lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 expressed in baculovirus infected Sf9 insect cells using fluorogenic substrate measured after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING KO human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCc2c[nH]cn2)n1
InChIKey: NMRIOJHLVFZPJQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of NanoLuc-fused LRRK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.54, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 409.35 nM (pChEMBL 6.389999866485596)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(NC(=O)N4CCCC4)c3)n2)cc1
InChIKey: HMJLKNDKEHFXHG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 3.11, HBA 7, HBD 4, PSA 142.34, QED 0.42
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to human PIK4CB (M1/M828) WT expressed in mammalian system assessed as dissociation constant measured at 1 uM by DiscoveRx KINOMEscan assay
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPUPLLZBHXWNJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): Cn1cc2c(-c3c(-c4ccc(F)cn4)nn4c3COC(C)(C)C4)ccnc2n1
InChIKey: MNCAUYFDXJSKPL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.41, ALogP 3.34, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LNBCGLZYLJMGKP-LUDZCAPTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A
Measurement: EC50 = 30.11 nM (pChEMBL 7.519999980926514)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: YCFFONJEHNSECY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 2, PSA 89.78, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC N1 (unknown origin) by Z-lyte assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@@H](C)N1
InChIKey: LWPPVRZWNRKLJH-OAGGEKHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-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 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed as arrestin-3 recruitment preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: RSQNWFQGKRBBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A cells in prescence of NECA by NanoBRET competitive binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1197.49
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KZEKPERUEWEVSS-QOEXFKEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT expressed in HEK cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 827.83, ALogP 5.28, HBA 7, HBD 5, PSA 174.17, QED 0.12
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-YTAGXALCSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1152.32
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of MAPK8 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic substrate measured after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING in THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 WT expressed in human PBMCs measured by KiNativ profiling analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPUPLLZBHXWNJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human BRD2 measured by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LNBCGLZYLJMGKP-LUDZCAPTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRB2
Measurement: EC50 = 9380.02 nM (pChEMBL 5.03000020980835)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of MAPK8 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2 (unknown origin) by Z-lyte assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assessed as GalphaoA activation preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-YTAGXALCSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1152.32
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of MAPK11 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using fluorogenic substrate measured after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW264.7 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 2960.61 nM (pChEMBL 5.53000020980835)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of MAP3K1 expressed in human PBMCs measured by KiNativ profiling analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPUPLLZBHXWNJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human BRD3 measured by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of MRP4 (unknown origin)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of MAPK11 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin) by Z-lyte assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK14 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human N-terminal FLAG tagged HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic substrate measured after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of LRRK2-WT-pSER935 in C57BL/6 mouse brain at 10 to 150 mg/kg and measured after 1 hrs by western blotting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK14 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK autophosphorylation at T686 residue in human CAL-51 cells measured after 1 hr by Western blot analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3395 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 3130.83 nM (pChEMBL 5.5)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of LRRK2-WT in C57BL/6 mouse brain at 10 to 150 mg/kg and measured after 1 hrs by western blotting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Time dependent inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of NTRK2 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of NTRK2 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 366.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Induction of CYP3A4 in human hepatocytes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 1.163 nM (pChEMBL 8.930000305175781)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Induction of CYP2C9 in human hepatocytes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to human CLK1 assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 41.81 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human GSK-3beta assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 935.91 nM (pChEMBL 6.03000020980835)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEK4 (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Inhibition of YSK4 (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK1 (unknown origin) at 1 uM by kinome scan method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of RSK3 (unknown origin) in human CAL-27 cells measured after 6 hrs by select screen kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) at 1 uM by kinomescan method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) at 1 uM by kinomescan method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Negative allosteric modulation activity at human GABAA alpha3beta3gamma2 stably expressed in HEK cells by whole cell patch clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48