lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNCCN(C)C)c(Br)cc1OC1CCCC1.Cl
InChIKey: RADDIFSKFZSVRU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.32, ALogP 3.43, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): CSc1nc(N(C)C)nc(N(C)C#N)n1
InChIKey: FGEUUDOSWSOIQV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.29, ALogP 0.58, HBA 7, HBD 0, PSA 68.94, QED 0.42
Compound (SMILES): Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1C
InChIKey: VVGVYORKJMAOLC-PKNBQFBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 3.51, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: ITKGMHKZFFEQFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.51, ALogP 2.44, HBA 5, HBD 1, PSA 100.62, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIKey: VWOSKSRHKTZADM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 6.09, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1
InChIKey: YJPMPMSZUDFZST-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 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): Cn1c(NC(=O)c2ccccc2)c(-c2ccccn2)c(=O)c2ccccc21
InChIKey: LVDSSVVYHUYOJL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.4, ALogP 3.85, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): Cn1cc(-c2ccccc2C(N)=O)c(=O)c2cc(Cl)ccc21
InChIKey: QHVPEKUGQGGDKN-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 312.76, ALogP 2.96, HBA 3, HBD 1, PSA 65.09, QED 0.79
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: KUTKSPAJYIZJAJ-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 412.9, ALogP 4.34, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: LVEYPWQNSYTBLO-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 482.4, ALogP 4.89, HBA 6, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): COC(=O)c1sc2nc(CN3CCN(c4ccc(OC)cc4)CC3)nc(O)c2c1C
InChIKey: SFGMTSSSIMLCOI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.51, ALogP 2.82, HBA 9, HBD 1, PSA 88.02, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: QCSHFCFZUXIIBA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.83, ALogP 3.05, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(F)cc1F
InChIKey: BHHBLESYJTZROU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.36, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)n1
InChIKey: DUJWEXPTWKQUEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.52, ALogP 5.36, HBA 5, HBD 1, PSA 70.5, QED 0.57
Compound (SMILES): O=C(O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: OHLOFGIPLRRVHF-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 297.35, ALogP 3.08, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: QXAKUNVCWTUYJV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 501.38, ALogP 3.85, HBA 7, HBD 1, PSA 83.22, QED 0.53
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIKey: DBVORZNOVHHMJF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2771.34 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.42, ALogP 3.74, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GFCWVXQQAMWQJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.4, ALogP 3.31, HBA 6, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): O=C(Nc1ncccn1)C1c2ccccc2Oc2ccccc21
InChIKey: DLGJBHKBJSCXRW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.32, ALogP 3.35, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: BKCXNRAQBXZAPS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 4.18, HBA 4, HBD 2, PSA 100.92, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O
InChIKey: RUPVYFGQKRIGLO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.43, ALogP 2.45, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3CCCCC3C2=O)cc1Cl)c1cccs1
InChIKey: BTWRIIAMRZQASG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.88, ALogP 4.33, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)CS(=O)(=O)c1ccccc1
InChIKey: IMLQQNFMJIBHAG-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 358.38, ALogP 1.94, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): Cc1nnsc1[S+]([O-])c1ccccc1Cl
InChIKey: MXOBIYGWAIKMCT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 258.75, ALogP 2.67, HBA 4, HBD 0, PSA 48.84, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WGVFHSJBPDGSIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.17, ALogP 3.03, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1
InChIKey: SHFYFXBBUBHSER-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.5, ALogP 3.38, HBA 5, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIKey: MLQKIKLQKWYCOW-FOCLMDBBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.53, ALogP 3.96, HBA 4, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: RTBYQNZNPHRABM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.36, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: COQHIUONNFODBU-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 406.46, ALogP 2.03, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIKey: MMEQBAAOGVIZST-XFXZXTDPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.38, ALogP 2.46, HBA 4, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): CNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1.Cl
InChIKey: CXUCDSWUUXSVJK-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 383.43, ALogP 2.17, HBA 7, HBD 1, PSA 98.48, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1
InChIKey: SJLITXWNRDFAIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.46, ALogP 2.58, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCc2ccco2)n1
InChIKey: RGLJGXSVTRVHLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.32, ALogP 1.49, HBA 6, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: OABJPRBHEZREMF-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 281.31, ALogP 2.43, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1
InChIKey: FQRFZMUCTZLERR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.75, ALogP 3.99, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: JYFMRYBMIWHKPO-NRFANRHFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.55, ALogP 3.57, HBA 5, HBD 2, PSA 104.39, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: LKIVVHXRUQIQSS-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 439.51, ALogP 2.55, HBA 7, HBD 0, PSA 82.77, QED 0.55
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: JKEKMOLOEAQDTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.42, ALogP 4.1, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)nc(-c2ccccc2F)o1
InChIKey: RHKVYYBHOFBVJM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.16, ALogP 4.27, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): C=CCOc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: IZORQOGAWOPYPP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.76, ALogP 4.52, HBA 3, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1
InChIKey: JQFSUFXKUPUGBX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.58, ALogP 3.04, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: FUWCXWRBHYMAAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.61, ALogP 2.79, HBA 5, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): COc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIKey: QPIUOJGCQVLIFW-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 390.44, ALogP 3.68, HBA 7, HBD 1, PSA 70.43, QED 0.73
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1
InChIKey: MWBSLLDKKJHWRS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.53, ALogP 2.69, HBA 6, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): Cl.Nc1ccc(N(CCO)CCO)cc1
InChIKey: VEQZUTACSPQQEM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 196.25, ALogP 0.06, HBA 4, HBD 3, PSA 69.72, QED 0.58
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccco1
InChIKey: QQUBPQQDSLEKED-FNORWQNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.3, ALogP 2.39, HBA 7, HBD 1, PSA 120.91, QED 0.35
Compound (SMILES): Cc1cccnc1N=C(N)S
InChIKey: GHHXGWZMJBHPOM-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 167.24, ALogP 1.27, HBA 2, HBD 2, PSA 51.27, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2nc(CNCC(C)C)cs2)c1
InChIKey: KMQANTHGYIISKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.49, ALogP 3.69, HBA 4, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1
InChIKey: FJAMDZXFCWKQQU-VOTSOKGWSA-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 276.32, ALogP 1.6, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NN(C)c2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: GTPQSIHDXAVGOC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1
InChIKey: KHAGVRHLHJSBBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.3, ALogP 1.91, HBA 5, HBD 1, PSA 78.76, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIKey: XAJMNGYLEOEZBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.56, ALogP 2.05, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1
InChIKey: FOTXEOULZFGNOE-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 443.53, ALogP 2.53, HBA 5, HBD 1, PSA 103.86, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)cc1
InChIKey: XFTXNXNDSSZOSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.6, ALogP 5.4, HBA 6, HBD 1, PSA 63.99, QED 0.32
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIKey: RKMDRQXLVCSTBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.46, ALogP 2.75, HBA 8, HBD 1, PSA 110.02, QED 0.49
Compound (SMILES): CC(C)CN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: TUFPMLGVLOEHRT-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 508.52, ALogP 2.25, HBA 8, HBD 2, PSA 144.56, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Cl)cc1Br
InChIKey: YXDWLYAHXWHFOK-UXBLZVDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.81, ALogP 5.69, HBA 5, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RNFZDXVBENHKHK-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 272.33, ALogP 0.39, HBA 4, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): CC1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIKey: FSRSBDFGQBERFO-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.22, ALogP 3.03, HBA 4, HBD 1, PSA 75.48, QED 0.66
Compound (SMILES): COc1ccc2c(CC(=O)Nc3nccs3)coc2c1
InChIKey: CTUHMIMFEYRSSM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.33, ALogP 3.08, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(N)=O
InChIKey: KTPYJHGRGUTOKZ-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 333.37, ALogP 2.88, HBA 5, HBD 2, PSA 115.33, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)OCc1cccnc1)CO2
InChIKey: JGPRESQJYNPPBS-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 297.31, ALogP 2.61, HBA 5, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2ccccc2n1
InChIKey: WMQHASAZWNJAAN-JXMROGBWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.78, ALogP 4.98, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2CCc3ccccc3C2)c1.O=C(O)C(=O)O
InChIKey: ZBFFLISGONQTRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 3.34, HBA 4, HBD 0, PSA 55.61, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl
InChIKey: AKCHYOKGARVCPQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.94, ALogP 3.51, HBA 7, HBD 1, PSA 88.54, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIKey: VDOQHDLPZXLVIR-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 452.57, ALogP 2.15, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1
InChIKey: VNJQOXNJIXQZLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 435.38, ALogP 5.39, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)nc1
InChIKey: NSVTZCXPLBFYEI-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 317.78, ALogP 2.8, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: NNJABPLPNUWLEI-VAWYXSNFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.43, ALogP 3.86, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): CCN(CC)CCCOc1ccc(C)cc1Br
InChIKey: PMMVYKPNUAQVQH-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 300.24, ALogP 3.87, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1C
InChIKey: WJTZTXNYXUAUIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIKey: IIXNKHOCQMOBID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.8, ALogP 4.37, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: DZCGEYZDOSOTTR-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 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1C2c1ccccc1
InChIKey: RBXXALBHMDCCMU-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 423.48, ALogP 4.35, HBA 7, HBD 0, PSA 82.27, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(Br)c2)cc1
InChIKey: XYXZDCDAMRNHSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.28, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: CFHPDEAXQBVUNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.52, ALogP 1.39, HBA 7, HBD 2, PSA 131.11, QED 0.52
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: NOVHOGCNESUKMU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.41, ALogP 5.18, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)nn3-c3ccccc3)o2)cc1
InChIKey: AQUFGDHBRGGNLS-HMMYKYKNSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.46, ALogP 5.29, HBA 5, HBD 1, PSA 83.85, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: CQLQQSZKERJFLN-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 433.9, ALogP 3.8, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIKey: HVBZFNGSOLNUQB-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 398.38, ALogP 2.61, HBA 5, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): OCCNc1nc(Cl)nc(NCc2ccco2)n1
InChIKey: FZAPEBYTTIOSEM-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 269.69, ALogP 1.13, HBA 7, HBD 3, PSA 96.1, QED 0.72
Compound (SMILES): CCOc1ccccc1N(CC)C(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: WWXCDDHPZGHRIE-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 393.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1
InChIKey: XRHUYPCNVHEFFW-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 295.77, ALogP 3.32, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(NCCSc1ccc(Br)cc1)c1ccc2[nH]cnc2c1
InChIKey: ISSNFWUMBDUGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.28, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCOCC1
InChIKey: OVKIOBBOKRCVML-MDZDMXLPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.37, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: IKRSZAQFMHITKS-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 337.43, ALogP 2.37, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: UNQKDWAXBQZOKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.42, ALogP 1.59, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: BTLVITBYDTYASE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.55, ALogP 3.03, HBA 6, HBD 0, PSA 88.4, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Br)o1
InChIKey: DAZVTDIYVKZFND-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 377.19, ALogP 3.95, HBA 4, HBD 2, PSA 84.33, QED 0.67
Compound (SMILES): COc1ccccc1/C=C/CN1CC(C)OC(C)C1
InChIKey: WKQVWNKIOLJFHO-SOFGYWHQSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.37, ALogP 2.82, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: NJADQPPBRWNSRC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.87, ALogP 4.1, HBA 4, HBD 2, PSA 109.54, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: LIIRVMCPVAVHLF-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 367.45, ALogP 2.08, HBA 5, HBD 2, PSA 87.22, QED 0.81
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIKey: XHSIRQFMYOONNK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.01, HBA 5, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1
InChIKey: YQSPRFLNKVCSBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 4.88, HBA 4, HBD 0, PSA 44.24, QED 0.52