lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 765.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin-E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8CFG6
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta/p85alpha (unknown origin) using PIP2 as substrate measured after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 4/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p-35 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: CDK6/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: O00555
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-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 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIKey: HTPIIGRHHUDSMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1
InChIKey: VFHZXZJVSNFWAY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.41, ALogP 1.95, HBA 7, HBD 1, PSA 111.24, QED 0.56
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21
InChIKey: XTMGCJMNHNWVDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 3.2, HBA 5, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): C/C=C/c1ccc(OCCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1
InChIKey: DYZRHGJGNVYZCH-VMPITWQZSA-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 346.43, ALogP 3.22, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC1(C)C
InChIKey: AKYZYSDSIOURDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.32, ALogP 3.12, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)c4ccco4)n3n2)cc1
InChIKey: CCLHEJYXQBGCKF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 3.64, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIKey: WYQBCCYUNHYXTC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.86, ALogP 5.68, HBA 5, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIKey: UQVHPJOEBDUZIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: OUETVWDFEBXIJG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.28, ALogP 4.97, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: WCXWRQHRYBYAMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.31, ALogP 3.33, HBA 5, HBD 0, PSA 86.51, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: MYYXTSCXARVDFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccccc1C(=O)O)CC2
InChIKey: XTLXMBILFMNULL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.36, ALogP 2.6, HBA 4, HBD 1, PSA 76.07, QED 0.92
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1.[I-]
InChIKey: KOHXQYILXZBARG-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 286.4, ALogP 2.33, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(NC2CCN(C(=O)OCC)CC2)nc(OC)n1
InChIKey: IZCBEWIIEYZEJD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.49, ALogP 2.54, HBA 8, HBD 1, PSA 92.71, QED 0.7
Compound (SMILES): NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: CIXKMTAKFNTCKL-DOMZBBRYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.24, ALogP 2.44, HBA 4, HBD 2, PSA 81.78, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: PPVBIHAPYJEXFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 1.49, HBA 6, HBD 0, PSA 58.56, QED 0.78
Compound (SMILES): CCCn1c(NCc2ccc(C)o2)nc2ccccc21
InChIKey: TUTGPBVYPHTTIX-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 269.35, ALogP 3.96, HBA 4, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): CC(Cc1ccccc1)N=C(S)CN1CCCC1=S
InChIKey: FSUBJWFKHUILGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.47, ALogP 3.37, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: WQCRJHXDFQGEGL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.35, ALogP 2.42, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Br)s2)cc1
InChIKey: ZDUSXUZUDRAZTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.36, ALogP 3.09, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Nc1sc(-c2ccccc2)cc1-c1nnc(S)n1C1CCCCC1
InChIKey: JNKAQAPVOKSRMK-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 356.52, ALogP 5.05, HBA 6, HBD 2, PSA 56.73, QED 0.65
Compound (SMILES): CCCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIKey: WTAZIEHLCVYPOP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.98, ALogP 4.69, HBA 6, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OC)c(O)c1
InChIKey: MENVPFREXUPMCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1OC
InChIKey: MXTWMGHYLTZLQD-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 466.58, ALogP 4.93, HBA 5, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1
InChIKey: ICUAPMQJFOYCNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.56, ALogP 4.31, HBA 5, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O)Nc1ccc2c(c1)OCO2
InChIKey: WBZPKIFBEBCTEK-UKWGHVSLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 526.91, ALogP 4.7, HBA 8, HBD 2, PSA 135.38, QED 0.44
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: MQZAMDOECLNBQK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.52, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1
InChIKey: JCZWJROKBALQHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.42, ALogP 4.59, HBA 5, HBD 3, PSA 100.44, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1
InChIKey: INDRGGHPWDPGTQ-WQRHYEAKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.82, ALogP 4.39, HBA 4, HBD 2, PSA 99.85, QED 0.47
Compound (SMILES): NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC2
InChIKey: GNHVOJOKJJKBBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.39, ALogP 0.61, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1ccc(F)cc1
InChIKey: LAXUMKMYFLSZDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.69, ALogP 3.02, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N2CCOCC2)cc1
InChIKey: GGETULYJKSLRDT-FXBPSFAMSA-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 458.59, ALogP 4.81, HBA 6, HBD 0, PSA 71.15, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1
InChIKey: HAMRLFXHVTXOIB-AATRIKPKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.44, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCC1
InChIKey: UEZSXWCRPVLAIU-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 372.47, ALogP 2.41, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: RUWJNZCROKNSGD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 0, PSA 66.12, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC
InChIKey: WACUTKOPSFMERP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.49, ALogP 2.59, HBA 7, HBD 2, PSA 111.55, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1
InChIKey: CTMJIQLLEOPCDP-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 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CN=C(S)NNc1nc(C)cc(C)n1
InChIKey: MRADRRUYJLSJJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.29, ALogP 0.93, HBA 4, HBD 3, PSA 62.2, QED 0.29
Compound (SMILES): Cc1cccc2nc(-c3ccccc3)nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c12
InChIKey: BSHKHRVPOOOAAF-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 429.95, ALogP 5.75, HBA 4, HBD 1, PSA 49.25, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1
InChIKey: BMCAHEMDXCSLHF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 314.41, ALogP 3.69, HBA 6, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)c1ccncc1
InChIKey: FIHIYMHBQTWOLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.33, ALogP 2.85, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(C3CC3)nc2n(C)c1=O
InChIKey: MDDULOUSEWOWOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.53, ALogP 1.98, HBA 8, HBD 0, PSA 90.09, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C
InChIKey: RTFNDOQPQSCUBD-FLIBITNWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): CCCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1
InChIKey: INVXMDXHQILUPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.57, ALogP 3.14, HBA 6, HBD 0, PSA 63.37, QED 0.57
Compound (SMILES): CCCCCC(O)CCc1nnc(S)n1-c1ccccc1
InChIKey: IEPRCHPDOUOCOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.45, ALogP 3.43, HBA 5, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIKey: LRAPZKNHCKELCT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.8, ALogP 3.1, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: AEUQCIJWEFSQSZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.73, ALogP 3.26, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1
InChIKey: MQUZRWMMSRELST-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 316.27, ALogP 1.81, HBA 6, HBD 2, PSA 117.72, QED 0.66
Compound (SMILES): CCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: TWFBQVYJVVPGEV-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 330.86, ALogP 4.27, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WPDLIASRMMKYBJ-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 405.31, ALogP 3.16, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)cc1OC
InChIKey: WZZRHKGKNMJASJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.52, ALogP 4.59, HBA 8, HBD 1, PSA 83.84, QED 0.44
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIKey: ILFLFDSLJRPWIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.28, ALogP 2.15, HBA 6, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DVWXFMGOZNTMDN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.49, ALogP 1.88, HBA 9, HBD 1, PSA 153.86, QED 0.39
Compound (SMILES): Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: YGLRJOGUBPRKFR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1
InChIKey: DHQKKIXZNWYTPO-QPJJXVBHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.42, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(/C=C/c1ccccc1)=NNC(=O)c1cccc(Br)c1
InChIKey: BAPJYUTWLYSJMH-WPXWOXSYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1ccnc(SCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: DMUSVWDCMHZCHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.5, ALogP 1.3, HBA 9, HBD 1, PSA 101.7, QED 0.51
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O
InChIKey: AKAJLCOKYIGUIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.52, ALogP 2.21, HBA 8, HBD 2, PSA 104.14, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)nc(O)nc4O)C3)CC2)c1
InChIKey: WAHJCGJGSSFJSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 1.56, HBA 8, HBD 2, PSA 127.17, QED 0.66