lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cc(-c3ncccc3C(F)(F)F)ccc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIKey: VGTMEUVXBNRDPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.32, ALogP 5.42, HBA 3, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): O=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIKey: XZTHIRNRCYWVIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.32, ALogP 5.42, HBA 3, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)O)c3=O)cc2)cc1
InChIKey: GLZWPCJHUUYXGY-OCEACIFDSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 563.01, ALogP 4.87, HBA 9, HBD 2, PSA 160.25, QED 0.18
Compound (SMILES): O=c1c2ccccc2[nH]n1CCCCc1ccccc1
InChIKey: VMGHZFARQGLROM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.34, ALogP 3.35, HBA 2, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cncs1
InChIKey: KPXSUQVYEHMEMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 231.28, ALogP 1.83, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccco1
InChIKey: FFYKZUMLEJLSIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 214.22, ALogP 1.97, HBA 3, HBD 1, PSA 50.93, QED 0.71
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cccs1
InChIKey: JGPURYLHMLRGGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 230.29, ALogP 2.44, HBA 3, HBD 1, PSA 37.79, QED 0.72
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccncc1
InChIKey: CCCUFFBZCPVPFV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.25, ALogP 1.77, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cccc2ccccc12
InChIKey: SXKBSXCUDSHBDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 274.32, ALogP 3.53, HBA 2, HBD 1, PSA 37.79, QED 0.6
Compound (SMILES): Cc1ncccc1Cn1[nH]c2ccccc2c1=O
InChIKey: SQSMQQYKDYTPOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 239.28, ALogP 2.08, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): CCCCCNC(=O)c1cccc2[nH]n(C)c(=O)c12
InChIKey: SHXZUXFIARSPIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 261.32, ALogP 1.79, HBA 3, HBD 2, PSA 66.89, QED 0.81
Compound (SMILES): Cc1cncc(Cn2[nH]c3ccccc3c2=O)c1
InChIKey: WOXLDLWZGLWCLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.28, ALogP 2.08, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): COc1ccc(Cn2[nH]c3ccccc3c2=O)cn1
InChIKey: UXTJTWOWEUZUFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 1.78, HBA 4, HBD 1, PSA 59.91, QED 0.78
Compound (SMILES): COc1ccc(Cc2[nH]n(Cc3cccc(OC)c3)c(=O)c2Cc2ccc3c(c2)OCO3)cc1
InChIKey: UPJNGEQMNVXCHW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 458.51, ALogP 4.15, HBA 6, HBD 1, PSA 74.71, QED 0.43
Compound (SMILES): COc1ccccc1Cn1[nH]c(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c1=O
InChIKey: SNFRINHVKRZMNC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): COc1cccc(Cn2[nH]c(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: YRCSLDAUOOSNQS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.46, ALogP 4.22, HBA 5, HBD 1, PSA 65.48, QED 0.51
Compound (SMILES): COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c(OCC(=O)O)c1
InChIKey: PAIUNZQVDFIRBG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.4, ALogP 3.04, HBA 7, HBD 2, PSA 112.01, QED 0.51
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc(Cl)c4c(c3)OCO4)c2=O)c1
InChIKey: FNTQFPKVSOBPAO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.81, ALogP 4.23, HBA 5, HBD 1, PSA 65.48, QED 0.64
Compound (SMILES): COc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: GWQNEJDAFZWWCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 392.38, ALogP 3.85, HBA 4, HBD 1, PSA 56.25, QED 0.69
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: GMLUFYKKSDCOBG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.37, ALogP 4.21, HBA 5, HBD 1, PSA 65.48, QED 0.56
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1
InChIKey: GQGIZIKPIPCGCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.7, ALogP 2.09, HBA 3, HBD 2, PSA 61.64, QED 0.79
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Br)c1
InChIKey: RGFNDQQWOWFIEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.15, ALogP 2.2, HBA 3, HBD 2, PSA 61.64, QED 0.82
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(C(F)(F)F)cc1
InChIKey: DIEYTRHFEACLSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.25, ALogP 2.46, HBA 3, HBD 2, PSA 61.64, QED 0.82
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1ccccc1
InChIKey: NVHVNTYRUUWBGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.26, ALogP 1.44, HBA 3, HBD 2, PSA 61.64, QED 0.73
Compound (SMILES): CCn1[nH]c(C)c(C(=N)c2cccc(Cl)c2)c1=O
InChIKey: UUXXSEMFXKVEAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.73, ALogP 2.57, HBA 3, HBD 2, PSA 61.64, QED 0.82
Compound (SMILES): O=c1[nH]c2ccccc2c2c(=O)n(-c3cccc(Cl)c3)[nH]c12
InChIKey: XUVKDAMSFVGWGX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.73, ALogP 2.81, HBA 3, HBD 2, PSA 70.65, QED 0.57
Compound (SMILES): Cn1[nH]c2c(=O)[nH]c3ccccc3c2c1=O
InChIKey: BQXMBIQTJCISHQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.21, ALogP 0.71, HBA 3, HBD 2, PSA 70.65, QED 0.58
Compound (SMILES): COc1ccc(-n2[nH]c3c(=O)[nH]c4ccccc4c3c2=O)cc1
InChIKey: MCNJCVRILYQVTA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 307.31, ALogP 2.17, HBA 4, HBD 2, PSA 79.88, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c2c(=O)n(-c3ccccc3)[nH]c12
InChIKey: YTDGFBZNZQOLAO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.73, ALogP 2.81, HBA 3, HBD 2, PSA 70.65, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: QKGAMFPCEGTHIJ-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.55, ALogP 5.29, HBA 7, HBD 3, PSA 137.11, QED 0.27
Compound (SMILES): Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: IAVQPQOCLQWANY-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.43, ALogP 4.13, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): Cc1[nH]n(-c2cccc(C(C)(C)C)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: VLPJANNHBCOCKM-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.55, ALogP 5.29, HBA 7, HBD 3, PSA 137.11, QED 0.27
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1
InChIKey: JBHMARNHYOVYDG-WCWDXBQESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.41, ALogP 4.75, HBA 6, HBD 3, PSA 120.04, QED 0.43
Compound (SMILES): Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: JLTRRIPKQVAQBW-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.44, ALogP 3.9, HBA 9, HBD 3, PSA 180.25, QED 0.17
Compound (SMILES): Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: WZFPTWOAAUNKPL-OCOZRVBESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 3, PSA 137.11, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: QDXDEKNIMZKKKQ-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.44, ALogP 5.01, HBA 7, HBD 3, PSA 137.11, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: UDMVBWHZJXETRF-BYYHNAKLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.58, ALogP 5.16, HBA 9, HBD 3, PSA 163.41, QED 0.17
Compound (SMILES): Cc1cccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)c1
InChIKey: IECXFDOOFASWHA-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.47, ALogP 4.3, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HYOUQMQHIDIHNP-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.88, ALogP 4.65, HBA 7, HBD 3, PSA 137.11, QED 0.3
Compound (SMILES): Cc1[nH]n(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: CUWTVLJPSALHRA-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.53, ALogP 3.4, HBA 9, HBD 3, PSA 171.25, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: MXTCISKKPNIQFF-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.88, ALogP 4.65, HBA 7, HBD 3, PSA 137.11, QED 0.3
Compound (SMILES): Cc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C
InChIKey: CBQIATZZIJUXJE-ZQHSETAFSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.56, ALogP 5.97, HBA 7, HBD 3, PSA 137.11, QED 0.2
Compound (SMILES): CCCCn1[nH]c2ccccc2c1=O
InChIKey: OXPAKOUDBFTPRL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 190.25, ALogP 2.13, HBA 2, HBD 1, PSA 37.79, QED 0.79
Compound (SMILES): O=c1c2ccccc2[nH]n1CCCO
InChIKey: HEFDTDAUQOACPX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 192.22, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIKey: XQRFOKRJVHIBPI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.23, ALogP 3.34, HBA 2, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIKey: DINMMAYTUYCAMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.36, ALogP 5.01, HBA 3, HBD 1, PSA 47.02, QED 0.54
Compound (SMILES): COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIKey: IJWDQMCDEQODOQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): O=C(O)COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: UNKKHWFRHNYMRO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.37, ALogP 3.03, HBA 6, HBD 2, PSA 102.78, QED 0.57
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIKey: FTLFNXVHQDKHKE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.24, ALogP 5.15, HBA 3, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(F)cc1
InChIKey: XYGRRLYVLKIKIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.25, ALogP 1.58, HBA 3, HBD 2, PSA 61.64, QED 0.76
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1cccc(Cl)c1
InChIKey: LRZKNSDCFGNUNI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.78, ALogP 4.22, HBA 4, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIKey: JOVRGUDJBLTHAM-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 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: PCXZTQYXFOKVQP-UHFFFAOYSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.34, ALogP 0.91, HBA 5, HBD 1, PSA 95.48, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccccc3)c2=O)c1
InChIKey: UPVLQPSBHRWJKS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 362.35, ALogP 3.84, HBA 3, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2[N+](=O)[O-])c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: UOQNOZCQSRSPSD-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.44, ALogP 3.9, HBA 9, HBD 3, PSA 180.25, QED 0.17
Compound (SMILES): Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: FFAVEPICBVBNIY-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.44, ALogP 5.01, HBA 7, HBD 3, PSA 137.11, QED 0.27
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccccc1
InChIKey: ZDVKUFFHKJJUSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.33, ALogP 3.56, HBA 4, HBD 1, PSA 56.25, QED 0.76
Compound (SMILES): COc1cccc(Cn2[nH]c(C)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: LAJWRJPIATZTIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 2.86, HBA 5, HBD 1, PSA 65.48, QED 0.77
Compound (SMILES): Cc1[nH]n(C)c(=O)c1/C(=N/C(=O)C(F)(F)F)c1cccc(Cl)c1
InChIKey: QTCDJYBABCSOEQ-YBFXNURJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.71, ALogP 2.6, HBA 3, HBD 1, PSA 67.22, QED 0.85
Compound (SMILES): COc1cccc(Cn2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: OWAYUCFFCRXHKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 459.46, ALogP 4.13, HBA 7, HBD 1, PSA 108.62, QED 0.33
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1
InChIKey: KEYSQYAWKMFCON-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.47, ALogP 4.3, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-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 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): CCOC(=O)Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: YDZGRIKFHYSUNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.29, ALogP 1.58, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): Cc1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIKey: YVWSZKXPYSXLLJ-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 216.26, ALogP -0.16, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1
InChIKey: FVZHAOREOATFPN-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 389.46, ALogP 4.52, HBA 5, HBD 1, PSA 82.82, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1
InChIKey: IKLKMFOIMSRZFD-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 391.43, ALogP 3.36, HBA 6, HBD 1, PSA 92.05, QED 0.69
Compound (SMILES): O=c1c2c(O)cc(CSc3nnnn3-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: AGKYOODUQOEVHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.45, ALogP 2.69, HBA 9, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AZJDYKRGCOOWDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 4.07, HBA 6, HBD 1, PSA 88.81, QED 0.56
Compound (SMILES): O=c1c2c(O)cc(CSc3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1
InChIKey: UDYYPRWBKNVMLH-UHFFFAOYSA-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 383.86, ALogP 4.37, HBA 5, HBD 2, PSA 70.91, QED 0.51
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZTFMVIJOPZLWHX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.34, ALogP 3.02, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1
InChIKey: ZMJBJFBZWYVEFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.34, ALogP 1.84, HBA 6, HBD 1, PSA 96.65, QED 0.87
Compound (SMILES): Cc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: VEBISTASNZQBAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIKey: PXKLQJSEYICHEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.37, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MPXCHLFLMXPWPW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.49, ALogP 2.91, HBA 7, HBD 1, PSA 109.12, QED 0.63
Compound (SMILES): Cc1cc(-n2[nH]c(C)c(C)c2=O)nc(-c2ccccc2O)n1
InChIKey: OXTSPOIPCTXDDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.25, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: BENHOTHZMXSMGT-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 259.33, ALogP 2.73, HBA 4, HBD 1, PSA 50.68, QED 0.79
Compound (SMILES): Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: PYXIBMJQGULIPH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.29, HBA 5, HBD 1, PSA 85.13, QED 0.88
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cccc(Cl)c1
InChIKey: VDIJVUPJTKPKEF-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 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AVZIXPQZKUWQMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 3.19, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-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 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIKey: BNKQBHYZEXZORQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.57, ALogP 4.55, HBA 6, HBD 3, PSA 105.04, QED 0.31
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O
InChIKey: MAHJHKATRHNVFC-NVNXTCNLSA-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 355.42, ALogP 3.39, HBA 6, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=O
InChIKey: DTYABAPGESPUEA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP 1.87, HBA 4, HBD 1, PSA 67.22, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CCO
InChIKey: JQICUSPEMWKTSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.26, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.81
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: RHQMZJQZXSCFLW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.31, ALogP 2.89, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1
InChIKey: WPHQEBRQPSXLME-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.29, ALogP 2.24, HBA 3, HBD 1, PSA 61.58, QED 0.9
Compound (SMILES): Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: AIVMGHCZMXTOIM-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 239.28, ALogP 2.33, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  32900 nM (pChEMBL 4.482999801635742)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): O=c1c2c(O)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: HSXYTJUAGNKMOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 3.09, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1
InChIKey: NNGLOWXBQWIUHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.27, ALogP 1.77, HBA 4, HBD 1, PSA 70.81, QED 0.89
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: ZTINXTQMBFLVST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 0.9, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1
InChIKey: CDAJAHLLZBNYGW-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 341.4, ALogP 1.38, HBA 6, HBD 2, PSA 120.62, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)[nH]c1=O
InChIKey: VOBINPUJPYFQKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 1.32, HBA 6, HBD 2, PSA 109.84, QED 0.67
Compound (SMILES): Cc1cccc2c1ncc1c(=O)n(-c3ccccc3)[nH]c12
InChIKey: YEHUCUKIZMEULY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): N#CCCn1[nH]c(-c2ccccc2)cc1=O
InChIKey: FKYHLCXDSXDXRL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 213.24, ALogP 1.76, HBA 3, HBD 1, PSA 61.58, QED 0.84
Compound (SMILES): CCCCCCCCc1c(O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: GPJUPHDBKRDCHW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.45, ALogP 1.7, HBA 6, HBD 4, PSA 124, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1
InChIKey: MZUXGPWNSZFCJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1c2c(C(F)(F)F)cc(C(F)(F)F)nc2[nH]n1-c1ccccc1
InChIKey: ZWQAEERTGYKMAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.22, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.68