lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZUTQCPBDRJBADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OYKWANQKLHEKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-Methoxysuccinyl-Ala-Ala-Pro-Val-p-nitroanilid as substrate measured after 1 hr
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
InChIKey: WTDHMFBJQJSTMH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 228.1
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BMCGYCXNUMDZSH-RYUDHWBXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 262.12
Compound (SMILES): CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: SFOVLQYHQCMFTD-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 820, ALogP 4.92, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: SHRNOBNPOTZEAM-RMZINKPKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding activity against dopamine receptor D2 from homogenized rat brain, using [3H]spiperone as the radioligand.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCO1
InChIKey: UKHMZCMKHPHFOT-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCCC(=O)[O-].[Na+]
InChIKey: MFBOGIVSZKQAPD-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 110.09
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NO)cc1
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.49, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-GZAGPRJLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hSERT cells expressing human serotonin transporter
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding activity against dopamine receptor D2 from homogenized rat brain, using [3H]spiperone as the radioligand.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: RQTWPNKOATVIPT-CFXFOKGESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hSERT cells expressing human serotonin transporter
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
InChIKey: AUIYTQCQFPAFCD-MLVZRXLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hSERT cells expressing human serotonin transporter
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro Thromboxane receptor antagonist against U-46619 induced contraction of dog saphenous vein
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-SJKZHLFISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro Thromboxane receptor antagonist against U-46619 induced contraction of dog saphenous vein
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2
InChIKey: WFSBONJXUAXVJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 4.81, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: RQUXQDVRWLHMBG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: JBYMAMMMXLMWFU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.45, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.47, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.25
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: XXRNLIZHYPRZMD-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: In vitro inhibitory activity against activated protein C was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: ZIOKSJYZYLYKRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(F)cc1-3
InChIKey: GXFYVOIWLKLUCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3
InChIKey: KRGAYZJXZMMOOH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid receptor
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 356.26, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5314 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.35, ALogP 2.21, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): Cc1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KGLIPLIRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory concentration binding to Norepinephrine transporter using 0.2 nM paroxetine
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: WFOHHEVAQLCSFM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid receptor
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.36, ALogP 4.76, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(c2cccc(O)c2)CCN(C)C(C3)C1
InChIKey: QRSAMOUGQMIXEX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 474.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor in humans
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3
InChIKey: OZGJGGGYYPKMDN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid receptor
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 320.37, ALogP 4.86, HBA 3, HBD 1, PSA 45.05, QED 0.75
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid (hGR) receptor
Measurement: IC50 = 3026 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory concentration binding to Norepinephrine transporter using 0.2 nM paroxetine
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of antagonist activity towards mineralocorticoid receptor (hMR); Not active
Measurement: IC50  2871 nM (pChEMBL 5.541999816894531)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]- PDBu from Protein kinase C gamma C1b domain
Measurement: Ki = 288.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O
InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.06
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 243.12
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTP
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 200.05
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 214.07
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 186.02
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  11650 nM (pChEMBL 4.934000015258789)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.2, ALogP 1.75, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of Forskolin-stimulated adenylate cyclase activity against 5-hydroxytryptamine 1B receptor of rat substantia nigra
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 215.26, ALogP 1.65, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZUTQCPBDRJBADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for the stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OYKWANQKLHEKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
InChIKey: WTDHMFBJQJSTMH-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as inhibition constant
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: EnPlex (purified enzyme activity assay): This assay is described in Bachovchin et al. Nature Chemical Biology 10, 656-663 (2014). Briefly, purified enzymes are coupled to Luminex microspheres, with a different bead color for each enzyme. Multiplexed bead complexes are incubated with a compound before being treated with a biotinylated activity-based probe and a streptavidin R-phycoerythrin conjugate (SAPE). The mixtures are scanned on a Luminex flow cytometer, where one laser detects the bead color (enzyme identity) and a second laser detects the R-phycoerythrin signal (enzyme activity). The enzyme concentration is calculated assuming 100% of the protein was coupled to the beads.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 228.1
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BMCGYCXNUMDZSH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.12
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxidase proliferator activated receptor alpha (hPPARalpha)
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist potency against cloned Metabotropic glutamate receptor 7 (mGluR-7).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding activity against dopamine receptor D1 from homogenized rat brain, using [3H]SCH-23390 as the radioligand.
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69