lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JWQMTWCFNZSLNR-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.55, ALogP 4.59, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KSCDNOARRGBFSU-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1107.29
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RFHHXSZNNSMYFH-PEAOEFARSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 1093.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: JNAOGJWOQFVLOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KSCDNOARRGBFSU-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1107.29
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 1789 nM (pChEMBL 5.75)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RFHHXSZNNSMYFH-PEAOEFARSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1093.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: JNAOGJWOQFVLOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WGHJQGFZUBABMW-LZSNUBKUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1883.06
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)n[nH]1
InChIKey: JZTUCFINHNIYNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.95, ALogP 4.55, HBA 8, HBD 3, PSA 103.88, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3cccc4ccccc34)nc(Nc3ccccc3)n2)cc1
InChIKey: PKVRLSWDFBFXCJ-OGLMXYFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4753 nM (pChEMBL 5.320000171661377)
Descriptors: MW 510.58, ALogP 4.61, HBA 9, HBD 4, PSA 147.28, QED 0.17
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21
InChIKey: WHQBVWDKYSIDCV-XCVCLJGOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.27, ALogP 2.33, HBA 5, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): Cn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: CWZYORRGEIBTHU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 516.43, ALogP 4.91, HBA 8, HBD 1, PSA 86.86, QED 0.32
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cn1
InChIKey: VCCXEPWMFOKGSQ-BVLBHDCQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.74, ALogP 6.01, HBA 8, HBD 1, PSA 114.47, QED 0.35
Compound (SMILES): CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O
InChIKey: ZUMZXEVHBYNITP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant FABP4 incubated for 4 mins by fluorescence based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.42, ALogP 3.36, HBA 6, HBD 2, PSA 109.77, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: LIAJYAVQSHCRSC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.4, ALogP 3.92, HBA 6, HBD 4, PSA 111.55, QED 0.54
Compound (SMILES): CC#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FEZMSVVCQAGCSK-YRGUDCOPSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as dissociation constant at 100 uM by isothermal titration calorimetry assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 419.44, ALogP -1.84, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCCCC4)cc1c23
InChIKey: KNPJYIRAQOAJDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)CO)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: TXRXAAXKTOGRFX-AYUIUTMKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 601.87, ALogP 6.61, HBA 5, HBD 3, PSA 112.93, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: LEOCNIZCHQOMFL-RXFWQSSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease incubated for 30 mins by FRET based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 518.44, ALogP 6.5, HBA 3, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nc6ccccn6n5)c(C)nc4N3)C2)c(Cl)cn1
InChIKey: YCLNRTRWAOOWGU-JWIGPWBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 518.02, ALogP 4.29, HBA 8, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: AMWRORKEBNNKIS-ZAOLANORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.66, ALogP 1.78, HBA 5, HBD 3, PSA 131.4, QED 0.48
Compound (SMILES): OCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: KVIREHNULVZQCY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 312.08, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCN2CCN(c3ccccc3)CC2)CC1
InChIKey: DYKARFTYXCIJDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.55, ALogP 2.66, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): O=C1[C@H]2Cc3cc(O)c(O)cc3[C@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccc(F)cc1
InChIKey: KFGXXWKCQJYWTB-KNQAVFIVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.41, ALogP 3.85, HBA 4, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): Cc1c(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)ccc(O)c1O
InChIKey: AHUSIPYYYGNTQD-KNQAVFIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.4, ALogP 2.84, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ncc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: ZEUPIZNEEJEXDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2C)s1
InChIKey: KQNVNSDXYKUBFL-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.5, ALogP 2.39, HBA 6, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): O=C1CCC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)CC1
InChIKey: NIZWHQGYHCRLLE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 619.57, ALogP 7.14, HBA 7, HBD 2, PSA 106.62, QED 0.2
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C2=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: PLULLQIKPBBVHD-XIRZHKPASA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2229.64
Compound (SMILES): CCC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: BBEBFVIINBDLJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.57, ALogP 4.14, HBA 8, HBD 3, PSA 104.54, QED 0.27
Compound (SMILES): CN1C(=O)N(N(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: ODSQRFXJDNSJGR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 665.63, ALogP 8.8, HBA 4, HBD 0, PSA 53.09, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(ccn3CC)c2)[C@H]1NC(C)=O
InChIKey: JTOUVGKDJARWLL-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.61, HBA 5, HBD 3, PSA 92.59, QED 0.52
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC4CCCCC4)cc3)c2)CC1
InChIKey: LBKNETMCLLPBDY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 12.65 nM (pChEMBL 7.900000095367432)
Descriptors: MW 616.78, ALogP 8.06, HBA 5, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Oc2cnc3[nH]ccc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: IICUJOKRWFPPQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.37, ALogP 6.02, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: JWXAEBWTZFPHAP-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.53, ALogP 0.77, HBA 5, HBD 3, PSA 124.68, QED 0.44
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: YISPEWWJGFBTMD-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 484.48, ALogP 3.64, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5)CC4)cc1c23
InChIKey: KCIUUTLUKCRPAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.58, ALogP 5.43, HBA 5, HBD 0, PSA 45.67, QED 0.3
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)c(c1)N3
InChIKey: XIAGGOHGBXOGNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: UBSSJHHQANJSAJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.38, ALogP 4.2, HBA 5, HBD 0, PSA 53.08, QED 0.5
Compound (SMILES): COc1ccc(NC(=S)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: QLABTDQLXPZYFL-CWTILBNLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 7656 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.42, ALogP -0.15, HBA 6, HBD 5, PSA 103.21, QED 0.48
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(O[C@@H]2CCN(CCCF)C2)cc1
InChIKey: CEZKNQRWRHBGHD-JOCHJYFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.06, ALogP 8.64, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CC(C(=O)O)C4)cc3)=NO2)cc1C#N
InChIKey: GAAJMSRKSPKQBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 419.48, ALogP 3.73, HBA 6, HBD 1, PSA 95.15, QED 0.73
Compound (SMILES): Fc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: GYFKAUWQVHEBQR-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 269.28, ALogP 3.19, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: RCSCJIZSTNNANL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.44, ALogP 3, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3cccc(Cl)c3)CC1)C2
InChIKey: IQHXZVBSJZMWAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.99, ALogP 4.45, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(Cl)nc3[nH]ncc23)n[nH]1
InChIKey: RMSBZAQRXXIXQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 489.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 249.66, ALogP 1.78, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)CC1
InChIKey: ANFOUFZLASNVFQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 586.93, ALogP 4.96, HBA 8, HBD 0, PSA 132.18, QED 0.29
Compound (SMILES): C=CC(=O)N1CCCC1c1c(-c2ccncc2)n[nH]c1C
InChIKey: YBEHQFNWNDQADL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using Ser/Thr 03 peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 282.35, ALogP 2.63, HBA 3, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1ccccc1[N+](=O)[O-]
InChIKey: RHDQNEMKKDKLCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes under dark condition by radioligand based competition binding assay
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 411.41, ALogP 3.42, HBA 7, HBD 1, PSA 112.7, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCN(C(=O)c4ccccc4)CC3)CC2)cc1
InChIKey: HOCOYMYTCFJGMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.57, ALogP 2.67, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): CCN(CC)CCN1Cc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: GKTNIBQDODXGKX-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) preincubated for 20 mins followed 33P ATP addition and measured after 120 min by hotspot assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 457.37, ALogP 3.88, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): O=CN1[C@H](C(=O)Oc2ccccc2Br)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: KRCQYRQHZLIKDE-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.33, ALogP 3.54, HBA 7, HBD 4, PSA 127.53, QED 0.18
Compound (SMILES): CCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WSLSYHQEXCFTLS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.6, ALogP 2.42, HBA 8, HBD 2, PSA 139.76, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nc(Cc3ccccc3)n[nH]2)COc2ccc(C#CC3CC3)cc21
InChIKey: QDIMLDKKJUQINI-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 (unknown origin) in ADP-glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.49, ALogP 2.31, HBA 5, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(=O)OCC
InChIKey: ADJNQXMSKYIPMP-DCNLZZHVSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.5, ALogP 3.39, HBA 12, HBD 1, PSA 156.42, QED 0.34
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)c(F)c1
InChIKey: WWSVCNGGOLKRCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 483.59, ALogP 3, HBA 6, HBD 0, PSA 78.87, QED 0.51
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccccc3)cc2O1
InChIKey: GXXXIAPLVRAYHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.32, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CC(C1CC1)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: IOYOYBUKTDFRPO-LLJXTTFASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.45, ALogP 2.16, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CC(C)CCOc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
InChIKey: TVAAHPVKYDPXKJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 311.34, ALogP 3.14, HBA 5, HBD 1, PSA 96.1, QED 0.88
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)c1
InChIKey: JGTCMCVJBJKSBL-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6XHis-SUMO2 fused full length human cGAS (1 to 522 residues) expressed in human THP-1 cells transfected with HT-DNA incubated for 20 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 299.25, ALogP 0.34, HBA 7, HBD 3, PSA 138.68, QED 0.63
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(CC3CCOCC3)C[C@@H]12
InChIKey: JTNPZSRQQTYVNX-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.42, ALogP 2.27, HBA 6, HBD 0, PSA 52.41, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)CC
InChIKey: FGXOOCFJYZCMRK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.87, ALogP 3.75, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C(F)(F)F)cc(C)nc3C)cc12
InChIKey: ZOSDANWQBTXOLM-OPXMRZJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 687.72, ALogP 4.18, HBA 8, HBD 4, PSA 168.58, QED 0.19
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LPMLTTKUOMGTOC-DZGCQCFKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 1.006 nM (pChEMBL 9)
Descriptors: MW 531.92, ALogP 2.51, HBA 8, HBD 1, PSA 109.88, QED 0.54
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZKLRFRPPUKNLFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 670.86, ALogP 5.27, HBA 9, HBD 4, PSA 148.48, QED 0.08
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: XPBFTWFZESHABV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5HT2B expressed in human HEK293 cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 427.38, ALogP 7.85, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccc(F)cc5)C4)cc3)n2)cc1
InChIKey: HYMTYVFVEMWSRT-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.5, ALogP 4.84, HBA 5, HBD 1, PSA 88.33, QED 0.44
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=CC(C)N)C3)c12
InChIKey: BNXSDYSUOPKMII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.48, ALogP 3.28, HBA 8, HBD 3, PSA 117.87, QED 0.41
Compound (SMILES): O=C(NC(CSCc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: GUTYLTIONPNDOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.99, ALogP 5.54, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CCC(C)n1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: LVPQLZXPZOHCJQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 277.3, ALogP 2.78, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: JYIRWTZMMGLPFI-HMZLUZKYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 648.68, ALogP 0.95, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2Cc3ccccc3C2)n1
InChIKey: JTIXQKZYDYJLOA-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.38, ALogP 2.27, HBA 5, HBD 2, PSA 84.14, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIKey: CFQSYTCHYSNACR-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.58, ALogP 4.38, HBA 6, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)NCC(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CWYBOVRJKFYLKP-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.37, ALogP 0.95, HBA 5, HBD 5, PSA 154.6, QED 0.21
Compound (SMILES): Cn1c(CNC(=O)CCCOc2cccc3ccccc23)nc2ccccc2c1=O
InChIKey: UJBZJTWRSWRULM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 401.47, ALogP 3.56, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIKey: QAIGJUZIFQYNEX-LJAQVGFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.55, ALogP 3.78, HBA 5, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: MYJYLZOUVLGJIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 534.69, ALogP 6.16, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCF)cc2)CC1
InChIKey: YYTJQRZKLRNALS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 432.52, ALogP 3.77, HBA 4, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIKey: AOXAJUYXNFGURN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1007.51
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#CCCO)ccc21)c1ccccc1
InChIKey: QIWVYHQHGLFDEO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.35, ALogP 0.81, HBA 5, HBD 3, PSA 104.19, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(C)cc1N1CCN(CC)CC1
InChIKey: AMFNKKKDLNYFAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 650.61, ALogP 6.65, HBA 8, HBD 1, PSA 88.93, QED 0.2
Compound (SMILES): CCOc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: SXLQWSOPHQGLLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 391.47, ALogP 2.29, HBA 8, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: KRHLXBNCCSIYQF-JWWGGVBKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 586.68, ALogP 1.8, HBA 12, HBD 3, PSA 187.68, QED 0.37
Compound (SMILES): CC(=O)Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)n1
InChIKey: JJFWXEIDXJHPGZ-DHZHZOJOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.5, ALogP 4.21, HBA 5, HBD 2, PSA 86.8, QED 0.5