lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3.[Br-]
InChIKey: OJMHTYQOJQGAGB-OYXUYBEVSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.59, ALogP 6.26, HBA 2, HBD 0, PSA 38.02, QED 0.16
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VTWOMHOCNVJPET-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457.96, ALogP 4.53, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1F
InChIKey: REOUSSGUTFKMAI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)cc1OC
InChIKey: BDXQLRJYFWOUNU-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 407.42, ALogP 3.65, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1
InChIKey: CARLSXVWFPWVJT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.79, ALogP 3.94, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): Cc1cccnc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: RZGLZYIAEHMDHM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 2.61, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
InChIKey: GHFPSJBDOMRIEH-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 483.61, ALogP 2.69, HBA 8, HBD 1, PSA 89.05, QED 0.55
Compound (SMILES): C=CCNS(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N
InChIKey: PEUPCNYSPPZDRX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.76, ALogP 1.69, HBA 4, HBD 1, PSA 82.85, QED 0.85
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: FVHPVRJOGVLGHY-ONEGZZNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.7, ALogP 3.54, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: NJQFVNLYKBXBNK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.44, ALogP 2.9, HBA 6, HBD 1, PSA 77.68, QED 0.78
Compound (SMILES): Cc1c(-c2ccnc3cc(C(=O)O)nn23)cnn1C
InChIKey: ZKGJXIZZNSDXSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.31, QED 0.74
Compound (SMILES): CN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1
InChIKey: QWLQYXBHOYOBQL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.49, ALogP 2.09, HBA 8, HBD 0, PSA 82.13, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1
InChIKey: VSIBDRHENNWCPD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.56, ALogP 5.01, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCS(=O)(=O)C1
InChIKey: QERZDFNNLHGKNY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8493 nM (pChEMBL 5.070000171661377)
Descriptors: MW 340.19, ALogP -0.15, HBA 6, HBD 1, PSA 98.13, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1
InChIKey: POEJNBCTRBLOCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.36, ALogP 3.98, HBA 4, HBD 1, PSA 47.04, QED 0.91
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: XBMAMEIOODCOIC-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 484.94, ALogP 4.78, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIKey: YFDPXMOQHOLGFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 3.69, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl
InChIKey: HPHDKXHUWUKZDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.76, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1
InChIKey: UWVXHWIRTOFWPA-GXDHUFHOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.5, ALogP 4.34, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: WGYDGVPXPLIPIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.47, ALogP 5.29, HBA 5, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): COc1ccc2sc(C)[n+](C)c2c1.[I-]
InChIKey: CCYQXLMQIMFANU-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.28, ALogP 2.04, HBA 2, HBD 0, PSA 13.11, QED 0.63
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: VHPNPYTYAUDYFA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.49, ALogP 2.95, HBA 5, HBD 2, PSA 71.42, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIKey: GWPAWHCOHINMTJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.53, ALogP 3.07, HBA 6, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1
InChIKey: PEYJFBYGIVHBQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.38, ALogP 2.44, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)cc1
InChIKey: ALKYSSXVMHJAFX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.41, ALogP 3.78, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)on2)no1
InChIKey: MJFQUFIQPYJZMZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.29, ALogP 2.9, HBA 6, HBD 1, PSA 90.39, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
InChIKey: BSHMBAHJMWWVFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.45, ALogP 1.81, HBA 7, HBD 2, PSA 136.23, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1
InChIKey: AIWNODOLOXTCLJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.41, ALogP 5.02, HBA 6, HBD 0, PSA 73.93, QED 0.44
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-BSEPLHNVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): CCOc1ccc(-c2nnc(N(CC)C(=O)C3CCC3)s2)cc1
InChIKey: CCKOSFAJXZHVDT-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 331.44, ALogP 3.76, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: RMGILKZSADYARH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.46, ALogP 4.84, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
InChIKey: JLPGEQRLJGECLF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.4, ALogP 2.89, HBA 4, HBD 1, PSA 79.62, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: ZFCNZNHYRCZGNT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.1, ALogP 3.67, HBA 6, HBD 0, PSA 95.2, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIKey: LZXZFWUIOLLEKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.36, ALogP 4.4, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cnc2ccccc2c1
InChIKey: DEVYNCLFJSDHLT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.56, ALogP 3.66, HBA 8, HBD 1, PSA 119.04, QED 0.4
Compound (SMILES): COc1ccc(-c2csc(-c3ccccc3)n2)c(OC)c1
InChIKey: UYAPYZIXBMPWKE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOc1cc(NC(=O)C(C)C)c(OCC)cc1N=C(S)Nc1cccc(OC)c1
InChIKey: RUAXHSUPXFCPIE-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 431.56, ALogP 5.12, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): Cc1ccc(Oc2ccccc2/C=C2\SC(=O)N(C)C2=O)cc1
InChIKey: CKTKVWULWOADMZ-WJDWOHSUSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 4.45, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1csc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: LOOCYWBNHFSVOE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.5, ALogP 3.63, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1
InChIKey: PFMCYSBYEYKAEI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: JAJJAJCWLWSXDZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.41, ALogP 2.01, HBA 4, HBD 2, PSA 85.51, QED 0.64
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1N.O=S(=O)(O)O
InChIKey: KXACZCYLTGWAKD-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 187.22, ALogP -0.5, HBA 4, HBD 3, PSA 112.2, QED 0.51
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(Br)cc1
InChIKey: LBAVXKHCMFOYBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.18, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: SYSBSGFAVACICZ-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 421.31, ALogP 5.57, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
InChIKey: HGGSYJSJSPZXSF-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 316.4, ALogP 4.03, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: VKFKKVREXJDUAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 4.46, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C
InChIKey: KQXYFFACRYKBSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 320.46, ALogP 2.83, HBA 6, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: BGLMKQDFXAHMCZ-QNGOZBTKSA-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 513.51, ALogP 2.85, HBA 8, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(c2ccccc2OC)CC1
InChIKey: VOFIXJGVBQCMRY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.47, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIKey: OWHUNOHTISIBKW-XFXZXTDPSA-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 362.25, ALogP 4.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1C(C)C1CC2CCC1C2
InChIKey: FUQMSFDUKMSWOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.62, ALogP 4.32, HBA 7, HBD 2, PSA 98.14, QED 0.51
Compound (SMILES): N=C1/C(=C/c2cccn2Cc2ccc(Cl)cc2)C(=O)N=C2SC=CN12
InChIKey: XPXNVHGMNNWMTM-YERBQUFUSA-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 368.85, ALogP 3.97, HBA 4, HBD 1, PSA 61.45, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIKey: ZTMCBMMUOQZHKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.3, ALogP 2.86, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)c(=O)n(C)c1=O
InChIKey: GIYGEKYLCLUCJP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 3.15, HBA 9, HBD 1, PSA 113.12, QED 0.46
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1
InChIKey: GTIADOLMKWPGTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.45, ALogP 5.17, HBA 6, HBD 1, PSA 109.17, QED 0.47
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: UPPPLUABFZWGHX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.44, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIKey: CQNZLDIUPDYGMS-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 387.91, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: KDCFRQHYLUVKAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 3.37, HBA 7, HBD 1, PSA 96.17, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3c(C)nc4c(-c5ccccc5)c(C)nn4c3C)cc2)CC1
InChIKey: QUFJOKCUAXSECC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.66, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIKey: PSQIJUAJXFPDTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: AKOAINPXWLWHID-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(C)cc3)n3c2SCC3)cc1.[Br-]
InChIKey: BJPPXTRJGIBHMY-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 18.04, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: ZZAPCAWZMLGOPR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.5, ALogP 3.41, HBA 7, HBD 1, PSA 95.47, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: YGCFIMFLFHKITD-UNOMPAQXSA-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 394.52, ALogP 5.09, HBA 5, HBD 0, PSA 38.38, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC
InChIKey: CQOVPDOZPIPSDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.58, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: OWDRVEGECNUHJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JOHBRKNKBISPMB-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 326.44, ALogP 4.35, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1
InChIKey: KSJWGOZBIODEIB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.34, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1
InChIKey: QIROGZMOFVBIJK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.62, ALogP 2.98, HBA 7, HBD 1, PSA 108.91, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(F)cc1
InChIKey: LUBQQOLNVIEZBA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.29, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4cc(O)ccc34)nc2n1
InChIKey: QBZUUMYKMPGZHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.39, ALogP 2.85, HBA 8, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1
InChIKey: VRQZFSBSLMZXSO-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 333.4, ALogP 2.82, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Sc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: LFPWPIGOSDJCPJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 262.36, ALogP 2.51, HBA 6, HBD 1, PSA 43.08, QED 0.63
Compound (SMILES): Oc1ccc(Cl)cc1/C=C(\Cl)c1nc(O)c2ccc(Cl)cc2n1
InChIKey: FDEKBBCTVHRYLB-SDQBBNPISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.62, ALogP 5.08, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCc4ccco4)nc32)c1
InChIKey: DNMBYEQXONUABP-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 378.39, ALogP 2.12, HBA 8, HBD 2, PSA 118.96, QED 0.55
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1
InChIKey: WYMPSDVWKPBHAG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 2.84, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): C/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: FSYGKVDKCQFIQG-FOWTUZBSSA-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 394.39, ALogP 1.18, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: URDXPXQQHVBCAY-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 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIKey: DNGMZXYAGRBBDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.48, ALogP 4.21, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: HQPQJXCJJPBFFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.51, ALogP 5.09, HBA 8, HBD 1, PSA 106.83, QED 0.31
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: GAPCJAXXLNJDHC-HJWRWDBZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cn(C)nc2C)cc1
InChIKey: ROWMZDGRHBWKJH-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 285.38, ALogP 2.57, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-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 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIKey: UHXPPBAEFGCSFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.56, ALogP 3.19, HBA 7, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1
InChIKey: WQUWJGSZRHXIBN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 423.49, ALogP 4.16, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIKey: QNVAEBCXLFQHHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC
InChIKey: OCGOBAUKOPRWKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.48, ALogP 4.47, HBA 9, HBD 0, PSA 96.82, QED 0.3
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1
InChIKey: XKCNREGXLZBYQU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.52, ALogP 3.75, HBA 8, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: NAEJCHLIEYTODR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.45, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1
InChIKey: XERLWYQQSBUDCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 479.6, ALogP 3.4, HBA 5, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIKey: KZBVMDCTWBBHAK-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 354.86, ALogP 4.77, HBA 6, HBD 0, PSA 73.85, QED 0.55
Compound (SMILES): COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: BZXPTZQKAPOKFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.31, ALogP 2.94, HBA 6, HBD 1, PSA 65.11, QED 0.8