lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2c(cnn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)C1=O
InChIKey: DFRVWTIOYADLSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.37, ALogP 3.64, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): Cn1cc(/C=C2/C(=O)Nc3ccccc32)cn1
InChIKey: KDVFJMQBPCTBTO-IZZDOVSWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 225.25, ALogP 1.91, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc3cc(O)ccc23)ccc1O
InChIKey: KRFOUKXBAXMMSI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-n4cc(CNC(=O)Nc5sccc5C(=O)O)nn4)cc3)c(=O)n2C1c1ccccc1
InChIKey: JOEDBEKHVODUNJ-IWIPYMOSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 669.75, ALogP 3.46, HBA 12, HBD 3, PSA 169.8, QED 0.2
Compound (SMILES): CCCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)c1
InChIKey: XWSFJFZPMUTWGP-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 62050 nM (pChEMBL 4.210000038146973)
Descriptors: MW 418.41, ALogP 5.56, HBA 6, HBD 1, PSA 115.7, QED 0.31
Compound (SMILES): C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12
InChIKey: VHOZWHQPEJGPCC-AZXNYEMZSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/TCF4 (unknown origin) protein-protein interaction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 658.65, ALogP 3.28, HBA 7, HBD 3, PSA 155.85, QED 0.24
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: LLNGAMFFBFKOHI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.55, ALogP 5.45, HBA 6, HBD 2, PSA 93.37, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(O)cc3)CC2)cc1
InChIKey: IJWISWWNAZRDNL-RUZDIDTESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 484.56, ALogP 3.85, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: VMLGIOLTESMMRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 1.78, HBA 5, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UBIHNVAOHOPOGT-ALQZPTQWSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [I125I]AngII form AT1 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1060.22
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3C[C@H]4CNC[C@H]4C3)c2)CC1
InChIKey: CVYOSJCOGLYDCU-JOMIMTMJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.76, ALogP 4.95, HBA 6, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCC(CC)c1nc2cc(F)c(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: OTAAEQZYEFGHGG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.87, ALogP 5.78, HBA 4, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2ccccc2)CCC1(O)c1cccc(O)c1
InChIKey: ZZHZGTPZEPFTHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.5, ALogP 2.62, HBA 4, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: NURHOZUYAJHFTF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH using 3-PG as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.49, ALogP 2.87, HBA 6, HBD 2, PSA 120.94, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cccnc1
InChIKey: PMTJSWVYLYQGEU-ONEGZZNKSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 235.2, ALogP -0.52, HBA 4, HBD 3, PSA 108.39, QED 0.48
Compound (SMILES): CO/N=c1\ccn([C@]23C[C@H]2[C@@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: PGNXKCIKBOSKRG-WBAPNQQASA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Agonist activity at P2Y6R in mouse adipose tissue
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.24, ALogP -2.07, HBA 10, HBD 6, PSA 213.13, QED 0.2
Compound (SMILES): CCOC(=O)c1[nH]ncc1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: MHUFFDKMFLFDER-WZUFQYTHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 328.28, ALogP 1.99, HBA 6, HBD 2, PSA 127.22, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccnc1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: BEQJHOINFURTIW-FIKGOQFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 428.48, ALogP 2.53, HBA 4, HBD 2, PSA 88.32, QED 0.74
Compound (SMILES): CCCN(CCN1CCN(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: LRRBYETUNOFXFL-KYJUHHDHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 12.01 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.82, ALogP 4.55, HBA 6, HBD 2, PSA 53.42, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5c(c4)CCC5)n3)cc2)CC1
InChIKey: VAZJHDXJXKPRGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.43, ALogP 4.97, HBA 6, HBD 2, PSA 56.32, QED 0.54
Compound (SMILES): N[C@H]1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C1
InChIKey: KCEAPRCUFAFDQU-AWEZNQCLSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.36, ALogP 4.37, HBA 7, HBD 2, PSA 89.07, QED 0.46
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
InChIKey: DDDSGZFENQKDDY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): CCCCCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: SWRQKYUARNICSZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.45, ALogP 4.73, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CCc1ccc(-c2ccc(-n3cc(CNC(=O)C(=O)c4c[nH]c5ccccc45)nn3)cc2)cc1
InChIKey: JXDOWJBSORIEFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.51, ALogP 4.48, HBA 5, HBD 2, PSA 92.67, QED 0.28
Compound (SMILES): CC(C)(O)[C@H]1Cc2ccc3c(c2C1)O/C(=C\c1ccc(O)c(O)c1)C3=O
InChIKey: NEPHPQWXSNUHRX-WUQDTEKSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.39, ALogP 3.2, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: TVOFBUNUDWXBSZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.75, ALogP 2.73, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: NBXMQLLYPBSRSX-SEOGSUIDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1853.19
Compound (SMILES): CSc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(NCC(=O)/N=C/c3ccco3)c12
InChIKey: HZBQXGCHSPQWBZ-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.54, ALogP 2.59, HBA 10, HBD 1, PSA 132.34, QED 0.32
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(N)ncn2)cn1
InChIKey: AJFIZWAYRXZQCU-KRWDZBQOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 307.36, ALogP 1.91, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIKey: RKRMTEVRIGIXES-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.83, ALogP 5.5, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CC(C)n1cc(C(N)=O)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: BDEDFXSJTOMMGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.53, ALogP 2.45, HBA 10, HBD 2, PSA 150.68, QED 0.42
Compound (SMILES): C[C@@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: UEKLMEOMMDQNEQ-ZTFGCOKTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-SJKOYZFVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1
InChIKey: DRFQJTQSCKCDRF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 267.33, ALogP 2.99, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCCCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIKey: CJCHDCYRWKAWEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 492.58, ALogP 5.76, HBA 6, HBD 1, PSA 90.02, QED 0.26
Compound (SMILES): O=C1c2ccc(NCCNCCO)c(NCCNCCO)c2C(=O)c2c(O)ccc(O)c21
InChIKey: GAJGKWAQZCUDFX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RNA as substrate incubated for 3 mins under shaking condition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCNC(=O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: RIRRGFQDQGSWPP-GVGNIZHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.68, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(O)c4)nn32)CC1
InChIKey: VWYWHQKPHALPKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 487.56, ALogP 3.93, HBA 7, HBD 3, PSA 122.71, QED 0.45
Compound (SMILES): O=C1CCC2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1C2C1OC1C3=O
InChIKey: UBVHBTLDPUYTDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 350.33, ALogP 1.99, HBA 6, HBD 3, PSA 107.36, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: VEXYVQXUVGMNFW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.63, ALogP 4.94, HBA 9, HBD 1, PSA 96.37, QED 0.41
Compound (SMILES): COC(=O)c1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: CNPGTIJDQOBHOU-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B using kynuramine as substrate incubated for 30 mins by absorbance based assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(F)cc3Br)cc12
InChIKey: DNXHUCCMEKQNTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 535.43, ALogP 4.98, HBA 7, HBD 2, PSA 77.38, QED 0.34
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1
InChIKey: FQLZUPPGCDINMG-XSFFOXFNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.35, ALogP -2.2, HBA 7, HBD 4, PSA 174.17, QED 0.31
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1OC
InChIKey: RQDKMQLSRZDIQV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.5, ALogP 3.28, HBA 7, HBD 2, PSA 99.36, QED 0.48
Compound (SMILES): Cc1cnc2c(C(=O)N[C@@H](c3ccc(OC(F)(F)F)cc3)C(C)(C)O)cnn2c1
InChIKey: NPARLOLYJZFLKX-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.38, ALogP 3.18, HBA 6, HBD 2, PSA 88.75, QED 0.68
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC2(O)CCOCC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: RSZFVLCTKYYCEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.56, ALogP 2.88, HBA 6, HBD 2, PSA 79.62, QED 0.77
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2)CCC1(O)c1cccc(O)c1
InChIKey: VKEFHVLSPCSJQG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.48, ALogP 2.23, HBA 4, HBD 2, PSA 64.01, QED 0.85
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(Nc2ncnc3[nH]ncc23)C1
InChIKey: UDJPNUFHZPIBHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.33, ALogP 3.56, HBA 6, HBD 3, PSA 98.83, QED 0.57
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccnc3)n2)c1
InChIKey: SKOTWELDDAHLSD-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 432.57, ALogP 3.41, HBA 7, HBD 3, PSA 83.99, QED 0.45
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1C(=O)Nc1ccc2scnc2c1
InChIKey: WGQMHSUZVPFXPO-GUYCJALGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.55, ALogP 3.13, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCCCC
InChIKey: RVHMONRWTRSLMU-RIRPJZCXSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1342.18
Compound (SMILES): Cc1ccc(-c2ccncc2F)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1
InChIKey: CZHZBERNTKJCBU-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.49, ALogP 4.41, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): CCC(=O)Oc1ccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: QWWNEICKDPTLAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 466.58, ALogP 5.53, HBA 6, HBD 1, PSA 85.36, QED 0.29
Compound (SMILES): CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)/C(=N/c2cccc(F)c2)S1
InChIKey: BBFADOMAPZXJDB-XLNRJJMWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human LN-229 cells assessed as decrease in phosphorylation of AKT at Ser473 level incubated for 24 hrs by immunoblot assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.29, ALogP 5.79, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): c1ccc(-c2c(-c3cccs3)cn3c2CCC3)cc1
InChIKey: PRFLTDYOAMOLAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.38, ALogP 4.83, HBA 2, HBD 0, PSA 4.93, QED 0.63
Compound (SMILES): O=S(=O)(F)Oc1ccccc1S(=O)(=O)F
InChIKey: XQLQTQKACLQHOQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 258.22, ALogP 0.94, HBA 5, HBD 0, PSA 77.51, QED 0.75
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCN1CCOCC1
InChIKey: UALCBDFAIRGZSF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.47, ALogP 4.01, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(CCc3ccccc3)ncn2)c1
InChIKey: GPYYVROSRFOVTG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.84, ALogP 4.23, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CSc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: DCCWOUMTBFRHCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.45, ALogP 5.49, HBA 2, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): O=C(CCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1)NO
InChIKey: PEOXTHJUTFUTCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 32760 nM (pChEMBL 4.489999771118164)
Descriptors: MW 361.49, ALogP 2.47, HBA 4, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: BVKAOZUVJIRFNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.44, ALogP 4.11, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): CCn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: XXJJSELFZGUOJT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.25, ALogP 2.22, HBA 8, HBD 1, PSA 118.47, QED 0.52
Compound (SMILES): COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: SSKRLXLHQCKGKE-NZTYDEPOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 439.98, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): N=c1c2c(ncn1-c1ccccc1)Oc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1
InChIKey: WPBQNKZVDYIKSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX-2 by Cayman colorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.9, ALogP 4.04, HBA 6, HBD 3, PSA 99.55, QED 0.36
Compound (SMILES): Cc1cccc(-c2oc(C)nc2C(=O)Cc2cnn(Cc3nc(C(C)(F)F)co3)n2)c1
InChIKey: XLPRMORZRATONW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 60 mins by FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.41, ALogP 4.12, HBA 8, HBD 0, PSA 99.84, QED 0.41
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC(CO)CO)c12
InChIKey: GJDHCQVTACKVML-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): O=C(CCl)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIKey: CXRHMHAKZPJNKS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase RNF114 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y508
Assay: Inhibition of RNF114 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.57, ALogP 5.13, HBA 2, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1ccccc1F)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: XRKRFXUUNBJACS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 507.49, ALogP 6.4, HBA 4, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): NCCOc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: JSTNGLYSRYVJRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.42, ALogP 3.21, HBA 5, HBD 3, PSA 105.92, QED 0.48
Compound (SMILES): CN(C)c1nc2ccc(O)cc2s1
InChIKey: PTSXJPLARKXKFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of mutant HTT (unknown origin) mediated HD exon 1 protein aggregation
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 194.26, ALogP 2.07, HBA 4, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): CCC(c1cccc(NC(=O)CCCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIKey: BACQZJBMZDCNMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.56, ALogP 5.28, HBA 6, HBD 3, PSA 117.87, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OPZFUJLNUFOANT-HXXRYREZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of Fatty acid synthase in chicken liver using [3H]-acetyl CoA as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins in presence of NADPH by scintillation counting analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 949.31, ALogP 7.61, HBA 15, HBD 7, PSA 231.13, QED 0.02
Compound (SMILES): O=C(c1ccccc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2cccs2)cs1
InChIKey: TZWDMFVVLHCGQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 5936 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.03, ALogP 5.59, HBA 6, HBD 2, PSA 99.6, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@@H](CO)CC(C)C)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QPMGWKYXVMQQCM-CQSZACIVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) incubated for 20 mins
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.55, ALogP 1.82, HBA 9, HBD 2, PSA 132.12, QED 0.51
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccccc4C(F)(F)F)CC3)nc12
InChIKey: WXCCNKZZBYQXNA-IPZCTEOASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.33, ALogP 7.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: WGJULUODXUVWJZ-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.45, ALogP 3.63, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: LFJIWQUIOAQHSF-IJLXDYNCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 510.45, ALogP -0.85, HBA 13, HBD 7, PSA 212.67, QED 0.17
Compound (SMILES): C[C@]12CCC(=O)C=C1C(=O)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VJQNCIKWCGUMKT-JBOBNNORSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.4, ALogP 2.24, HBA 4, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)c1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SABQDASAXNMNEJ-VKKPCDSNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 788.95, ALogP 1.75, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCc3ccc(OCCCCCC(=O)NO)cc3)n2)cc1
InChIKey: SMSJBIDKIQNFIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.54, ALogP 4.16, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): FC(F)(F)c1ccnc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: YRFFLBFMYIZEMA-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.24, ALogP 2.42, HBA 6, HBD 2, PSA 92.27, QED 0.77
Compound (SMILES): COc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(C)cc3)cc2c1
InChIKey: FJDXHNZKIIFDOG-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 37.07 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIKey: RLHONBOIUHNTIZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL by fluorometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 456.53, ALogP 3.21, HBA 6, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: RBXRNYWJBSBHDG-UVGSMQMLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human VHL by isothermal calorimetric assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1165.44
Compound (SMILES): Cn1c2c(c3ccccc31)CC[N+](c1ccc(I)cc1)=C2
InChIKey: GPJAPXFGINNPKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.24, ALogP 4.1, HBA 1, HBD 0, PSA 7.94, QED 0.44
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1C(=O)Nc1ccc2scnc2c1
InChIKey: WGQMHSUZVPFXPO-DYVFJYSZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.55, ALogP 3.13, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.44
Compound (SMILES): O=C(/C=C/c1ccccc1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: PHDSCFXREHSHAM-IZZDOVSWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET analysis
Measurement: IC50 = 46280 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.33, ALogP 4.09, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2nc(Cl)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: SGYGMPMWHYRSEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.77, ALogP 4.17, HBA 7, HBD 2, PSA 118.86, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)NO)cc3)nn2)cc1
InChIKey: FPRZOPYGOUMBED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 506.59, ALogP 2.4, HBA 8, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(OC)CC1
InChIKey: PZPSQMBSUJEGDG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.76, ALogP 4.83, HBA 9, HBD 1, PSA 115.81, QED 0.22
Compound (SMILES): O=C(CCCCCC(=O)N(Cc1ccc(Br)s1)c1ccc(OCCN2CCOCC2)cc1)NO
InChIKey: JEMNZPZBYORGTE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 554.51, ALogP 4.21, HBA 7, HBD 2, PSA 91.34, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccc(Cl)cc3c1=O)n2-c1ccccc1
InChIKey: UXCWAAKUKNXUNL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.89, ALogP 5.88, HBA 4, HBD 0, PSA 48.03, QED 0.37
Compound (SMILES): NCC(c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: XFQSGUURGVJNCH-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.46, ALogP 3.51, HBA 4, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): CCC#CCOc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIKey: HXWSPKABIMFHCS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.44, ALogP 5.04, HBA 4, HBD 1, PSA 55.49, QED 0.48
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: PTPPMFQIIPBSRV-XBJMDHIQSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 587.72, ALogP 2.41, HBA 7, HBD 4, PSA 140.73, QED 0.36
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(NC)c3)nc2O)n1
InChIKey: MRYJFNXETUCAMU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 302.36, ALogP 2.23, HBA 8, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): CC(C)OP(=O)(OC(C)C)[C@@H](Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
InChIKey: WFFBMZUGZASPFE-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells incubated for 24 hrs by HTS assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 567.38, ALogP 9.15, HBA 4, HBD 0, PSA 35.53, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3C(F)(F)F)n2)cc1Cl
InChIKey: VGMVFQLITBYADD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.89, ALogP 4.88, HBA 7, HBD 2, PSA 106.26, QED 0.5