lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
InChIKey: NRVYAFJBOIBMBC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): O=C(O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: DSIJZEFRTBQDCQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.29, ALogP 1.64, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: SPUIFQHIGRNTFJ-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 311.34, ALogP 3.07, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(=O)O)cc21
InChIKey: HWMOWQJUBCIBME-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-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 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1O
InChIKey: NOPCFBOJEWSFKO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(Cc2nnc(S)n2N)cc1OC
InChIKey: SXNHIOQVHDILKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.33, ALogP 0.89, HBA 7, HBD 2, PSA 75.19, QED 0.63
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: IEBSBPORJZXBGY-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-induced twitches
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 701.23, ALogP 2.16, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: QKBVJESURFKHSK-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-induced twitches
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 666.78, ALogP 1.5, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: GDPQVNYUWUCSIG-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-induced twitches
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.28, ALogP 1.27, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OEGSFHSEWVWDGF-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-induced twitches
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 723.84, ALogP 0.62, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FIAWYVPXQKODAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.48, ALogP -0.06, HBA 10, HBD 2, PSA 135.8, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: HZLORASHKAHONJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.49, ALogP 1.84, HBA 9, HBD 3, PSA 135.36, QED 0.54
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: UCEVYDVOUKTNMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by HTRF assay in presence of ATP
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: GIEXDNCJZGFTFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by HTRF assay in presence of ATP
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 0.96, HBA 8, HBD 0, PSA 71.28, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CS[C@@H]2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-JCFBCRGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rC.dG template
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE induced amyloid beta40 aggregation
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A receptor expressed in human U2OS cells assessed as stimulation of beta-arrestin recruitment measured after 5 hrs by Tango assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: GSJUQPJCKBBTAO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
InChIKey: CNKNJMJEVKMFAR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
InChIKey: IBGVTRNZLWEIPT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CCC1
InChIKey: BHUNVFVEHNURLZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 295.43, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCCc1ccccc1C2
InChIKey: FTEVXGASDTUTGT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.45, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1CCCc3ccccc3C21
InChIKey: LQBNKUHZTYCCMU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCNCCc1ccccc1C2
InChIKey: WQWCHMWUOFCWFU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 267.37, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCc3ccccc3C2)cc1Cl
InChIKey: XJDSIWDPPZVMAG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc2c(cc1Cl)CCN1CCCc3ccccc3C21
InChIKey: CSMHWQDLHDNUCX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCCN(C)CC2
InChIKey: QQSOUFSETSWOJX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: WHCKEFZLQQCXGO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCCN(C)CC2
InChIKey: FUBQWNPFXKULIT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of propranolol
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of propranolol
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of propranolol
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: GKDKCXZPVZTKFP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human recombinant PTH1 receptor expressed in HEK293 cells assessed as inhibition of PTH(1-34)-stimulated cAMP production
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.59, ALogP 5.86, HBA 4, HBD 2, PSA 76.62, QED 0.49
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: IJERYHSCLRZINL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.24, ALogP 4, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRKXOBMDEXCHHD-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: PLVITMXWYNPPHG-JLPGSUDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 528.67, ALogP 7.25, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: QQGISFDJEJMKIL-JAIQZWGSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.56, ALogP 6.12, HBA 6, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UZNBZDTUBTWOBU-MTJSOVHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.58, ALogP 6.77, HBA 6, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.55, ALogP 7.22, HBA 6, HBD 3, PSA 70.95, QED 0.34
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: KAAJYBMWABCTAG-OBPJPDDVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.58, ALogP 6.83, HBA 7, HBD 3, PSA 83.31, QED 0.22
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3
InChIKey: QBUKAFSEUHGMMX-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.58, ALogP 6.68, HBA 6, HBD 3, PSA 70.95, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTLUPLYDVHOHSW-BUZNVXKCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 488.61, ALogP 7, HBA 7, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CAVTYMQSFAIXRJ-AKXZRBJUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.65, ALogP 8.44, HBA 5, HBD 2, PSA 50.72, QED 0.39
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1
InChIKey: KADQEUOYNAPXRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1
InChIKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 384-well plate membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1127.28
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-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 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIKey: OYKZCMONWDBMLU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.29, ALogP 1.91, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
InChIKey: NTPKEXXMJVFTKE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 20 mins by luminescence-based assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.13, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 20 mins by luminescence-based assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 234.69, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1
InChIKey: ZHQUFEJLPBTKSM-WVPZODRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
InChIKey: RFIKMECJVGIKGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
InChIKey: NRVYAFJBOIBMBC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): O=C(O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: DSIJZEFRTBQDCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.29, ALogP 1.64, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: SPUIFQHIGRNTFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.07, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(=O)O)cc21
InChIKey: HWMOWQJUBCIBME-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 239.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 23860 nM (pChEMBL 4.619999885559082)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Inhibition sorbitol dehydrogenase by spectrophotometric analysis
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-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 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59