lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccco1
InChIKey: HVPOKHPNVUVCMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): Cc1cc2c(C)cc(O)nc2cc1NC(=O)CCl
InChIKey: RDRLZNNHJWYEQJ-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 264.71, ALogP 2.73, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): Cl.Clc1ccc(CNCCCSc2ncccn2)cc1
InChIKey: UTEQGQNUPJSUHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.82, ALogP 3.4, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Nc1nonc1NC(=O)CSc1ncccc1C(=O)O
InChIKey: IBCKMCMZIIKGJZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.28, ALogP 0.48, HBA 8, HBD 3, PSA 144.23, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3c(C)cccc3C)CC2)cc1
InChIKey: FCSHAUKHCQCVTM-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 353.47, ALogP 3.07, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: SUUMTEGRUQODNL-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 409.42, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): N=C(NOC(=O)c1cc(Cl)ccc1Cl)c1ccncc1
InChIKey: RLYUELHKPZANPW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc(-c3ccccn3)no2)cc1OC
InChIKey: QHRLVOYXZKZXMM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.31, ALogP 2.74, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)cc1
InChIKey: WNYIZVAORJGXCZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 368.39, ALogP 2.57, HBA 4, HBD 4, PSA 108.56, QED 0.61
Compound (SMILES): CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C
InChIKey: ULCCNGIXNUVFPJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.84, ALogP 3.16, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Oc1cccc2c(O)cccc12
InChIKey: OKRCZJVRAZDKKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: LBQHDKGAMWIKTR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.27, ALogP 3.52, HBA 4, HBD 3, PSA 83.37, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2C[C@@H](O)C(=O)O
InChIKey: UHOFECKRSHSYNE-SCSAIBSYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.19, ALogP -1.15, HBA 7, HBD 3, PSA 127.15, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)CCc2ccccc2)ccc1Br
InChIKey: UIZBXTSYACZJNP-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 319.2, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2c(C)nc3ccccn23)c1
InChIKey: LAXIVZDMGUMJSP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1Cc1ccccc1
InChIKey: ANUHASMPFOGYBW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CC(C)Cc1ccc(C(C)NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: DAHXZVLCFPQMBC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.63, ALogP 3.39, HBA 5, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: TYDFSQYEDVHERH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.46, ALogP 2.89, HBA 5, HBD 0, PSA 54.78, QED 0.65
Compound (SMILES): Cc1cc(O)nc(SCc2cc(Cl)ccc2OC(F)F)n1
InChIKey: WBJPOMCZLATTNB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.76, ALogP 4.04, HBA 5, HBD 1, PSA 55.24, QED 0.66
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1
InChIKey: VYZMZHMPNLZWIW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.34, ALogP 3.49, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: KUBBZTZQWIGHFH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 202.21, ALogP 1.66, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COC(=O)c1sc2ncnc(O)c2c1C
InChIKey: TUJMJWUVDRWTFM-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 224.24, ALogP 1.49, HBA 6, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C
InChIKey: SMRXUTBKXYRPDQ-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 361.45, ALogP 3.23, HBA 7, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CCOC)C(=O)N2C1=O
InChIKey: ZLUZHRXRIKIPHT-MEFYPOPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.56, ALogP 2.16, HBA 6, HBD 0, PSA 104.3, QED 0.43
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIKey: GSUHJRRQJQURDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.47, ALogP 3.37, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: BKZOXCPEABYIIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.41, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccc(OC(F)F)cc1
InChIKey: UTCBGMKRKUFRMH-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 285.27, ALogP 2.38, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)C2(O)CCCCC2)cc1OC
InChIKey: KBSFYPWOTOJFHP-VQHVLOKHSA-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 290.36, ALogP 2.98, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(=O)NCCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: AUFCNLJBJSKHCX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.42, ALogP 3.55, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): CC(=O)N1CCN=C1SCc1cccc(Cl)c1
InChIKey: KKFXQNANRDHAHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.77, ALogP 2.79, HBA 3, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(CC(C)C)on2)cc1OC
InChIKey: AQTUVAMDOXMPGB-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 332.4, ALogP 2.86, HBA 5, HBD 1, PSA 73.59, QED 0.8
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GFKIHACFFOITCC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 494.53, ALogP 1.24, HBA 9, HBD 1, PSA 128.42, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(C)c(C)c3c(N)ncnc32)cc1
InChIKey: VXEPDEIQHWCDFQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 252.32, ALogP 2.93, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1OC
InChIKey: KGSJNUIJVWTTRZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 449.35, ALogP 2.79, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GFKIHACFFOITCC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 494.53, ALogP 1.24, HBA 9, HBD 1, PSA 128.42, QED 0.43
Compound (SMILES): O=C(NC1CCCCCC1)c1cccs1
InChIKey: IBKIQVVJWVPWSB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.34, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(OC)n2)cc1
InChIKey: LGHXMVLAIYZGET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.64, HBA 4, HBD 0, PSA 55.14, QED 0.83
Compound (SMILES): COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1
InChIKey: YWMBLTXWFNTETL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 294.32, ALogP 1.61, HBA 7, HBD 0, PSA 70.13, QED 0.57
Compound (SMILES): CCC(C)Nc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
InChIKey: WMAJCZDQNGXZKD-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 320.44, ALogP 4.4, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIKey: UXFPPTUERJJIFZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.42, ALogP 2.79, HBA 7, HBD 1, PSA 102.95, QED 0.64
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(C)c3)CCC2=O)c1
InChIKey: MVMGCJVTLQOWLI-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 470.61, ALogP 4.81, HBA 3, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1sc(N)nc1C
InChIKey: KFASRVYKFQTKAB-JXMROGBWSA-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 369.52, ALogP 4.28, HBA 7, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): Cc1nc2ccccc2c(=O)n1C1CCCCCC1
InChIKey: CBEHCCCRIMNWFA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.35, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: OZXNXMKPQWUMKE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1nnc2sc(SCc3ccccc3)nn2c1=O
InChIKey: HYPSUBDPZHEVIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.37, ALogP 2.15, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1cccnc1
InChIKey: STFVQCOQHRWILQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.25, ALogP 3.6, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): CCc1cccc(C)c1N(C(=O)Cn1c(COC)nc2ccccc21)C(C)COC
InChIKey: IYCOCNPLRKKFCG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.53, ALogP 4.12, HBA 5, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): Brc1cccc(OCCSc2ncccn2)c1
InChIKey: VMUCSIAFXOFVFM-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 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.2, ALogP 3.41, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nnc(S)nc21
InChIKey: WJADQMVJUWFISG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.42, ALogP 2.61, HBA 6, HBD 1, PSA 46.84, QED 0.74
Compound (SMILES): CCOC(=O)COc1ccccc1-c1ccno1
InChIKey: KQKQDESNIIVFAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.25, ALogP 2.28, HBA 5, HBD 0, PSA 61.56, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2cnc(O)c(O)c2)cc1
InChIKey: YAEIFDMGOZPQFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.29, ALogP 1.56, HBA 7, HBD 3, PSA 138.23, QED 0.74
Compound (SMILES): COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)c(OC)c1
InChIKey: GLWFOYLXDXFJEA-FRKPEAEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.37, ALogP 3.32, HBA 6, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): C=CCNC(=S)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: VSKNMXULXRXQOX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 275.42, ALogP 1.86, HBA 2, HBD 1, PSA 18.51, QED 0.67
Compound (SMILES): Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: BYJRSJDCTISVJV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.96, ALogP 3.51, HBA 7, HBD 1, PSA 74.41, QED 0.67
Compound (SMILES): COc1cccc(C(=O)CC2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1
InChIKey: CJTFTLNERNIELR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.31, ALogP 4, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(CN2C(=O)C(C)=C(c3ccc(C)c(C)c3)S2(=O)=O)cc1
InChIKey: QQYHFNYGWUBRHT-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 490.58, ALogP 4.67, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)ccc3nc2O)C(C)C)c1
InChIKey: QJAQKHGGKNHOGD-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 394.47, ALogP 4.32, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: AKALTBRLTUWUGI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.53, ALogP 3.75, HBA 6, HBD 1, PSA 101.74, QED 0.6
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCOc2ccccc2C1
InChIKey: UMSLUGNHEBINRD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.47, ALogP 1.64, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIKey: OQFZTIKWMRRYSB-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 317.3, ALogP 1.07, HBA 5, HBD 2, PSA 101.93, QED 0.64
Compound (SMILES): SC1=NCCc2ccc(Cl)cc2C1c1ccccc1
InChIKey: OJXDNSYFROETQC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.81, ALogP 4.36, HBA 1, HBD 1, PSA 12.36, QED 0.75
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc13)CCCC2
InChIKey: LQFSIOHGKAASES-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.57, ALogP 6.14, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): Oc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1
InChIKey: QKJRXQCKAGKQET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.43, ALogP 6, HBA 3, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=Nc3ccc(C)cc3)CC2)cc1
InChIKey: MCEFQFMWPQMLLG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.53, ALogP 2.48, HBA 5, HBD 2, PSA 91.31, QED 0.25
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1
InChIKey: BKWBQFLVRWZUTR-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 456.52, ALogP 2.87, HBA 9, HBD 1, PSA 104.57, QED 0.37
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: BCGFJAJHHAQHQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 5.51, HBA 3, HBD 1, PSA 49.66, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=NC(=O)CCc3ccccc3)c2c1Br
InChIKey: KERBZOJBZLCDMR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.25, ALogP 5.19, HBA 3, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): CCOc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GSPDLUAMRFQLFT-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 379.38, ALogP 3.46, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CC1CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cccc1c32
InChIKey: BQOXTDVYYDXDBE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.33, ALogP 3.12, HBA 3, HBD 0, PSA 67.89, QED 0.54
Compound (SMILES): CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC
InChIKey: BRALNMLRUUSOBD-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.55, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): C#CC1(O)CC(C)NCC1(C)CCC#N
InChIKey: GLAUMXWUXMHJQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.29, ALogP 1.04, HBA 3, HBD 2, PSA 56.05, QED 0.66
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
InChIKey: GIIIIVKIWKBPQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.6, ALogP 3.93, HBA 8, HBD 1, PSA 101.68, QED 0.45
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: MOHPDCNQFSHYAD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 2.19, HBA 4, HBD 2, PSA 75.36, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: GYEGBFUEMLBSFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.37, ALogP 2.99, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1
InChIKey: RCSCKRDTDJFVNV-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 437.57, ALogP 4.55, HBA 5, HBD 1, PSA 55.85, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CC(C)CC(C)C2)o1
InChIKey: QXBTWHIKAPGJQH-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.34, ALogP 3.11, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)OCn1nnc2ccccc2c1=O
InChIKey: WBQZVEGYBFFVFF-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 370.37, ALogP 0.47, HBA 8, HBD 0, PSA 111.46, QED 0.57
Compound (SMILES): CC(c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)N(C)C
InChIKey: KYWRYMXCLAIPQA-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 441.99, ALogP 4.22, HBA 6, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CC1(C)C2(C#N)C(N)=NC3(OCCO3)C12C#N
InChIKey: KFZOAGASAIYUTQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 0.12, HBA 6, HBD 1, PSA 104.42, QED 0.64
Compound (SMILES): Cc1cccc(OCCOCCN2CCNCC2)c1C.O=C(O)C(=O)O
InChIKey: AIJGQLPWWHVFPE-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  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 278.4, ALogP 1.6, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: QEJSRHCBTUVTTE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 190.2, ALogP 0.9, HBA 2, HBD 3, PSA 79.11, QED 0.66
Compound (SMILES): Brc1ccc2oc(-c3cc[nH]n3)cc2c1
InChIKey: JSTSFIZUERTPFM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.09, ALogP 3.59, HBA 2, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIKey: QBUGZQPBHGZSDP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.3, ALogP 1.52, HBA 8, HBD 2, PSA 154.25, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: YOBCBEAYOHZLRX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.43, ALogP 3.12, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cc(Br)ccc1O)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: HUUMNVGBABKJSH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.32, ALogP 5.69, HBA 3, HBD 5, PSA 126.41, QED 0.21
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1
InChIKey: MVGROEOMVASFLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.39, ALogP 1.52, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cc(C(=O)NCc2cccc(F)c2)ccc1N1CCCC1
InChIKey: INUXCAUILUYEQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.55, ALogP 5.56, HBA 3, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): COc1cc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC
InChIKey: RQIACJOCHQVTGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 620.74, ALogP 5.09, HBA 10, HBD 0, PSA 88.16, QED 0.2
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: SKULDIFLJCDKAV-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 273.38, ALogP 2.31, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: CXMMRNHHOKPGNJ-QPEQYQDCSA-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 286.24, ALogP 2.36, HBA 5, HBD 1, PSA 85.97, QED 0.87