lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: GJQPNMSIKFOZTA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 282.31, ALogP 1.05, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC
InChIKey: VAIBGAONSFVVKI-CIFLJJJCSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.75, ALogP 3.95, HBA 10, HBD 3, PSA 164.5, QED 0.08
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccc(F)cc2)c1
InChIKey: JALDHDPJGYYZHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 391.44, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIKey: ZEWFZUQZAKSPPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.67, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: QPUYIMLYYJDHLD-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 492.96, ALogP 3.42, HBA 7, HBD 0, PSA 78.59, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: DRTIOHBSDMHXQC-IRXDYDNUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 567.68, ALogP 3, HBA 9, HBD 4, PSA 177.81, QED 0.18
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2o1
InChIKey: DUCXQFAHDINGEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NCCn2ccc3ccccc32)c1
InChIKey: GLPKFEYTIRMYNO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2
InChIKey: FQRBTTQBGJJJFX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 548.59, ALogP 5.92, HBA 8, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIKey: IFJGGROVKISORJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.55, ALogP 5.19, HBA 7, HBD 1, PSA 61.2, QED 0.37
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: RVSHTIRVZIHMIC-GDNBJRDFSA-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 407.49, ALogP 2.95, HBA 7, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HLVKHXITUYLIIC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.69, ALogP 4.46, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): C=CCN(C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: HCTUMOINXPSMNJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.56, ALogP 2.4, HBA 9, HBD 0, PSA 143.15, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1
InChIKey: LIQNRJSXVNLBLB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 386.38, ALogP 4.06, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)cc1
InChIKey: WHOCEWZWLHRUHU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: OFSBFCPWCJCQJI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.88, ALogP 4.5, HBA 5, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: IAOBGROLZYCZLN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ZBKDVNCWVURQKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.4, ALogP 5.72, HBA 4, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-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 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1
InChIKey: RAWXJJQWLNGKQM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccccc2)c(C)o1
InChIKey: BOMAVUCJPDMXJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.19, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: AEWHVTGTVLCLPQ-NDENLUEZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.36, ALogP 3.93, HBA 6, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: XJSYSXHTWIZCMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.98, ALogP 4.8, HBA 6, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCn2c1nc1ccccc12
InChIKey: LPJUVMOAYGLXFX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.29, HBA 4, HBD 0, PSA 51.27, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1
InChIKey: VSLIORFJEVBLSG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)s1
InChIKey: WJGRHTNRJDYYMY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.57, ALogP 4.39, HBA 8, HBD 1, PSA 80.66, QED 0.63
Compound (SMILES): Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: CVEWHOBPQRANRF-HMMYKYKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.55, ALogP 5.89, HBA 4, HBD 0, PSA 45.56, QED 0.54
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
InChIKey: CRPJFFCFQDTCKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): COc1ccc(OC(=O)Nc2ccccc2)cc1
InChIKey: OKZNBJVONJHCEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.26, ALogP 3.31, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnnn3C3CCCCC3)CC2)c1.Cl
InChIKey: AJZKEPPIOLMNEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.5, ALogP 3.12, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: HSIQQUGHKMADQR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.45, ALogP 2.49, HBA 8, HBD 1, PSA 123.86, QED 0.62
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: LGCFNJFQGBYIKL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1
InChIKey: UUBCUYADTFBTPN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.51, ALogP 5.66, HBA 5, HBD 1, PSA 63.08, QED 0.35
Compound (SMILES): CCCCN1C(=O)/C(=C\c2ccco2)C(=O)N(CCc2ccccc2)C1=O
InChIKey: RMKGLERGVUKAJF-OBGWFSINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.5, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1O.Oc1cccc2cccnc12
InChIKey: GOEKBPHGLUYFOX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C1OC(c2ccco2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: ZNSQBTBEQOALTN-UVTDQMKNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.29, ALogP 4.9, HBA 5, HBD 0, PSA 64.94, QED 0.48
Compound (SMILES): N#C/C(=C/Nc1ccccc1)c1ccsc1
InChIKey: ILFIYBBQXVIHCB-XFXZXTDPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.3, ALogP 3.72, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CXQCGFPKMNQWJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.97, ALogP 2.59, HBA 7, HBD 1, PSA 79.16, QED 0.57
Compound (SMILES): CC(C)N1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N
InChIKey: LOZJWTGJGPLZCJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.41, ALogP 1.44, HBA 6, HBD 3, PSA 88.87, QED 0.64
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc2nsnc12
InChIKey: GRRMHMWTHQMSEH-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 391.87, ALogP 3.03, HBA 8, HBD 1, PSA 103.76, QED 0.58
Compound (SMILES): COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1
InChIKey: WEZNJWCSTQIALJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.33, ALogP 3.07, HBA 5, HBD 0, PSA 53.6, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIKey: ZKMSQFNCYCQUPB-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 327.38, ALogP 3.61, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
InChIKey: IWTGDPQQVJFJHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.45, ALogP 0.63, HBA 7, HBD 4, PSA 142.7, QED 0.36
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(F)cc3)nc2c1
InChIKey: CHCAULJEPZZZIF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 10822 nM (pChEMBL 4.96999979019165)
Descriptors: MW 340.35, ALogP 3.59, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ZYGYCMUYEJACGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.57, ALogP 3.98, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NNC(=S)NCC1CCCO1
InChIKey: QLPVCDDMYSZULR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 362.28, ALogP 2.21, HBA 3, HBD 3, PSA 62.39, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: HPJPWQIHRJZRDT-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.32, ALogP 3.91, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccc(F)cc5)CC4)ccc3n2)CC1
InChIKey: OYZFWPUFBZYHMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.67, ALogP 4.34, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1
InChIKey: QVVAQOBOUZISFJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.25, ALogP 3.81, HBA 6, HBD 1, PSA 101.29, QED 0.77
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1
InChIKey: IRCJZQBVDJIUMD-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.49, ALogP 4.52, HBA 7, HBD 1, PSA 96.53, QED 0.62
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIKey: XUCHGZSWIFQDAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.34, ALogP 1, HBA 6, HBD 1, PSA 94.2, QED 0.77
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCC3)cc1.[Br-]
InChIKey: UVEOZBAAJGCZPT-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.4, ALogP 3.78, HBA 2, HBD 0, PSA 18.04, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cccc(O)c4oc3=O)[nH]c2c1
InChIKey: OBPMRCNMYSCRPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.28, ALogP 2.74, HBA 5, HBD 3, PSA 116.42, QED 0.49
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.Cl
InChIKey: VZMLTQMPRKQJAA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1
InChIKey: AFNRNLJHETZADJ-UYRXBGFRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)cc1
InChIKey: FQDGSIJSQJTYRI-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 386.47, ALogP 4.02, HBA 5, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIKey: CNQJGOUWPQEPPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.78, ALogP 2.56, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1
InChIKey: PBTYGGSCITYNLD-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.37, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC
InChIKey: UMBMNHIANPTDOF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.45, ALogP 2.56, HBA 4, HBD 3, PSA 71.95, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C
InChIKey: APQJYKUQUGXGIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): CCCCN(CC)C(S)=Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: HXZYFUQPQOAXCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.61, ALogP 4.33, HBA 4, HBD 1, PSA 34.97, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1
InChIKey: FQIAIFNIDXAKHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP 1.29, HBA 7, HBD 2, PSA 142.19, QED 0.61
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4cccs4)c3)nn2)CC1
InChIKey: VOJIUXQIUGXGLD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.56, ALogP 4.24, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1
InChIKey: PQLPXYDIKRXPGJ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.44, ALogP 3.73, HBA 6, HBD 1, PSA 97.66, QED 0.54
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\C=C\c1ccco1
InChIKey: BFUPUTNYJMGQRD-NQDFZQDQSA-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 299.71, ALogP 3.83, HBA 4, HBD 0, PSA 51.8, QED 0.64
Compound (SMILES): CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S
InChIKey: FXLDSWUHIFVNKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67532 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.47, ALogP 2.84, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): COc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: GQWGPLPTWBAFEK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.62, ALogP 3.8, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: YYHRIPOTIDONSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2
InChIKey: URRAEHCQHZSLIK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 306.32, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1
InChIKey: QYUFUYCMLKOCMZ-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 436.57, ALogP 3.8, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): Clc1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)o2)c1
InChIKey: XQWNZDOKEOWJGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.72, ALogP 5.93, HBA 5, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): O=Cc1nc(-c2ccc(Cl)cc2)n2ccccc12
InChIKey: WMDCWTLEGLJZAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.69, ALogP 3.47, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: BHNGHXARKBYTKK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIKey: RMDBQDQUGXNAGF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.36, ALogP 1.49, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1
InChIKey: PILOBRRXFYKJKK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 277.36, ALogP 2.32, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: FNPUYOVZKMKXSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.8, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: VQYBYCNBKCIVKL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1
InChIKey: ZXISXYRWEBDUBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.93, ALogP 3.4, HBA 8, HBD 1, PSA 104.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: PXIXEXGTLKBBNR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 4.77, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: HQKVNUOWAKPSMD-YVUFSYKSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 662.74, ALogP 5.23, HBA 11, HBD 2, PSA 135.53, QED 0.13
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: BOURSPPWKPZKLP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.45, ALogP 3.48, HBA 9, HBD 4, PSA 176.49, QED 0.13
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1
InChIKey: NCXUZDSRDQUWKN-OUKQBFOZSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.43, ALogP 4.2, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nn2c1O
InChIKey: ITQZPGTWOZDMSU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.52, ALogP 3.35, HBA 8, HBD 1, PSA 106.26, QED 0.72
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LIGYHAJEXQOUBI-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.42, ALogP 4.36, HBA 4, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: OSSYYBHSGMBOPJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.34, ALogP 4.21, HBA 6, HBD 0, PSA 65.53, QED 0.56
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.Cl
InChIKey: KTSRCTOUNGGQEI-VKZSXHDKSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 569.61, ALogP 2.16, HBA 11, HBD 4, PSA 163.06, QED 0.33
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCCC2=CCCCC2)c1C
InChIKey: HDCLEUCXPXGNMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.39, ALogP 3.45, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: BJYOLTAEKKDDFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 307.36, ALogP 3.22, HBA 6, HBD 1, PSA 79.67, QED 0.71
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1
InChIKey: CGYIUMHUNJWRHG-VLGSPTGOSA-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 454.55, ALogP 5.97, HBA 5, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1
InChIKey: UYARXVUXHHGCMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.41, ALogP 3.13, HBA 6, HBD 1, PSA 86.36, QED 0.57
Compound (SMILES): COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O
InChIKey: RPDACWPAOYKKEZ-AUWJEWJLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: BKMAXMMHJRZQTL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66