lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIKey: MZJGXZMZNQQNAN-NNZMDNLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 438.57, ALogP 4.3, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: RLYFWJDIVYZVTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.66, ALogP 7.36, HBA 6, HBD 1, PSA 63.69, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: CESOSYLQMRHUSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): CC(C)(O)CC1c2ccccc2-c2cncn21
InChIKey: JNNMYZDYWKIDMJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 228.29, ALogP 2.61, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N3CCN(C)CC3)n2)ccc1Cl
InChIKey: CCISGKKJVBOKKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 348.84, ALogP 1.75, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: PAHZBSDYCXFGLM-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.48, ALogP 2.85, HBA 5, HBD 3, PSA 111.88, QED 0.19
Compound (SMILES): Cc1nc2cccc(-c3cc4c(s3)C(=O)NC4)c2nc1NC(C)(C)C
InChIKey: JILYBMJSGXWKEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.46, ALogP 4.12, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: JKBVOQSLUSUYPQ-HWPBTTKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 5004 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.63, ALogP 7.35, HBA 6, HBD 3, PSA 100.28, QED 0.16
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4cnc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)cc2[nH]1
InChIKey: WDWCVOWLRWDIJN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3-c3ccccc3)sc2n1
InChIKey: YFIUELXOLASMFJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 3, PSA 83.28, QED 0.39
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)nn1
InChIKey: TZUFWIIGEHKQGE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 610.75, ALogP 4.3, HBA 11, HBD 2, PSA 153.36, QED 0.18
Compound (SMILES): OCc1ccc(-c2cccnc2)cc1
InChIKey: ZHIJCVCCKVZBHE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 185.23, ALogP 2.24, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BQJWQHYCIAFEIE-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.81, ALogP 3.1, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: LDQKQYQUOADFMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.72, ALogP 3.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KAOPBGRGGZHMRK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.96, ALogP 1.32, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1n[nH]c2c1COc1ccc(Br)cc1-2
InChIKey: YQWZYIYSRLNVFH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 469.34, ALogP 3.51, HBA 4, HBD 2, PSA 87.32, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-NTKDMRAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)CC1
InChIKey: YFUAPIFVWFDXKT-XFAGBWLFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 609.56, ALogP 5.77, HBA 4, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HGKPDTCRYXQJSS-ZXXUFNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 3989.54
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1
InChIKey: RTYJVHXTXJLFJY-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.48, ALogP 2.83, HBA 7, HBD 1, PSA 110.06, QED 0.68
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)COC1
InChIKey: RFDLYPKRPJDMDM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.86, ALogP 3.82, HBA 6, HBD 2, PSA 110.22, QED 0.47
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: MYBQTYSQFDGLAZ-NBUQDPKPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 730.95, ALogP 4.37, HBA 7, HBD 4, PSA 152.94, QED 0.2
Compound (SMILES): COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1OC
InChIKey: MSCJYUQDXILIHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 0.51, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: BDLBOSKLAVMJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.45, ALogP 3.39, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BOONXORHRXYEMO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.81, ALogP 3.1, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: JKEZMFKTWWDUCW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.77, ALogP 5.16, HBA 6, HBD 4, PSA 105.14, QED 0.12
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2362 nM (pChEMBL 5.630000114440918)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): Cn1cc(C2CCCNC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: HIHSGWZEQXFDMD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 1.87, HBA 5, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): O=C(O)C1CC1COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: JKCCOSPNBZCSBI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.86, ALogP 4.44, HBA 5, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: PQOIAGPIJULJKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.48, ALogP 4.92, HBA 3, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C4CC4)c3)sc2n1
InChIKey: CILCOBUAVUDAST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.6, ALogP 3.45, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: KAFWYCAFLXHUPE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.46, ALogP 2.77, HBA 5, HBD 2, PSA 99.67, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@H]5CCN[C@H]5C4)cc3F)sc2n1.Cl
InChIKey: UKZCAMRHIWMBCV-CQZNTPMBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.55, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)c2)cc1
InChIKey: UIIMLJPFQHOHEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): O=C(SCCc1ccco1)c1cc2ccccc2oc1=O
InChIKey: CTUKKXMFFDKESC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.33, ALogP 3.5, HBA 5, HBD 0, PSA 60.42, QED 0.69
Compound (SMILES): CCCCC(CC)Cn1ncc2c(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc21
InChIKey: BPEPBNSJYBBCQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 639.89, ALogP 6.72, HBA 7, HBD 2, PSA 99.15, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)COC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SSLTUEHFLVNQIN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.4, ALogP 0.77, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): FC(F)(F)c1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)ncn1
InChIKey: XMCASRLSICXHCY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 364.33, ALogP 3.02, HBA 6, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): CN(C)C(C)(C)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: IYKHRHJAYVFASS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 400.53, ALogP 4.08, HBA 4, HBD 2, PSA 71.25, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2oc1=O
InChIKey: MBTBGPAEQXNMDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.58, ALogP 4.1, HBA 6, HBD 0, PSA 76.82, QED 0.52
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C)c4)c3)sc2n1
InChIKey: RBMYFOMIOUBJMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.62, ALogP 2.97, HBA 8, HBD 3, PSA 101.1, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)Cc1ccccc1)N(C)C
InChIKey: HENHFYXQSRKTQB-IJHQOVFRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 668.88, ALogP 4.02, HBA 8, HBD 2, PSA 134.35, QED 0.18
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)n1
InChIKey: ZYVAEISOZMSZFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): Oc1cccc(C2=CC(O)c3c(O)cccc3O2)c1
InChIKey: ICNPNFUKWHAYLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 256.26, ALogP 2.56, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: DKZYVEZVWVWHER-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.54, ALogP 4.27, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: POPPPIOICRXWNP-QWHCGFSZSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.87, ALogP 3.83, HBA 5, HBD 2, PSA 65.95, QED 0.65
Compound (SMILES): Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIKey: UBZWFFNFNFKOPA-HBPAQXCTSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 1, PSA 68.33, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: HGPYCSZDDXUPFB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.43, ALogP 4.09, HBA 4, HBD 1, PSA 68.17, QED 0.69
Compound (SMILES): CCOc1cc(C(=O)NC(=S)Nc2c(O)ccc3ccccc23)cc(OCC)c1OCC
InChIKey: ZPBMNPCDUBKACW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-indced human HeLa cells incubated for 48 hrs using L-tryptophan as substrate by colorimetric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.55, ALogP 4.87, HBA 6, HBD 3, PSA 89.05, QED 0.33
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1
InChIKey: UDNOBGQQYHJWJT-IMUJXVLNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.52, ALogP 3.36, HBA 7, HBD 3, PSA 138.18, QED 0.08
Compound (SMILES): CN(C(=O)c1cc2cc(-c3cnn(C)c3)ncc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: LFTKRCRSVGUPOR-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.4, ALogP 1.59, HBA 6, HBD 1, PSA 93.84, QED 0.72
Compound (SMILES): O=C(NCc1ccc(CO)cc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: TVWGXVODHUOYHI-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 314.77, ALogP 3.24, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)cc2C(=O)O)c1=O
InChIKey: VVXSMNWHHWIXNK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): CCN(CC)CCCn1c(Cc2ccc(OC)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSVGWSFZSOTXRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 5.39, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C(=O)[S-].[Na+]
InChIKey: CTLOQNJPPBSNOP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 181.26, ALogP 2.17, HBA 1, HBD 1, PSA 20.31, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: CLZKQTHAYMBODB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.47, ALogP 8.43, HBA 4, HBD 1, PSA 47.28, QED 0.34
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cc(C(F)(F)F)ccn2)C1
InChIKey: MQJOXKBWAMDITG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.27, ALogP 2.23, HBA 4, HBD 1, PSA 69.02, QED 0.87
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Br)cc2)c(C)s1
InChIKey: VYXJUVSSGSUVSE-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus H5N1 (A/chicken/Hubei/327/2004) matrix protein 2 transfected in yeast assessed as yeast growth restoration measured after 46 to 48 hrs
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.3, ALogP 3.61, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCC3
InChIKey: QKKPIBYYUPPMRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.57, ALogP 2.75, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-GOTSBHOMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)O)cc21
InChIKey: VLVZUXJJEQBFOF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.55, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12
InChIKey: PWDQQZDAXPXYEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 315.35, ALogP 1.34, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(OC)c3)ncc2C(F)(F)F)c1
InChIKey: YBWXACZKNLLYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase domain (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: OKLYRUHUWRVLPC-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 274.27, ALogP 2.35, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: RPZPRSQYGSVMTF-NYMZXIIRSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside as substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 234.28, ALogP -1.88, HBA 7, HBD 4, PSA 94.31, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WCVADMMTKPDIQR-JBVQSGAQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3888.39
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIKey: CCFJADOHYLGZML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of HA-tagged ERK5 (unknown origin) coexpressed with mutationally activated EGFP-MEK5D and Gal4-MEF2D in HEK293 cells assessed as reduction in MEF2 transcription by measuring luciferase signal after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.2, ALogP 3.79, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HKOQPOOHYNZDKK-PITCCTKHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 888.04, ALogP -1.82, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): Cc1ccc(-c2cc(C)c3c(c2O)C(=O)O[C@H](C)C3)cc1
InChIKey: UBDUPBROEBBWKD-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.34, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KLMHXDOTAKKHQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 587.61, ALogP 4.53, HBA 9, HBD 3, PSA 152.63, QED 0.12
Compound (SMILES): CCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: MFAVQILVVLOCRT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 417.42, ALogP 2.87, HBA 7, HBD 1, PSA 95.32, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2(C)COC2)cc1
InChIKey: BKJQQTPZUGLGNI-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 529.59, ALogP 3.07, HBA 8, HBD 1, PSA 116.59, QED 0.42
Compound (SMILES): O=C(O)c1ccc(OCc2ccc3c(c2)CCC3)cc1
InChIKey: CQVZYQRDVIYQGO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: PIQKQJBWSWUDGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.45, ALogP 4.16, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
InChIKey: XOLRSMWMYMTMAP-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 372.4, ALogP 1.45, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CCNC[C@H]1C(=O)N1CCNC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YFQYEUYSINADHC-YFNVTMOMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 696.86, ALogP -4.99, HBA 11, HBD 13, PSA 336.02, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QXKZEQSTEDZUHB-FQJIPJFPSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 680.86, ALogP -2.31, HBA 9, HBD 12, PSA 320.75, QED 0.04
Compound (SMILES): Cc1n[nH]c(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: YCDLYDFEISVJID-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.89, ALogP 3.76, HBA 7, HBD 3, PSA 108.72, QED 0.41
Compound (SMILES): CCCCN(c1nc2cc(NC(N)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VIQGYPGUMPQHII-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 5.53, HBA 7, HBD 3, PSA 138.85, QED 0.24
Compound (SMILES): Clc1ccccc1-c1noc(-c2ccc(C3=NCCN3)cc2)n1
InChIKey: JYFJFVCGKLVUMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.77, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)cc1
InChIKey: OKEMDEFZVITUGC-AFARHQOCSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 514.69, ALogP 3.73, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](O)CO)cc1
InChIKey: MUFRSZQYYJFBJT-XBSCKGQLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 620.77, ALogP 2.6, HBA 9, HBD 4, PSA 154.86, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c(Cl)c1
InChIKey: JTGHJUAAJGYVJE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)[S-].[Na+]
InChIKey: OMKUXMFIVVUYSN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 189.32, ALogP 2.65, HBA 1, HBD 1, PSA 20.31, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HLTLYKPFSSMNIF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110beta/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 542.56, ALogP 4.65, HBA 8, HBD 1, PSA 112.53, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: KEWZHLXKQSXXAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.52, ALogP 3.54, HBA 6, HBD 3, PSA 108.74, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: WWCAAHMAKKZECY-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 12666 nM (pChEMBL 4.900000095367432)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: ZXNJFFJVNNPWNA-BWVPCNNJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 3165.61
Compound (SMILES): Nc1n[nH]c(NCc2ccccc2Oc2ccc(-c3ccccc3)cc2)n1
InChIKey: DPANAEUYJBVMOZ-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: Inhibition of SMOX (unknown origin) assessed as decrease in spermidine formation using spermine as substrate treated with compound 2 mins prior to substrate addition followed by further incubation for 1 hr by HPLC analysis
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 357.42, ALogP 4.46, HBA 5, HBD 3, PSA 88.85, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2)s1
InChIKey: IKHBDGXOKFWUEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Nc1nn(-c2ccc3cn[nH]c3c2)c2cc(-c3ccnn3Cc3ccc(Cl)cc3Cl)cnc12
InChIKey: ZTSBSKOYWGNDHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 475.34, ALogP 5.1, HBA 7, HBD 2, PSA 103.23, QED 0.37
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: WIUMILLPQQTERU-ABLSDCBGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.37, ALogP 3.45, HBA 5, HBD 3, PSA 114.62, QED 0.45