lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: APRAMCVZFQMZQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.55, ALogP 1.87, HBA 7, HBD 2, PSA 121.6, QED 0.68
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(C2=NC3(CC3)C(=O)N2C[C@@H]2CCN(C(=O)C3CC3)C2)ccc1-c1ccc2c(cnn2C)c1
InChIKey: SLKSXSXSEDKZBR-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.6, ALogP 3.93, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3cc(Cl)ccc3Cl)SC2=S)CC1
InChIKey: YWBQCBZMJAFAME-ZROIWOOFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 445.4, ALogP 2.47, HBA 6, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): COc1c(Br)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Br
InChIKey: VGUDXZMFJGEQIG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 452.14, ALogP 4.29, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(O)/C=C/c2ccccc2)c1
InChIKey: RRHLUWSXAIMXFP-ZHACJKMWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 333.41, ALogP 2.05, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)[C@H]1O
InChIKey: QCGFWQHSUGMYLF-XTGWXULMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): N#CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCCCC1
InChIKey: CANPLDHAUINMKT-HNNXBMFYSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.36, ALogP 2.14, HBA 3, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIKey: KFBRZPHJODPHCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.39, ALogP 4.61, HBA 7, HBD 2, PSA 127.37, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1O
InChIKey: DFIFXMWFTUQOCB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.76, ALogP 1.5, HBA 7, HBD 3, PSA 130.23, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1c(O)cccc1OC
InChIKey: RFDCLSCMAJQSSJ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay
Measurement: IC50 = 39010 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.5, ALogP 6.28, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: FUAAWFQZWQTORD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.37, ALogP 1.59, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C#N)cc4)c3c2)n1
InChIKey: ONBYHZKTWDQADU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.47, ALogP 4.14, HBA 5, HBD 2, PSA 80.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIKey: MREFIIMUWJNTII-IRJFHVNHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 620.66, ALogP 7.14, HBA 5, HBD 3, PSA 99.52, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: NCVCWZXPMOVCRG-MLCQCVOFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 625.77, ALogP 2.02, HBA 7, HBD 6, PSA 232.1, QED 0.03
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(Cl)cn2)c1
InChIKey: HDZUDLHMKDHTLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.77, ALogP 3.79, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cnccn3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: VYUMNHGVAGECKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.49, ALogP 2.69, HBA 8, HBD 0, PSA 88.77, QED 0.33
Compound (SMILES): CCn1cc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIKey: LZXSMMDZXGUJJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.39, ALogP 2.54, HBA 7, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OCc1ccccc1)B(O)O
InChIKey: MXUVCRXTTCEBHW-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: JRXLVUMFJASLDR-PXYYCUNGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 343.34, ALogP 1.63, HBA 5, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2ccc(Cl)cc2Cl)CC1(O)C(F)(F)F
InChIKey: GEINPVXLESUMHV-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 417.21, ALogP 4.42, HBA 3, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1
InChIKey: VFEBPVFRKBKWBW-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 439.38, ALogP 4.23, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)cc1
InChIKey: HVFVSATWQIUZPE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 43180 nM (pChEMBL 4.369999885559082)
Descriptors: MW 493.61, ALogP 5.05, HBA 8, HBD 2, PSA 110.01, QED 0.3
Compound (SMILES): COc1ccc(CC(=O)N2N=C(c3cccc(C)c3)CC2(O)C(F)(F)F)cc1
InChIKey: UIHRDNXYPUBHLK-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 392.38, ALogP 3.43, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: RNDKUAQECNIQAS-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.49, ALogP 3.26, HBA 4, HBD 2, PSA 74.17, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCN[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: YWXNRZLNFCWOKF-JTRMNSRMSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2.032 nM (pChEMBL 8.6899995803833)
Descriptors: MW 4728.52
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QMYPKGGBVVCXIE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.54, ALogP 3.68, HBA 4, HBD 3, PSA 104.11, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC#N
InChIKey: AFOPDOXAZAULBE-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.23, ALogP 2.78, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ISJZUYSBXLHSRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.95, ALogP 6.97, HBA 2, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2I)SC1=S
InChIKey: ZEDBRRDLSSHTQZ-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 405.24, ALogP 2.58, HBA 4, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): COc1cccc(CN2CCCCC23CC3)c1OC[C@@H](O)CN1CCOCC1
InChIKey: SFJPRTWIVYNDMX-IBGZPJMESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH5 using pyruvate as substrate after 10 mins
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.52, ALogP 2.29, HBA 6, HBD 1, PSA 54.4, QED 0.74
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCC1CCN(C)CC1
InChIKey: ARKPHPXYXZXTJG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 445.63, ALogP 3.69, HBA 6, HBD 2, PSA 63.58, QED 0.43
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)c(C#N)c4)c3c2)n1
InChIKey: GNXBPOKOBOXVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.49, ALogP 3.72, HBA 6, HBD 3, PSA 106.65, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: AXKUMVZYDHUJPW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: ULYZCMNEAFZARX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): CN(C)c1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
InChIKey: QBDIPIAOCRWZRY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 5.72, HBA 3, HBD 2, PSA 75.01, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(=O)N2CCNCC2)c1
InChIKey: HWQKCAXCUXUVDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 78.6, QED 0.88
Compound (SMILES): CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIKey: IKNCOGQNONQASB-CVEARBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.49, ALogP 2.12, HBA 5, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): O=C(N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1)C1(O)CC1
InChIKey: LFEHRIZUTZZXOQ-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.54, ALogP 3.59, HBA 5, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): COc1cc(-c2ccc3c(n2)[C@@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: DREWJJJKWOJZQM-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.39, ALogP 3.64, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)c(CN3CCCCC3)c2)cn1
InChIKey: UUVCOHHCQSOINR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.55, ALogP 5.05, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3cc(C#Cc4ccccc4)cc(N)c3n2)cc1OC
InChIKey: QRLWIMCSIHEOFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4, HBA 5, HBD 1, PSA 61.78, QED 0.55
Compound (SMILES): CC1=C(CSC(=S)N2CCSCC2)C(=O)c2ccccc2C1=O
InChIKey: UNVWJDMVVUNWJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.53, ALogP 3.45, HBA 5, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1)C(=O)NO
InChIKey: AGSLIODBLWSWSQ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.31, ALogP 2.35, HBA 6, HBD 4, PSA 121.17, QED 0.38
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(F)c(C(F)(F)F)c4)c3c2)n1
InChIKey: YRYNGVLWTQYZJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.45, ALogP 5.42, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(F)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: DVJKMGYIIJNRRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 538.09, ALogP 3.75, HBA 6, HBD 1, PSA 85.85, QED 0.55
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S
InChIKey: MCMUUPOKFPCOKG-WTKPLQERSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.23, ALogP 3.28, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): COc1c(Cl)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Cl
InChIKey: QTISQBZFCNUZBT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 363.24, ALogP 4.03, HBA 5, HBD 0, PSA 53.99, QED 0.6
Compound (SMILES): O=C(NO)c1cccc2c1CCN(c1nc3ccccc3[nH]1)C2
InChIKey: MJBVGWCISSIYKJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2Cl)CN1
InChIKey: GKZIYEBJQVXMQL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.47, ALogP 3.5, HBA 6, HBD 2, PSA 94.86, QED 0.45
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccncc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: QBBZUNJCABHKQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.5, ALogP 3.29, HBA 7, HBD 0, PSA 75.88, QED 0.33
Compound (SMILES): Nn1nc(-c2ccccn2)c2sccc2c1=O
InChIKey: SKFGFDMJPFZHDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3721 nM (pChEMBL 5.429999828338623)
Descriptors: MW 244.28, ALogP 1.23, HBA 6, HBD 1, PSA 73.8, QED 0.65
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)NC4CC4)[nH]3)cc2F)cc1Cl
InChIKey: HKTBYIOKLBPJIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.93, ALogP 3.94, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): CC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: MQRQVFZMBCZFQT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.49, ALogP 4.72, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc32)c1
InChIKey: OAGQWRRTZLKWNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 570.61, ALogP 2.02, HBA 11, HBD 2, PSA 143.69, QED 0.32
Compound (SMILES): Cc1cccc(C)c1/C=C1\SC(=S)N(CC(=O)NN2CCN(C)CC2)C1=O
InChIKey: RFRXLFUXYOQTSK-WJDWOHSUSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 404.56, ALogP 1.78, HBA 6, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): COc1ccc(C(OCCOc2ccc(CC3SC(=O)NC3=O)cc2)c2ccccc2)cc1
InChIKey: PTEHKMYYCGEPMW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 463.56, ALogP 4.77, HBA 6, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: QORZLVRQZMNLOM-NKQBFHEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1081.33
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCN1CCN(CCC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2C)CC1
InChIKey: QIGJYXCURVXELC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 682.82, ALogP 3.72, HBA 8, HBD 2, PSA 131.28, QED 0.27
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2F)c2ccccc2O1
InChIKey: UJESTWYAQAUIJA-RJHJHSSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)N(C)C)c(F)c2)CC1
InChIKey: CLHSWTXLSNVIFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 545.6, ALogP 4.11, HBA 5, HBD 2, PSA 94.64, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N[C@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: BLEXFAVHCWOELK-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.68, ALogP 4.16, HBA 10, HBD 3, PSA 97.37, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)no2)cc1
InChIKey: XHXYWMSIIVJNOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAC as substrate incubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.47, ALogP 3.74, HBA 7, HBD 4, PSA 142.79, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: BEYCOQUTDXFKBX-OBDPJMNZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0582 nM (pChEMBL 10.239999771118164)
Descriptors: MW 4677.34
Compound (SMILES): CCc1nn(CC)c(=O)c2cc(-c3ccccc3)sc12
InChIKey: YTOXEQYGGZQABN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3141 nM (pChEMBL 5.5)
Descriptors: MW 284.38, ALogP 3.71, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc1
InChIKey: BENRSUWPEPCWGC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.52, ALogP 3.52, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: NGGFYUPEXGIRCT-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.97, ALogP 5.08, HBA 5, HBD 0, PSA 40.96, QED 0.53
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccccc56)CC4)c13)CCCC2
InChIKey: QJVGHNGLGSOMNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.63, ALogP 5.32, HBA 4, HBD 2, PSA 61.18, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCN(C)CC2)c1
InChIKey: CUZJXJANBMMSAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 301.39, ALogP 2.41, HBA 5, HBD 1, PSA 52.74, QED 0.94
Compound (SMILES): Nn1nc(-c2cccs2)c2sccc2c1=O
InChIKey: LTYOAGNOOZSGFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.32, ALogP 1.9, HBA 6, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): COc1ccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)cc1
InChIKey: FVVVGWQDJJUOIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)cc1
InChIKey: GKSLXYXAOOQXSG-INIZCTEOSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.39, ALogP 2.53, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)NCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc(C(=O)Nc3nnn[nH]3)c2)c(=O)[nH]c1=S
InChIKey: UQWRFYONXAKSML-KPKJPENVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1066
Compound (SMILES): COc1cc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cnc1OC
InChIKey: MURCQGRRGUZGPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.42, ALogP 3.99, HBA 5, HBD 0, PSA 75.45, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ATLCUJLPLLGZMV-LUNNINKWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 74.14 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1813.86
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2cccc(F)c2)cc1
InChIKey: RDFJZGBXRMOGRW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.47, ALogP 4.79, HBA 6, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): C[C@H]1CCN(c2ccc(Cn3cc(C(=O)N[C@@H]4CCc5nc(N)ccc54)cn3)cn2)C1
InChIKey: VBXFERGVTGHWOF-MGPUTAFESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-Arg-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.52, ALogP 2.57, HBA 7, HBD 2, PSA 101.96, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1c(O)cccc1O
InChIKey: UGWAIUADKLHWOS-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay
Measurement: IC50 = 74120 nM (pChEMBL 4.130000114440918)
Descriptors: MW 320.47, ALogP 5.98, HBA 3, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: DRKMVSXBCWCKMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.47, ALogP 5.64, HBA 4, HBD 1, PSA 54.04, QED 0.38
Compound (SMILES): CC1(C)OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: QYJJAJOYUWJUAO-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.28, ALogP 3.86, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1c(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc(F)c1F
InChIKey: ZEVLDMFFBCKSHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.47, ALogP 0.67, HBA 8, HBD 2, PSA 130.83, QED 0.65
Compound (SMILES): COc1cccnc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: ODKHMTPCANXJBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 441.49, ALogP 3.68, HBA 7, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S
InChIKey: PNLAXGBOOMYLCQ-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.79, ALogP 2.63, HBA 4, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C1CO1
InChIKey: UAMPMBFOILPVMW-VTNJCNTASA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.74, ALogP 3.62, HBA 6, HBD 4, PSA 138.16, QED 0.2
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C(F)(F)F)c4)c3c2)n1
InChIKey: VPOWFKFQCPHERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.46, ALogP 5.28, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: JFVYPLNMSLRVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc(CO)cc1
InChIKey: ZVKITAIUCOVFLZ-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 611.78, ALogP 0.96, HBA 8, HBD 3, PSA 153.55, QED 0.27
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1N1CCCCC1
InChIKey: SQQAWKSSMIFCLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.14, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: IBZFTEJMNDYIRS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.47, ALogP 1.89, HBA 6, HBD 3, PSA 113.08, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(N2CCN(C(=O)c3ccco3)[C@@H]3CCCC[C@@H]32)nc2cc(OC)c(OC)cc12
InChIKey: PGMSQKAWALUURX-PKTZIBPZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 521.66, ALogP 5.14, HBA 8, HBD 0, PSA 84.17, QED 0.38
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: HGNCYOKFALEEHC-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full-length human SGLT2 expressed in CHO cells assessed as decrease in [14C]-methyl alpha-D-glucopyranoside uptake after 1 hr by liquid scintillation counting method
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 408.88, ALogP 1.71, HBA 6, HBD 5, PSA 110.38, QED 0.51