.63
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nnc(CC(C)C)s3)nn12
InChIKey: UAGNFVLULTVRTA-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 317.38, ALogP 1.74, HBA 8, HBD 1, PSA 97.96, QED 0.79
Compound (SMILES): COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIKey: NHALTPWAAWRZPH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.63, ALogP 3.88, HBA 8, HBD 2, PSA 113.77, QED 0.31
Compound (SMILES): COc1ccccc1CNC(=O)c1cnn2c(C(F)F)cc(C)nc12
InChIKey: MZDLFNLFZRZLEC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.34, ALogP 2.91, HBA 5, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1
InChIKey: GSANQPSXWOWCPF-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 418.54, ALogP 4.41, HBA 5, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CCC[n+]1cn(/C(C([S-])=Nc2cccc(Cl)c2C)=C(/O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: OHOXLEXSRAMVIB-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 522.07, ALogP 6.48, HBA 6, HBD 1, PSA 59.86, QED 0.09
Compound (SMILES): CCC(C)NCC(O)COCc1ccc(Cl)cc1.Cl
InChIKey: ONFWALCGDAXDFL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.79, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: XRGRYVGJDVRJPA-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 2.41, HBA 5, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(C)c2)c1C
InChIKey: BJYDIYGSEXMJJV-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 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)C(=O)NCc1ccccc1Cl
InChIKey: YTWHZAJWDZQLPL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.76, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3cc(C)ccc3nc21
InChIKey: LCPGYLGLIXXEQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIKey: GHWBMURKXUDZMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.44, ALogP 5.32, HBA 3, HBD 0, PSA 43.37, QED 0.51