lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCCCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: DQRJIPTWWDIFBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval by Ellman's method
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 553.62, ALogP 4.53, HBA 6, HBD 4, PSA 141.5, QED 0.11
Compound (SMILES): Cc1cc(N)nc2c1C(NC(=O)c1cnn(Cc3ccc(Cn4ccccc4=O)cc3)c1)CC2
InChIKey: OGCXJXOXGMNRHG-UHFFFAOYSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.53, ALogP 2.84, HBA 7, HBD 2, PSA 107.83, QED 0.47
Compound (SMILES): CCCCCCCCCCCCC(=O)c1cccc(C(=O)O)c1
InChIKey: ODMWKNZWUVNSSD-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 = 36644 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.46, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of human AMPK
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C1OC1S(C)(=O)=O
InChIKey: PCMJVUSRPXKFAB-LJNVNJONSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 692.84, ALogP 2.99, HBA 8, HBD 4, PSA 172.3, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: YOVFATBJXCAXFD-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.77, ALogP 0.67, HBA 7, HBD 7, PSA 209.36, QED 0.06
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC2)c2ccccc12)C(F)(F)F
InChIKey: NAHXYUDPBBTKMC-AWEZNQCLSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.64, ALogP 4.65, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: XPACBFAEZIPDRT-QGMBQPNBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin)
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.82, ALogP 3.12, HBA 4, HBD 3, PSA 86.86, QED 0.44
Compound (SMILES): C[C@]12CCC(F)(F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: IAUZMYDKXKABJI-LPOYBJAFSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.49, ALogP 3.94, HBA 4, HBD 1, PSA 62.28, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl
InChIKey: YQGAXKUYSYRSQL-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 = 3458 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.93, ALogP 3.06, HBA 6, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat vas deferens assessed as inhibition of noradrenaline-induced contraction preincubated for 30 mins followed by noradrenaline addition measured after 45 mins in presence of cocaine hydrochloride
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: KPBACVLOYZHWFL-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 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 424.88, ALogP 1.55, HBA 7, HBD 5, PSA 119.61, QED 0.48
Compound (SMILES): COc1ccc(O)c(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
InChIKey: WRJBILSBILSVOQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 581.46, ALogP 8.57, HBA 5, HBD 3, PSA 99.96, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3ccnc3)nc2)c2ccccc2O1
InChIKey: SFXSRYQNAZUNTG-LCODYBDSSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): Cc1cc(N2CCC(=O)CC2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: LIRCPWJGNKIFDJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 (unknown origin) expressed in CHO cells at 10 uM after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.45, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cc(Cl)ccc2Cl)CC1(O)C(F)(F)F
InChIKey: XDMFNUDZFFBBJU-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 = 54000 nM (pChEMBL 4.269999980926514)
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(C(=N)N)cc1F
InChIKey: WCETYNWDASLNAX-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 2.89, HBA 4, HBD 4, PSA 125.14, QED 0.37
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: LEYMDIOZOMLNOX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.95, ALogP 3.77, HBA 4, HBD 2, PSA 74.17, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)C2C2CCCCC2)cc1
InChIKey: BTYJTFKUZIVXIR-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.53, ALogP 5.04, HBA 7, HBD 1, PSA 105.76, QED 0.5
Compound (SMILES): O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1
InChIKey: XWLWDOSPKKGALS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV spectrophotometric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.38, ALogP 2.27, HBA 8, HBD 0, PSA 73.64, QED 0.53
Compound (SMILES): Nc1nn(-c2ccccc2Cl)nc1C(=O)CCc1ccccc1
InChIKey: RAOSKGHUIWNDSG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.32, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: WKCUMDOOJAZCDE-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1Cl)C(=O)NCC#N
InChIKey: MVEFFDSUROUVSQ-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 325.77, ALogP 2.26, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: BIZFZCYHCIPXTD-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 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.49, ALogP 2.53, HBA 6, HBD 2, PSA 79.62, QED 0.66
Compound (SMILES): c1coc(-c2cn3ccccc3n2)c1
InChIKey: SIDJEDFUSPSLPY-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 184.2, ALogP 2.59, HBA 3, HBD 0, PSA 30.44, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(OC)nc4)cccn3n1)C2
InChIKey: IIJCPDFRXNMOQQ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): O=C(OCc1cc(Cl)cc(Cl)c1)N1CC(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)C1
InChIKey: JSOGYCZCSLVJJT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 505.36, ALogP 3.21, HBA 6, HBD 1, PSA 99.09, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCC(=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@H](CO)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](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)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](CCCCN)C(=O)N[C@@H](CC(N)=O)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(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: RSGXNBNOELOPOX-MTGHLJTASA-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 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 4597.13
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)Nc3nnn[nH]3)cs2)c(=O)[nH]c1=S
InChIKey: VUAWYUULKIUKAO-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.66, ALogP 4.46, HBA 9, HBD 3, PSA 134.24, QED 0.27
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Cc3ccc(Cl)cc3)C(O)(C(F)(F)F)C2)c1
InChIKey: XVCQYLVMIYHESG-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): O=C1c2cccc(F)c2CN1[C@H]1CCCNC1
InChIKey: QXLBBIASRURMAJ-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 234.27, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1
InChIKey: JKEIYLGSKQBAPC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.52, ALogP 2.75, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(=O)N2CCOCC2)c1
InChIKey: REFRPIFIVYIOSP-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 302.33, ALogP 2.14, HBA 5, HBD 1, PSA 75.8, QED 0.92
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: BMOKUKWSLKUAHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.42, ALogP 3.95, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C(C)C)cc1
InChIKey: LBHWMWZHLUMFRP-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.49, ALogP 2.22, HBA 4, HBD 4, PSA 125.14, QED 0.43
Compound (SMILES): CC1(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c4ccc5occc5c4)cc3)C2)CC1
InChIKey: BNOBJAOHWFTGSW-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.57, ALogP 4.87, HBA 4, HBD 0, PSA 66.12, QED 0.54
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1Cl)CC(=O)O
InChIKey: DJOVYMTUUBFKOG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.85, ALogP 2.6, HBA 6, HBD 2, PSA 118.64, QED 0.74
Compound (SMILES): C[C@]1(C(F)(F)F)OC[C@@](C)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)N=C1N
InChIKey: YGNDEESWZOXXLA-ROUUACIJSA-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 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.28, ALogP 4.02, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1
InChIKey: LIQREVAZZDXQDJ-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 320.39, ALogP 4.89, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): C/N=C(\c1ccc(OCCC[N+](C)(C)C)cc1)c1coc2ccccc12.[I-]
InChIKey: IHHIRUKZKGKZCW-PGCQSHBKSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.47, ALogP 4.38, HBA 3, HBD 0, PSA 34.73, QED 0.36
Compound (SMILES): COc1cccc(OC)c1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DUIPNTVDUKZPSN-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.47, ALogP 1.06, HBA 8, HBD 4, PSA 139.63, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MPMPDYFRLQKTFG-SAAIGDAKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 672.77, ALogP 2.5, HBA 8, HBD 2, PSA 128.72, QED 0.28
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc1F
InChIKey: LPXVKDGIPODBRU-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): COc1ccc(CC(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: FQIFNDZFJZGLNV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.63, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): COc1c(F)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2F
InChIKey: YQTBDIINFUTVKB-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 330.33, ALogP 3.24, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccn3)CC2)c1
InChIKey: ZCEHKWDDDCGOCX-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.48, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ncc(C(F)(F)F)cc32)n1
InChIKey: UPPDSPSCYQRYKM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.35, ALogP 4.26, HBA 6, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(c1nc3ccccc3[nH]1)C2
InChIKey: NFVNMDJMFFYYOD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)c(Cl)c1
InChIKey: WIEZIVNMTIKULD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 243.7, ALogP 3.02, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O.Cl
InChIKey: OYVPOOBKAUXRGD-UNTBIKODSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.97, ALogP 2.15, HBA 6, HBD 3, PSA 123.57, QED 0.47
Compound (SMILES): CC(=O)OC[C@@H]1C=CC(=O)CO1
InChIKey: DIYJGFXQNOZHGF-QMMMGPOBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 170.16, ALogP 0.07, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: DLMFJQFJXHOEIW-BLCMUDRFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 731.36, ALogP 5.58, HBA 7, HBD 5, PSA 155.31, QED 0.09
Compound (SMILES): Cc1cccc(C)c1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: ARBJOGMMWXJLCU-WDZFZDKYSA-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 307.4, ALogP 2.59, HBA 4, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CN(C)CCN(C)CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1C
InChIKey: UNZGOCLPBDIPOV-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 656.78, ALogP 3.19, HBA 8, HBD 2, PSA 131.28, QED 0.26
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cnccn3)sc2n1
InChIKey: CWJBGKDKRPFHJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): C=C(C)[C@@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: BDWNRXRRLOYBIP-MDWQEHRVSA-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 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.21
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](CC(C)C)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(=O)O)C(=O)O
InChIKey: QDRJYJGHSHTRLV-FWTLDDLOSA-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 = 0.189 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4677.34
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: QASVPBUHXFHHTG-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.49, ALogP 4.07, HBA 3, HBD 2, PSA 69.24, QED 0.39
Compound (SMILES): O=S(=O)(NCCO)c1cccc(Nc2ccc3nccc(-c4ccncc4)c3n2)c1
InChIKey: XRSSAGGYTUMNKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in HEK293 cells assessed as reduction in tail current at holding potential of -70 mV after 6 to 7 mins by IonWork patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 2.71, HBA 7, HBD 3, PSA 117.1, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(Cl)cc2)c1
InChIKey: JULXCZRWWNHUAF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.78, ALogP 4.4, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(Br)cc56)CC4)c13)CCCC2
InChIKey: CWWVKFWPXXEKPV-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 532.53, ALogP 6.08, HBA 4, HBD 2, PSA 61.18, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccn2)c1
InChIKey: IJNUNOYJWUJXOG-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 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 296.33, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)s3)ccc21
InChIKey: MKEDEDWXIQYPLI-MRXNPFEDSA-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 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.6, ALogP 3.68, HBA 6, HBD 0, PSA 70.8, QED 0.57
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4F)c3c2)n1
InChIKey: IMFKOPJGEHGUDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.44, ALogP 4.54, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: UYDWHNNMNWTLKQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 664.76, ALogP 7.12, HBA 6, HBD 4, PSA 124.69, QED 0.07
Compound (SMILES): CCOCCNc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@H]2c1cn(C)c(=O)[nH]c1=S
InChIKey: YSHXPELIHNYJBY-KRWDZBQOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.01, ALogP 4.67, HBA 7, HBD 2, PSA 71.94, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cc1OC
InChIKey: BLJYMHUQTWGYDK-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.44, ALogP 4.6, HBA 4, HBD 0, PSA 62.56, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccc(F)cc2)cc1
InChIKey: VJPJYTGPDHUHPR-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.47, ALogP 4.79, HBA 6, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCC(=O)OC
InChIKey: LFPDUKVPMXDRGO-MVWYYRFCSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at human PK-tagged OXER1 expressed in CHOK1 cells assessed as EA-tagged beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.51, ALogP 5.82, HBA 3, HBD 0, PSA 43.37, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(Cl)c2)nn1)C(=O)NO
InChIKey: JPEFDBYQCQJJCD-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.86, ALogP 1.7, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3nc(C(=O)N[C@@H]4CCc5c4ccnc5N)cc3C(F)(F)F)cc2)c1
InChIKey: UPTLTLUEWPYSAJ-HXUWFJFHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 495.51, ALogP 3.9, HBA 7, HBD 2, PSA 103.65, QED 0.42
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: LALSQKFPBIDRFB-UYRXBGFRSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.41, ALogP 4.79, HBA 2, HBD 2, PSA 37.3, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)Nc3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: TVFVXHAKQQIFNJ-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 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.5, ALogP 4.41, HBA 6, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OOERVXPRKNFDRZ-SQBARDSVSA-M
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 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 696.82, ALogP 2.82, HBA 8, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): O[C@@H](CCc1ccc(F)cc1)C[C@H](O)c1cc(-c2ccccc2)on1
InChIKey: WHZZOUAWQDHAKK-HKUYNNGSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HEK293 cells assessed as inhibition of trypsin-induced intracellular calcium flux pretreated for 15 mins followed by trypsin addition by Fluo-8 dye based fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.38, ALogP 3.9, HBA 4, HBD 2, PSA 66.49, QED 0.68
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(N)cc1
InChIKey: CWWRAGVCTGJCIH-AYRHNUGRSA-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 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 596.77, ALogP 1.05, HBA 8, HBD 3, PSA 159.34, QED 0.27
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: FDIGGQFKDIRBPX-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 424.98, ALogP 5.55, HBA 4, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant human PI3Kγ (aa144-1102)-6His was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at rt. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kγ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of PI3Kγ for 15 min prior to the addition of 2 l substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): Cc1cccc2c(=O)c3ccc(OCC(O)CNC(C)(C)C)cc3oc12.Cl
InChIKey: XSRKCZPYMWRERC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 784.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1Cl
InChIKey: WQJBAOFICPWKMG-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.37, ALogP 3.71, HBA 6, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: ZNALLTSSUXRQGH-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 = 1 nM (pChEMBL 9)
Descriptors: MW 449.5, ALogP 2.03, HBA 7, HBD 2, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)NCC#N
InChIKey: RZEJBLNETBHFMH-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 291.33, ALogP 1.61, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIKey: OKTGXQMSOIQCTJ-HXUWFJFHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human recombinant full length ProLabel-tagged PCSK9 expressed in CHO-K1 cells incubated overnight and measured after 3 days by HTS assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.5, ALogP 3.96, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1ccccc1F
InChIKey: QSOORWBCDCSCEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 240.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.44, ALogP 3.9, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: WLJZAFDGNKNAOM-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 436.5, ALogP 4.31, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCC(c4ccccc4)C3)c2)cc1
InChIKey: KRAKGQDGZYJAKV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.48, ALogP 4.6, HBA 3, HBD 1, PSA 72.63, QED 0.68