lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KEKGLXKWMYJTES-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1134.43
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: FRSYGQRFJKOPGN-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.57, ALogP 3.5, HBA 8, HBD 3, PSA 105.4, QED 0.46
Compound (SMILES): CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCF)nc2s1
InChIKey: HLYYVFXMGAFHAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2MesADP from human P2Y12 in HEK cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.43, ALogP 3.62, HBA 8, HBD 0, PSA 68.96, QED 0.56
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cc(F)cc(C#N)c4)cc3)c2=O)n[nH]c1=O
InChIKey: HSRPWXHDUSTTBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccc(F)cc2F)C1
InChIKey: WVAWAYNPIFSKOY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.48, ALogP 3.41, HBA 5, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: LDDUQMRGLDFGEB-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 514.45, ALogP 6.46, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): NC(=O)Cc1cc(O)ccc1Oc1ccccc1Cl
InChIKey: BNDYJZFMNUWZRJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.71, ALogP 2.87, HBA 3, HBD 2, PSA 72.55, QED 0.9
Compound (SMILES): Cc1cccc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: SGOHDXJRSVZVBK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.45, ALogP 4.27, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCCO3
InChIKey: OIKQPRJPUOQFOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 467.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.41, ALogP 3.1, HBA 6, HBD 1, PSA 55.85, QED 0.79
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC(C)C)nc3ccccc32)cc1
InChIKey: PSKZTPNIMYJTDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 561.75, ALogP 7.12, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): Cn1ncc(-c2cc([C@@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RXOUGZIIVASWRH-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 482.57, ALogP 4.39, HBA 8, HBD 2, PSA 122.61, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1O
InChIKey: SHQCGTRUWZKEAG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 72.28 nM (pChEMBL 7.139999866485596)
Descriptors: MW 485.44, ALogP 2.1, HBA 6, HBD 3, PSA 136.9, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(F)(F)F)nc3)nc(C(=O)NN)n2)cc1
InChIKey: XJRXNMRXHVGACF-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.34, ALogP 2.84, HBA 6, HBD 2, PSA 103.02, QED 0.4
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCOCC4)c(O)c3)ccc21
InChIKey: GMGHYXPXMAUZFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.5, ALogP 4.21, HBA 6, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5CCCCC5)nc34)cn2)CCN1
InChIKey: XJPVPPZYJPYKDT-CQSZACIVSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.48, ALogP 2.2, HBA 7, HBD 2, PSA 85.86, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: ZSUPDNGRHRHWEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.56, ALogP 6.74, HBA 5, HBD 1, PSA 79.94, QED 0.37
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: UHOTUSHGWTWEAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.52, ALogP 4.39, HBA 4, HBD 0, PSA 28.07, QED 0.73
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)C(O)CC2)c1ccccc1
InChIKey: LSXBROCQFYMFPJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 2.54, HBA 4, HBD 1, PSA 58.36, QED 0.93
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NNCC)cc1)C(=O)c1ccccc1
InChIKey: YUFUQGVGQVLYSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.47, ALogP 3.38, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2)c1
InChIKey: XGLXQYSUNAPXDT-HJEOPMBSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: OZVXGPJLSRNTCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.45, ALogP 2.98, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnc4ncsc34)n[nH]2)C1
InChIKey: QJPCSXJZJDSYHW-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.44, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCCOCC3=O)nc1-2
InChIKey: YTXLCLLIAGABDC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 411.46, ALogP 1.15, HBA 7, HBD 1, PSA 102.92, QED 0.81
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: KXDBXDJUCWCPPK-IROMEWDXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 598.72, ALogP 4.73, HBA 6, HBD 1, PSA 95.6, QED 0.34
Compound (SMILES): CCc1cc(N2CCOCC2)c2cc1Nc1ncc(Cl)c(n1)-c1cn(S(=O)(=O)CC)c3cc(ccc13)OCCCCCCO2
InChIKey: NAGBHQBJWXBUED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 640.21, ALogP 6.42, HBA 10, HBD 1, PSA 107.81, QED 0.27
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21
InChIKey: UXHPZLOQKVBQFU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in rat heart microsomes incubated for 15 mins by scintillation method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.43, ALogP 2.58, HBA 6, HBD 0, PSA 72.5, QED 0.54
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: ZPZNPEATKLIUKY-SFHKMCQHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity against ACKR3 (unknown origin) assessed as induction of beta-arrestin 2 recruitment
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1080.42
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PRXXXHCKGRNFLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 611.7, ALogP 4.84, HBA 11, HBD 3, PSA 135.89, QED 0.12
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21
InChIKey: FBDHUCLNFFDHTL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.99, ALogP 3.68, HBA 7, HBD 2, PSA 93.42, QED 0.37
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-OKFCBPFISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): CC(C)CCCC(C)CC1SCC(=O)N1Cc1ccccc1
InChIKey: SCRGJMYZQKORED-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.51, ALogP 4.94, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YWGUOCXWIROKHI-XNRPTCFGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.28, ALogP -0.85, HBA 7, HBD 4, PSA 142.16, QED 0.42
Compound (SMILES): CC1(N)CCN(c2nn3c(-c4cccc5c4OCC5)cnc3s2)CC1
InChIKey: VDMDKCNZSDBSKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.47, ALogP 2.71, HBA 7, HBD 1, PSA 68.68, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ICSXEIGDNSDUPH-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.53, ALogP 3.18, HBA 9, HBD 0, PSA 89.27, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CN(C2CCc3cccc(F)c32)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: REVJNSVNICWODC-DEWJTGPOSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST-tagged EED (unknown origin) assessed as inhibition constant incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 486.66, ALogP 2.92, HBA 5, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: WMCQTFNRVRZVSG-MLPLAHBKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 930.12, ALogP 6.59, HBA 15, HBD 3, PSA 206.11, QED 0.07
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=S)o2)ccc1F)c1ccc(OCc2ccccc2)cc1
InChIKey: XXKRVLCFGVHAAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.45, ALogP 5.37, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Cc1nc2ccc(-c3ccnc4[nH]c(C5CCN(CC(=O)N(C)C)CC5)cc34)cc2n1C(C)C
InChIKey: AHFARWUGWOGTLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.61, ALogP 4.74, HBA 5, HBD 1, PSA 70.05, QED 0.47
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cscn2)CC1
InChIKey: LULODKRMXMSYDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.55, ALogP 2.24, HBA 7, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): NNC(=O)c1nc(NCC2CC2)cc(-c2ccccc2)n1
InChIKey: TUYPLDVNGMTIII-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.34, ALogP 1.57, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIKey: USMGBVAZFLNTGC-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 554.63, ALogP 5.38, HBA 7, HBD 2, PSA 116.76, QED 0.31
Compound (SMILES): O=C(C1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BPTBUHZVIHZHRV-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 466.59, ALogP 3.96, HBA 6, HBD 0, PSA 56.98, QED 0.46
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(CC(=O)N(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: PZHFIIDHSWYJHA-NXHLMBQGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 684.3, ALogP 5.09, HBA 7, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(Cc3n[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1
InChIKey: XULKZPGDZLIWCZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.48, ALogP 4.69, HBA 6, HBD 1, PSA 85.81, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C(C)/C=C/C(=O)NO)C[C@H](O)C[C@@H]1O
InChIKey: OFWQXSCZLUBYBG-PUMKAZRDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluorescent tracer from VDR (unknown origin) by fluorescence polarisation competition assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.61, ALogP 4.77, HBA 4, HBD 4, PSA 89.79, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCC2)c1ccc(C(=O)O)cc1
InChIKey: UFWXTNXFYIFXLF-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.54, ALogP 5.35, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Clc1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: ZBAAGPPMCVKTFM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 308.57, ALogP 3.81, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ncc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: KSCIJOSJVCUQMX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.27, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CC3CCC2CC3)CC1
InChIKey: LJRHXEMIZSJREY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.53, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N(CCCC(=O)NCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: JYDNXTLQCHTASP-QTEAWJPNSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 710.03, ALogP 3.36, HBA 8, HBD 4, PSA 159.65, QED 0.18
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1C(F)(F)F
InChIKey: BJDKFWRHGDPQTH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.26, ALogP 6.69, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): FC(F)(F)c1nccc(N2CCC(CNc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: ZJDFATZDGUFFTP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.81, ALogP 2.92, HBA 8, HBD 1, PSA 84.13, QED 0.7
Compound (SMILES): O=C(O)/C=C(\C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: YOJLSHOYHCYZMG-PPCFQUJOSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 324.33, ALogP -0.61, HBA 6, HBD 5, PSA 127.45, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIKey: YEKCDSSOZSYYJW-FIBGUPNXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.27, ALogP 5.07, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COc1cccc(CN2CCOc3ccc(-c4cnc5[nH]ccc5c4)cc3C2=O)c1
InChIKey: BKEYFTJVUGHNAB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(-c3cncnc3)cc(O)c12
InChIKey: LKMAJHGDHWICID-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.32, ALogP 3.62, HBA 5, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(Cl)cccc3Cl)cc12
InChIKey: UTVDGZJQUNYXFZ-DKOBCWBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 669.56, ALogP 4.16, HBA 7, HBD 3, PSA 146.9, QED 0.27
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: JFIODQVJUOZGOV-DPIFWWNASA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 686.43, ALogP -1.93, HBA 20, HBD 6, PSA 318.65, QED 0.12
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCCF)c2=O)CC1
InChIKey: HPTSDTJJBUHNCS-RUCARUNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.5, ALogP 4.71, HBA 5, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: GSJMOWWRDXBJNA-QVKFSNMJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1347.68
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AJYWAQNMQLIZQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 28810 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.02, ALogP 3.54, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NC(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: IAVZRRQYYCCWBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 602.63, ALogP 7.12, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(Cl)c(Cl)c3)ccc12
InChIKey: PFDKVPXBFOSSBP-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine PLA2G1B
Measurement: IC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 329.19, ALogP 4.75, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-RTBURBONSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCC(=O)NO)n2)o1
InChIKey: OUWGVHNEPISDJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 573.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.46, ALogP 2.47, HBA 10, HBD 3, PSA 154.21, QED 0.2
Compound (SMILES): Cc1cnccc1-c1[nH]c2ccc(C3CCNCC3)cc2c1C(C)C
InChIKey: YSFYNIYROSTAMV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ONMHKRUPIQFGLQ-WLSFMUJOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 770.93, ALogP 2.33, HBA 8, HBD 6, PSA 209.26, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MPOBSHNWEIVNQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.34, ALogP 4.28, HBA 5, HBD 2, PSA 96.74, QED 0.43
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nnc(-c3ccccc3)s2)cc1)NO
InChIKey: NXYRQQOKODFMOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.5, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C(C)(C)O)cnc21
InChIKey: QHCDMISXSDBVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.4, ALogP 1.65, HBA 7, HBD 4, PSA 140.28, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: DNHPSTANIRLJAO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 312.37, ALogP 0.76, HBA 5, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCS(=O)(=O)CC1)C2
InChIKey: DDRXKTPRVSLWJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.56, ALogP 3.47, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccco6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZVEYHVPOSVKJOI-INLCHHDGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 739.49, ALogP -0.48, HBA 20, HBD 7, PSA 329.9, QED 0.11
Compound (SMILES): [11CH3]Oc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
InChIKey: DWSQAAMUNCFYTG-BJUDXGSMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Activation of human P2Y12R
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.83, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)c2)o1
InChIKey: UTQQHFAKUWFGCW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.53, ALogP 3.86, HBA 9, HBD 3, PSA 141.32, QED 0.17
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: IQTJXOXWFRJRQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.28, ALogP 2.94, HBA 5, HBD 3, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)cnc1=O
InChIKey: HDEAHEWUERAEEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.53, ALogP 2.64, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-IWEFOYFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Irreversible inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate assessed as inhibition constant incubated for 60 mins by multimode plate reader analysis
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3cccc(C(F)(F)F)n3)c2)CC1
InChIKey: NDLOIUZOAJYRGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CC1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIKey: RWKREBASWIVRFR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 412.47, ALogP 4.23, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCNCC1
InChIKey: XJXYHRAOHYWWBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.41, ALogP 2.23, HBA 6, HBD 1, PSA 76.58, QED 0.75
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(OC)OC[C@H](NC(C)=O)C(=O)O)c1
InChIKey: SHGUBWXTPCWXQJ-CTUGRKDQSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 616.69, ALogP 4.38, HBA 9, HBD 4, PSA 169.72, QED 0.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)Nc2nc3ccc(O)cc3s2)cc1
InChIKey: HCNOPAFXBMHAAV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A in human HeLa cells transiently expressing GFP-SF3B1 fusion protein assessed as reduction in SF3B1 phosphorylation incubated for 24 hrs by immunoblot analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.48, ALogP 4.83, HBA 5, HBD 4, PSA 103.35, QED 0.37
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(C(F)(F)F)c4)nn3)cc2)C1
InChIKey: BEGOJMQKNSRAJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 474.48, ALogP 4.35, HBA 7, HBD 0, PSA 69.48, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCS(=O)(=O)CC2)CC1
InChIKey: WWRGYSJZOYOGMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 809.5, ALogP 6.99, HBA 12, HBD 2, PSA 150.9, QED 0.19
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: UFAGXNKZKGGREZ-DAMQFFQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of endogenous HMGCR in CHO-7 cells assessed as decrease in protein level incubated for 16 hrs in sterol-depleted medium by immunoblot analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.77, ALogP 6.05, HBA 5, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: PNJAZXJXBGGURX-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.66, ALogP 4.72, HBA 7, HBD 2, PSA 90.7, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SOCFFXKMHZRIIW-QCHNSQRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 543.75, ALogP 6.17, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1
InChIKey: UJZDIKVQFMCLBE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.34, ALogP 4.37, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: PXWZEKDNBWCLMD-NYFMKLKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 772.77, ALogP 6.7, HBA 9, HBD 2, PSA 132.74, QED 0.15
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc12
InChIKey: MMKNYXIJEGNESI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.45, ALogP 3.79, HBA 7, HBD 3, PSA 135.05, QED 0.33
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: ZCICKEKDYPJZJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.53, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): C#CCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UIRBMWHKSRMGRX-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 985.28, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.04