lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc(OCC34CCC(N)(CC3)CC4)c(F)c2)c2cnc(N)nc21
InChIKey: JGBLHVKRSBVZJG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.47, ALogP 3.18, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CCNc1ccc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O
InChIKey: DZLGMNWIHGPMMA-NRFANRHFSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 465.62, ALogP 4.4, HBA 7, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: DPTUYMLPAOZQHW-KVQFHVITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 529.79, ALogP 1.77, HBA 10, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccccc1
InChIKey: HUUWWKPFINIFRA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 737.34, ALogP 8.73, HBA 7, HBD 2, PSA 112.92, QED 0.12
Compound (SMILES): COc1cc(NC(c2ccc(CN3CCNCC3)cc2)c2cccc(Cl)c2)c2ncccc2c1
InChIKey: VPDSUFBKDKQXKL-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 473.02, ALogP 5.5, HBA 5, HBD 2, PSA 49.42, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CS[C@@H](C(N)=O)c2ccccc2)cc1
InChIKey: YLDWUEXMDRZLFO-QGZVFWFLSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.47, ALogP 4.44, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): CC(C)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
InChIKey: PARZINLYGGHVQY-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.28, ALogP 1.81, HBA 5, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1ccc(OC(CCNC)c3ccccc3)cc1)C2=O
InChIKey: GYNKWEIZOXVXQN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2C(=O)O)cc1)c1ccccc1
InChIKey: ZTZUFUYSTRZJEM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.92, ALogP 6.43, HBA 2, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): COCC(CC(=O)O)c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1
InChIKey: NHVYNKLBOMNHTO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 617.79, ALogP 6.59, HBA 7, HBD 1, PSA 101.43, QED 0.23
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2c(C3CC3)n[nH]c2n1
InChIKey: MQCBHEFNYPSTRA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 403.53, ALogP 4.03, HBA 4, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(C)c3)cc2)[C@H]1NC(C)=O
InChIKey: GJQLCULWPRYHOY-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.63, ALogP 4.53, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): C[S+]([O-])c1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: JOYJKWVPSWKOPK-LGHQJEIQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.51, ALogP 1.96, HBA 6, HBD 1, PSA 109.15, QED 0.67
Compound (SMILES): CC1(C)CCNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1
InChIKey: KXUFXCKELUACPZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.51, ALogP 6.65, HBA 7, HBD 2, PSA 84.85, QED 0.33
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C)n(-c2ccc(F)c(Cl)c2Cl)c1=O
InChIKey: CGPFRFGMVKUJHR-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.41, ALogP 5.14, HBA 5, HBD 1, PSA 64.15, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(F)F
InChIKey: OJKYTGFSKOZBPT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.37, ALogP 7.09, HBA 1, HBD 0, PSA 12.89, QED 0.35
Compound (SMILES): Cc1ccc(-c2cnc(N3CC[C@@H]4NCC[C@@H]4C3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: ANPYWBRCPZBYMQ-GGAORHGYSA-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 cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.51, ALogP 4.18, HBA 5, HBD 1, PSA 64.84, QED 0.72
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5noc(=O)[nH]5)CC4)ccc3n2C)c1
InChIKey: TUFQHDAXEXCQEW-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 4.25, HBA 6, HBD 1, PSA 85.94, QED 0.52
Compound (SMILES): CN1CC(c2ccccc2Br)CC1=O
InChIKey: QJJXELUHHSEAGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 321000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 254.13, ALogP 2.39, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccccc2F)=N\O)c2nonc12
InChIKey: WAEMHMGPVWQAPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 331.26, ALogP 2.71, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): N#Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ZWYYINYQGNXKPK-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.49, ALogP 2.8, HBA 7, HBD 1, PSA 109.88, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2cccnn2c1=O
InChIKey: RPIYUQLWNDBMLG-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1Cl)c1cccc(F)c1
InChIKey: MKVTZVWJCGSAHV-VURMDHGXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2157 nM (pChEMBL 5.670000076293945)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Oc2cc(Cl)cc(Cl)c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SDDLOJUGCRYJHK-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.56, ALogP 7.7, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: QEAYMKBYHHWTJZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.34, ALogP 3.59, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): Cc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cc1
InChIKey: YQMZHBNKYYDQAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.49, ALogP 4.29, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIKey: KOESHVZEHKMOIK-UXKPLKHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.42, ALogP 3.83, HBA 4, HBD 2, PSA 72.94, QED 0.53
Compound (SMILES): COC(=O)/C=C/[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZEQMPEGRCHPYBS-FOYOXVMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.54, ALogP 4.48, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(Cl)c(Cl)c1
InChIKey: ZLKYWAAELANRRF-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.26, ALogP 1.81, HBA 5, HBD 4, PSA 120.85, QED 0.56
Compound (SMILES): COc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: HXZMGBTZMHWXTB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.72, ALogP 7.33, HBA 4, HBD 1, PSA 59, QED 0.33
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCc4ccc(C#N)cc4)cc2)CCC3)cc2sccc21
InChIKey: CFHXASCJJCNMOQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.67, ALogP 6.9, HBA 6, HBD 1, PSA 70.29, QED 0.25
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2CO)n1
InChIKey: WOKXSCIJOSJVAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.81, ALogP 2.53, HBA 7, HBD 2, PSA 97.34, QED 0.56
Compound (SMILES): CC(=O)Nc1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QCMGBDSRPLGPDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7812.7 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.87, ALogP 3.28, HBA 5, HBD 2, PSA 117.98, QED 0.68
Compound (SMILES): CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CTGGMMCEEZIRNJ-YHTAWZPWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1199.44
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CVURPPPXUOQWMH-FSXZJOHSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1169.41
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)C3CCCCC3)cc21
InChIKey: IPCFHSQPPLWJHU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 334.44, ALogP 3.51, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4c[nH]nn4)cc3)oc12
InChIKey: XRSFZRQSHCURRA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 429.43, ALogP 4.42, HBA 7, HBD 1, PSA 99.47, QED 0.41
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(Cl)c1)c1ccc2ccccc2c1
InChIKey: LPXFEDNRALTDRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 404.94, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Nc1ncc(-c2nc(N3CCC(O)CC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: MICDBFQXDUFEPP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 455.52, ALogP 1.28, HBA 11, HBD 4, PSA 168.2, QED 0.21
Compound (SMILES): N[C@@H](C(=O)Nc1ccc2c(c1)OCc1cnccc1-2)c1ccccc1
InChIKey: CGXOKVWAHQLXGW-LJQANCHMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.38, ALogP 3.28, HBA 4, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: LMQWPNPZLIZMFW-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 628.65, ALogP 3.08, HBA 6, HBD 5, PSA 145.86, QED 0.13
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccc5[nH]c(=O)[nH]c5c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: RUANHWLUIKNNTR-QDLLFRBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.07, ALogP 5.22, HBA 5, HBD 3, PSA 96.59, QED 0.32
Compound (SMILES): O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(F)c1
InChIKey: RWMVBVZFQLBOPF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.44, ALogP 4.69, HBA 4, HBD 2, PSA 84.08, QED 0.29
Compound (SMILES): C[C@H](NC(=O)C1(CC(=O)O)Cc2ccccc2C1)c1cc2ccccc2o1
InChIKey: BEFQVBYUSFLDRN-AWEZNQCLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.87, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)nc1SC1CCCC1
InChIKey: WFVRDZOGZFDPMV-BBJYQZNCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.66, ALogP 3.55, HBA 6, HBD 3, PSA 102.76, QED 0.55
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccccc3Cl)ccc12
InChIKey: BYLHQRZMZFKBBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.73, ALogP 3.24, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: YEFPPSMRDAFXFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.73, ALogP 5.78, HBA 8, HBD 2, PSA 106.95, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N(CC(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: QBWHUOPCNAPUTF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 585.75, ALogP 6.66, HBA 6, HBD 1, PSA 92.2, QED 0.24
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: MUHWRSWKWURVPP-ROUUACIJSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 481.58, ALogP 3.87, HBA 11, HBD 3, PSA 119.24, QED 0.34
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: PQOGPNUZXPYUHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 874.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 689.71, ALogP 1.28, HBA 12, HBD 4, PSA 215.09, QED 0.15
Compound (SMILES): CC(=O)Nc1ncc(CN2CC[C@]3(C[C@H](Oc4cc(C)nc(C)c4)CO3)C2)s1
InChIKey: XATWVFLWANERHD-PXNSSMCTSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.52, ALogP 2.93, HBA 7, HBD 1, PSA 76.58, QED 0.83
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C
InChIKey: CSMQUILOGPIVIK-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.49, ALogP 4.9, HBA 4, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMDPZUSARWMGBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 617.67, ALogP 4.7, HBA 12, HBD 3, PSA 179.8, QED 0.14
Compound (SMILES): Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(C)c1
InChIKey: MLVHTBDRDLYOFI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 267.29, ALogP 3.75, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: SSKKTEYBWOVEET-REKAHOPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 543.67, ALogP 2.4, HBA 8, HBD 2, PSA 115.73, QED 0.59
Compound (SMILES): CCOC(=O)CCNc1c2ccccc2nc2ccccc12
InChIKey: PSAOBSWFKSKRET-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.35, ALogP 3.75, HBA 4, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): COc1ccc(Oc2ccc(/C=C3\SC(=O)N(c4ccc(OCCCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: HLHPUWZZYKQOTP-QLTSDVKISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 587.74, ALogP 6.52, HBA 8, HBD 0, PSA 71.55, QED 0.18
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2cc(Cl)ccc2Cl)cc1
InChIKey: VZULKSPPXWNOOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.32, ALogP 5.61, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(CCC(=O)O)nn2)cc1
InChIKey: IVWDHXFZSVWFRH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 273.34, ALogP 2.72, HBA 4, HBD 1, PSA 68.01, QED 0.93
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: WPIFIJLNGKXLPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.43, ALogP 4.52, HBA 8, HBD 1, PSA 98.25, QED 0.28
Compound (SMILES): CSc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: RMTVKCNWUYPXRG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 6.16, HBA 7, HBD 1, PSA 77.52, QED 0.24
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CCCCC1
InChIKey: SXYGAMFZVLJUQD-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 302.33, ALogP 1.58, HBA 5, HBD 2, PSA 100.73, QED 0.9
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIKey: NYIVQYRLZKFCMF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEK4 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LCVNQDHCLQFSOV-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 4.04, HBA 5, HBD 2, PSA 107.02, QED 0.28
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC1
InChIKey: KWEPNMOOHUNVKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WDPVHZMWFPMLEG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 807.39, ALogP 8.55, HBA 9, HBD 0, PSA 113.8, QED 0.16
Compound (SMILES): Cc1cc(F)c2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: CYILWGKYOXDMND-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.32, ALogP 3.56, HBA 2, HBD 2, PSA 64.78, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc(N2CCN(C)CC2)n1
InChIKey: ATJIKIOHBGHJFL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 8925 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.54, ALogP 3.34, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: ADUJCIPBWYSFQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 650.75, ALogP 5.93, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): CN(CCc1ccccn1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: ZZEJMVASDBGANI-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 396.5, ALogP 1.53, HBA 7, HBD 1, PSA 83.48, QED 0.72
Compound (SMILES): COc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: OPIUAKNZYGCHQE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.86, ALogP 5.24, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)s1
InChIKey: AOMYEUVOFIVOFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 617.59, ALogP 6.09, HBA 11, HBD 2, PSA 145.54, QED 0.19
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: JDQVGEOUKHGYPV-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 601.79, ALogP 5.4, HBA 5, HBD 0, PSA 87.65, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(C(=O)c4ccccc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: XNNSWEPZDDQQIH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.47, ALogP 3.43, HBA 7, HBD 2, PSA 148.47, QED 0.23
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1
InChIKey: OCIHMTSJSNPXID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.64, ALogP 4.2, HBA 7, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): O=[N+]([O-])CC(c1c(Cl)cccc1Cl)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: KJAQJGGARCJVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.29, ALogP 6.55, HBA 2, HBD 1, PSA 58.93, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3CC3)nc12
InChIKey: NGEYFNPXMVFDKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.21, QED 0.74
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC[C@@H]4CCNC4)cc2)CCC3)cc2sccc21
InChIKey: CVJFCHJDIDTEAT-OAQYLSRUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 80.35 nM (pChEMBL 7.090000152587891)
Descriptors: MW 500.67, ALogP 5.43, HBA 6, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: XSBYMHMXYDKTKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 438.6, ALogP 3.53, HBA 6, HBD 1, PSA 57.58, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1NC1CC1
InChIKey: OQZYXPQQYVKTSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.29, ALogP 3.54, HBA 6, HBD 2, PSA 68.3, QED 0.89
Compound (SMILES): O=C(c1cc(Cl)c(O)c(C(F)(F)F)c1)N1CS(=O)(=O)c2ccccc21
InChIKey: RZXBSMVVNURIFG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.75, ALogP 3.46, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2Cl)c2ncc(OC(F)F)nc2c1
InChIKey: RLGOYYDNXLYYNE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Inhibition of human PAR4 expressed in HEK293 cells assessed as Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-induced inhibition of calcium mobilization preincubated for 30 mins followed by Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly stimulation by FLIPR method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.17, ALogP 5.51, HBA 3, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: QTPYHNMCUYNBQI-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 652.64, ALogP 5.92, HBA 6, HBD 1, PSA 104.22, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNC[C@H]4F)n3)cc12
InChIKey: HTCIBTAIOFZTOM-CJNGLKHVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.36, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CCCC(=O)NCCc1ncnc2ccc(OC)cc12
InChIKey: LWLBCRXEQRDDQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.34, ALogP 2.1, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: YQSRHUJKRYNBHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.46, ALogP 4.94, HBA 4, HBD 3, PSA 82.28, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: GRCVKVNGAWQJFL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.43, ALogP 2.09, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): [Br-].c1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
InChIKey: IQEKMMLRZVXQMA-UHFFFAOYSA-M
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.44, ALogP 4.29, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(-c2cc(F)c(NS(=O)(=O)CC3(C(F)(F)F)CC3)c(F)c2)nc2cnc(N[C@H]3CC[C@H](N(C)C)CC3)nc21
InChIKey: VOCWTHWZZNIIJA-IYARVYRRSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 643.68, ALogP 5.08, HBA 9, HBD 2, PSA 122.11, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: VCFOMLFCGWFRGJ-XZSQRVCUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3483.16
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: ZFCCDRUCTUYXBL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 1.81, HBA 5, HBD 0, PSA 62.99, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(/C=N/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: NLHZKARFTJYDQQ-TURZUDJPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human Flag-tagged SphK2 transfected in HEK293 cells using d-erythro-sphingosine as substrate by [gamma32P]-ATP based assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.65, ALogP 5.66, HBA 5, HBD 2, PSA 104.7, QED 0.29
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)F)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: SZYBPUVTLHJOBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.85, ALogP 2.59, HBA 8, HBD 1, PSA 131.25, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: NOLCYPGBPCICKH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1030.6