lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2c(CN3CCN(c4cccc(C)c4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: JSMTYHPQDGJIIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.57, ALogP 4.32, HBA 8, HBD 0, PSA 93.74, QED 0.29
Compound (SMILES): C=C1C(O)C[C@H]2C(=C)CCC3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12
InChIKey: LWOZDCFSMDBOSA-XFLKEVETSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 280.32, ALogP 0.15, HBA 5, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): CCCCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: VVXPTFAWAGMRSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: SSHQYHOKVZEZFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.94, ALogP 4.02, HBA 7, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): O=C(C[N+]1=C2SC=C(c3ccccc3)N2CC1)c1ccc(Br)cc1.[Br-]
InChIKey: PHYWSOXJVZDHOZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.32, ALogP 4.06, HBA 3, HBD 0, PSA 23.32, QED 0.57
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1
InChIKey: DZNWJLRKOLMYFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.47, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: SLIBOITYFJMTBY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.73, ALogP 3.49, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1
InChIKey: FOUKABADNBZIJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 443.41, ALogP 3.45, HBA 7, HBD 1, PSA 99.52, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIKey: XSKYPPWCOSGGMK-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 353.35, ALogP 0.72, HBA 5, HBD 3, PSA 113.6, QED 0.68
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3ccc(OC)c(OC)c3)[n+]2[O-])cc1
InChIKey: IVRMAQTUVGOMAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.41, ALogP 2.09, HBA 9, HBD 1, PSA 127.62, QED 0.24
Compound (SMILES): Cc1noc(C(=O)NCc2cccnc2)c1Cl
InChIKey: MNQFLDCSDLEGDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.67, ALogP 1.96, HBA 4, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)c1
InChIKey: SUIUQIATKJHWOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.51, ALogP 3.19, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CC1CN(c2nc(-c3ccccc3)nc3ccccc23)CC(C)O1
InChIKey: ZLUXQEMARSLVRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 3.91, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1
InChIKey: YFLRVTCRVZPLFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.3, ALogP 1.96, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2ccccc2)cc1
InChIKey: JWUXXOBOBCOGFT-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 383.43, ALogP 2.68, HBA 7, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): Nc1nc(Br)c2ccccc2c1-c1ccccc1
InChIKey: LARMTFYJMWKZRI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.17, ALogP 4.25, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCCO2
InChIKey: OGYDYJCLSCPOLZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.35, ALogP 1.51, HBA 6, HBD 2, PSA 102.96, QED 0.73
Compound (SMILES): CC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIKey: AGURDZYBVWWEDQ-HZPDHXFCSA-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 316.36, ALogP 1.79, HBA 7, HBD 1, PSA 81.76, QED 0.67
Compound (SMILES): COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)c1
InChIKey: HDVLECVBHRSMFN-WOZVDNMVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 472.57, ALogP 5.29, HBA 6, HBD 1, PSA 79.91, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2nc(S)nc3ccccc23)cc1
InChIKey: GYDMMQIUEONGSS-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 473.62, ALogP 2.9, HBA 7, HBD 4, PSA 127.07, QED 0.19
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCCc3ccc(C)cc3)CCC2=O)c1
InChIKey: HSFLZYKXZNBVGW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.52, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1
InChIKey: OXIDBDVBRGDPNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 4.19, HBA 5, HBD 1, PSA 62.95, QED 0.76
Compound (SMILES): CC1CCCC(C)N1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1
InChIKey: FFQOKNAKJRGJPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.37, ALogP 4.98, HBA 7, HBD 1, PSA 84.15, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1
InChIKey: TWUHJIAGJSKONL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.41, ALogP 2.95, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)CC#N
InChIKey: BAELBMHWUQXRFG-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 242.3, ALogP 0.11, HBA 4, HBD 3, PSA 94.02, QED 0.48
Compound (SMILES): CC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIKey: MSSONLYTKLKLNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.36, ALogP 2.67, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnc2ncnn12
InChIKey: SZOGRDCSLLFTNT-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 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): [O-][n+]1cc(-c2ccc(F)cc2)[n+]([O-])c2c1CCC2
InChIKey: VWHOSROKGLYOOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.24, ALogP 1.25, HBA 2, HBD 0, PSA 53.88, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2NC(=O)c2cccs2)cc1
InChIKey: NTXUGHUVWHRAIZ-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 489.56, ALogP 3.72, HBA 10, HBD 1, PSA 116.59, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C(C)N(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIKey: SDTZSAWENVEQNC-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 362.48, ALogP 2.06, HBA 8, HBD 2, PSA 110.07, QED 0.51
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O
InChIKey: SJIHRZWWCIAYNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.36, ALogP 2.97, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=S(=O)(NCc1cn2ccccc2n1)c1cc(F)ccc1F
InChIKey: ZRZCQJIGFLGMBU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.32, ALogP 2.09, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(OC)cc1
InChIKey: STRULJOZBMKCBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 2.45, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): CC1Cc2ccccc2N1c1nc(C2CC2)nc2c1nnn2Cc1ccccc1
InChIKey: IOSRIYILYIAYOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.47, ALogP 4.23, HBA 6, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: WIIXWVZKGHTLIM-ATVHPVEESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccccc1
InChIKey: CKVVEHZTXSHCLB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 305.38, ALogP 3.78, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3C)c2C)CC1C
InChIKey: PZUFJJVCCIFCJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.41, ALogP 2.83, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCC(C)C3)cc2s1
InChIKey: IHLFPAZUTNKHPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.5, ALogP 2.14, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1noc(C(=O)N(C)c2ccccc2)c1Cl
InChIKey: OHHMUJCMDLYJCZ-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 250.69, ALogP 2.91, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): CCc1ccc(C(C)NC(=O)c2nc[nH]n2)cc1
InChIKey: VNUJEVUYPMOPPK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.3, ALogP 1.86, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1
InChIKey: JVUSGBZYLIGXOD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.31, ALogP 3.62, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): COC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: IJUUEJDDIOAYBP-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 282.75, ALogP 3.26, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1OC
InChIKey: MPMQKZNBYNBNSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.37, ALogP 2.83, HBA 7, HBD 1, PSA 90.65, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc1OC
InChIKey: CVHUYBLDSNTTJW-ATVHPVEESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.56, ALogP 3.35, HBA 6, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: GGIWRWAGNOIWQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.46, ALogP 2.41, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1
InChIKey: YVDXTELTYFBBQL-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 256.26, ALogP 3.58, HBA 5, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccccc1
InChIKey: CZPSXYMTRLFTLJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.46, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIKey: JSGKIBVGYPSLMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.42, ALogP 3.45, HBA 5, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCn1c(SCc2cc(O)nc3ccccc23)nnc1C1CC1
InChIKey: BQHCMBGXKLYJJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.43, ALogP 3.72, HBA 6, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C
InChIKey: COEQDPOCRAOXBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.46, ALogP 2.25, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIKey: JDZMPZXPUIBOHN-KRWDZBQOSA-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 400.44, ALogP 4.53, HBA 5, HBD 3, PSA 104.04, QED 0.39
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2cccc(Cl)c2)c(O)c2ccccc21
InChIKey: QKTHOVBZCNKWRK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.81, ALogP 2.46, HBA 5, HBD 3, PSA 100.43, QED 0.6
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: RAGZYWBXUDPABB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 1.81, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)c1nnc(N)s1
InChIKey: CTQCLNBVYPTZLZ-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 220.3, ALogP 1.76, HBA 5, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1
InChIKey: JPQWMWLXOSUONZ-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.51, ALogP 3.11, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1
InChIKey: UYCYKBRZXGOMPH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.43, ALogP 4.7, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PXXFWZWLROKWEC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.53, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1
InChIKey: JYBATFPJAXOONJ-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 453.5, ALogP 3.79, HBA 8, HBD 0, PSA 96.15, QED 0.53
Compound (SMILES): CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C
InChIKey: QZDBSYJVXULQID-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1
InChIKey: HPGTZOYRBXTCJE-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 383.88, ALogP 4.83, HBA 3, HBD 1, PSA 53.68, QED 0.69
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1nonc1N
InChIKey: HASOVGMCJWMVMT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 254.21, ALogP 0.14, HBA 9, HBD 1, PSA 135.13, QED 0.59
Compound (SMILES): Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: CESURPBUBOXWTK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.94, ALogP 1.72, HBA 6, HBD 0, PSA 88.4, QED 0.73
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: KQABVSUVPWFPQN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.52, ALogP 3.17, HBA 11, HBD 2, PSA 166.83, QED 0.17
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1N
InChIKey: IFFMVHLRENHEPF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 217.23, ALogP 1.4, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CCN(CC)c1nc(N2CCOCC2)nc2ccccc12.Cl
InChIKey: SKSGRGVDSIUZNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.38, ALogP 2.31, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): CCCCC(CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1
InChIKey: RNUVUMIVCMHQOA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.51, ALogP 6.17, HBA 7, HBD 1, PSA 111.16, QED 0.26
Compound (SMILES): Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1
InChIKey: SCNQRLOULDHKJZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.47, ALogP 3.78, HBA 6, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): COc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GZXPDJIOHBLNJV-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 364.42, ALogP 1.08, HBA 5, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCC(=O)NCCc2ccccc2)cc1
InChIKey: ASJKRVNZEUMMAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 4.28, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIKey: HQOSKHNFITZBGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.89, ALogP 3.59, HBA 6, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)cc1
InChIKey: UUXDNWJCDOCWCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 3.81, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): CC(C)(CNC(=O)C1c2ccccc2-c2ccccc21)N1CCOCC1
InChIKey: DUMCCIMFVYSSGZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 3.03, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1
InChIKey: YJSMJIQBWGWPRL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.36, ALogP 1.36, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): COc1ccc(CN(C)Cc2nc(O)c3c(-c4ccccc4)csc3n2)cc1OC
InChIKey: KYJGANMMKPHTHR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.52, ALogP 4.71, HBA 7, HBD 1, PSA 67.71, QED 0.47
Compound (SMILES): COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: WNZOQVPFYDWARL-BKUYFWCQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.5, ALogP 4.34, HBA 7, HBD 2, PSA 129.03, QED 0.26
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: BBXRBJVMVLAPAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 2.32, HBA 8, HBD 1, PSA 116.99, QED 0.48
Compound (SMILES): CCN(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(C)C
InChIKey: GODJDYSJSRKVEO-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 387.33, ALogP 5.03, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(COc2c(F)cccc2F)on1
InChIKey: KBEOFFXDMVTDPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.37, ALogP 3.89, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: YLIOABZMUBJCLQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.84, ALogP 2.96, HBA 4, HBD 1, PSA 92.55, QED 0.55
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)nc2nc(SC)nc(O)c12
InChIKey: FTZJFXRJFZOBMC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.37, ALogP 2.91, HBA 7, HBD 1, PSA 85.2, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: UIYUQSXMFTVKBC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.5, ALogP 1.17, HBA 9, HBD 0, PSA 98.51, QED 0.43
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1
InChIKey: JJPLIXIACBFLQZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.58, ALogP 3.25, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1C(F)(F)F
InChIKey: DBGXWMPLXLEJIZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.77, ALogP 4.1, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LMUQEQLFPZTREW-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 276.34, ALogP 2.96, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIKey: WYWUNAYYDOLKLE-BPLLEURISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1
InChIKey: WPUXLXLEAGXAEJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 2.47, HBA 7, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc3c(c2)OCO3)cc1
InChIKey: JDVLRGGOSXLDLI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 499.55, ALogP 1.94, HBA 7, HBD 2, PSA 127.18, QED 0.44
Compound (SMILES): O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CCCCC1
InChIKey: XQMCNCOVCVYPCS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 329.44, ALogP 3.38, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cnccn2)c1
InChIKey: OBEDAQWTJULQAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.68, ALogP 2.45, HBA 4, HBD 1, PSA 64.11, QED 0.86