lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N(C)C(C)=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WEMBXYLJGBGCSQ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.7, ALogP 3.9, HBA 8, HBD 2, PSA 124.6, QED 0.43
Compound (SMILES): N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: MSVSLPJGDPHDNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 583.55, ALogP 5.29, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): CSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: MOAJQWKFKCJUKP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 186.19, ALogP 0.19, HBA 4, HBD 2, PSA 83.05, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)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: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 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 1509.7
Compound (SMILES): OC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: HVELYDDHAUZMMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK3 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.8, ALogP 3.24, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
InChIKey: NLWYFXIKIPVWHJ-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to recombinant human PARP1 assessed as dissociation constant by SPR assay
Measurement: Kd = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.5, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): COc1cc(OC)c(Cl)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1Cl
InChIKey: CFRMTCSQKMAMNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.45, ALogP 5.78, HBA 7, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): Cc1nn(C2CCOC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: SRCPXFGLZXVTBM-PUODRLBUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1
InChIKey: IEUIFNRSXNCVOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 406.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 590.73, ALogP 6.16, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1cccc(Br)n1
InChIKey: IOUKAQLHORTKRT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.31, ALogP 3.2, HBA 8, HBD 2, PSA 117.76, QED 0.46
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1
InChIKey: LBYAQMWZIBBHTI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C
InChIKey: KROMNCNZWHBYKH-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: YKGQUBOYHDWACY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 325.41, ALogP 3.38, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
InChIKey: VXYRMCPXLZELMV-MRVPWCHISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 930.67, ALogP 4, HBA 24, HBD 2, PSA 299.82, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4cccc(Cl)c4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: DEZRBEYZZAERHP-SMJDGYGBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3656.7
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: IINDGRWDPJTIBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(O)CC3)n2)cn1
InChIKey: IMUVTTAWPZGUOG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 4356.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.35, ALogP 1.69, HBA 7, HBD 3, PSA 117.26, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
InChIKey: VWYWFCVBDDHXMR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 368.41, ALogP 2.88, HBA 3, HBD 4, PSA 86.02, QED 0.38
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: NJEJUEDROIGPNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 8069 nM (pChEMBL 5.090000152587891)
Descriptors: MW 451.01, ALogP 4.79, HBA 4, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GCSPLXQGOXYDRB-WOZUAGRISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 437.61, ALogP 2.84, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): COCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HPYSMRPYCUVINY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.38, ALogP 2, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: IKBBDCZZCOWFBY-MJSCZTCXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1239.56
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIKey: IKPUZLXOHJPCQN-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)C=C
InChIKey: YMJQMWVGCPIKBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 4.67, HBA 9, HBD 3, PSA 116.65, QED 0.22
Compound (SMILES): Cn1c(N)c(C#N)c2c(N)ncnc21
InChIKey: DRJKXSXZFHGLMP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 14381 nM (pChEMBL 4.840000152587891)
Descriptors: MW 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(C(F)(F)F)cc1
InChIKey: YQKJNAOFYRHUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.49, ALogP 4.71, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): CCC(=O)N(CC1(C2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GJDLVCLPWHWXGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.58, ALogP 5.55, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: AAWUTGDJUMVVMF-PWAHGHQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR receptor expressed in HTLA cells co-expressing TEV-fused-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by Tango assay
Measurement: EC50 = 8039 nM (pChEMBL 5.090000152587891)
Descriptors: MW 480.56, ALogP 4.05, HBA 8, HBD 1, PSA 93.73, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HHEGTWYVXJJAQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.53, ALogP 1.81, HBA 9, HBD 1, PSA 111.63, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: QWZUCMUBFGMZFO-BJHJDKERSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) in presence of 1200 uM ATP by HTS assay
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.46, ALogP 3.07, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-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 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3ccccc3[nH]2)ccc1OC
InChIKey: OMEJTIUQCWVECC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human N-terminal His-tagged ALOX15 expressed in Escherichia coli Rosetta2(DE3)pLysS using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.6, ALogP 5.59, HBA 5, HBD 3, PSA 109.52, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SKWYTVIKAZRKEB-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 47120 nM (pChEMBL 4.329999923706055)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: WTBCNABVOCLART-UMCMBGNQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 1.86, HBA 10, HBD 3, PSA 131.78, QED 0.41
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: VBTDHMQUNCGCSZ-SBLNNXNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by NMR analysis
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 405.54, ALogP 5.08, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: SIEFLMWMMGPMBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.58, ALogP 1.58, HBA 8, HBD 3, PSA 155.04, QED 0.41
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: PRYJQIVBGGDTIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 699.81, ALogP 3.96, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1O
InChIKey: PWBFOZFQIQJACN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.53, ALogP 3.49, HBA 4, HBD 1, PSA 47.02, QED 0.78
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UIIHHUSVZHYUAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.42, ALogP 3.08, HBA 6, HBD 1, PSA 86.35, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: QXZLTXBSPYSBKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): Cc1ccc(-c2cncc(/C=C/c3ccc(C(=O)NO)cc3)c2)c(F)c1
InChIKey: DCKYGRNENJYQPL-ONEGZZNKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1
InChIKey: LUXVBQYXNBNAIG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CYK2
Assay: Inhibition of mouse QPCT measured after 15 mins by fluorimetry
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 521.67, ALogP 3.5, HBA 8, HBD 2, PSA 110.77, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1
InChIKey: SZXUDKIXIBVQCU-RGVLZGJSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused human PPARgamma LBD in HepG2 cells assessed as transactivation incubated for 20 hrs measured by luminometer
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.47, ALogP 4.49, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): O=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: MERGDUFFWFLDNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.75, ALogP 4.6, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2=O
InChIKey: OYWQMDWRCCYZOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CNc1cc(CCCN2CCOCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: BJQVRSYKGPNTKP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 524.63, ALogP 3.83, HBA 10, HBD 2, PSA 116.24, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CRQUBXFCBFENCK-ZOBDBRATSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 986.14, ALogP -3.86, HBA 14, HBD 15, PSA 415.71, QED 0.02
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3c2CCC(C)(C)O3)c(F)c1
InChIKey: BGZMSLRKXOWQCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human recombinant mGlur2 assessed as inhibition constant by cAMP Glosensor assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.36, ALogP 3.1, HBA 4, HBD 1, PSA 74.44, QED 0.94
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccc(F)cc6)CC5)cc4)CC3)c2c1
InChIKey: HQEXEVZXOIIKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 161.74 nM (pChEMBL 6.789999961853027)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): COc1cc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2OC)ccn1
InChIKey: TUAKDCFSTZULRD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.45, ALogP 3.15, HBA 6, HBD 2, PSA 75.3, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: VAWLKEZXONATBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.52, ALogP 2.91, HBA 8, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): N#CC(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: IGIZYVFIPJBSBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 521.54, ALogP 6.39, HBA 4, HBD 1, PSA 42.3, QED 0.3
Compound (SMILES): Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1
InChIKey: IEFWBKPEAQZWHV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.47, ALogP 6, HBA 7, HBD 1, PSA 85.59, QED 0.32
Compound (SMILES): O=C(NCCN1CC[C@@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: UKBANDWMPUTQLM-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.45, ALogP 2.77, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: GVVBDFYWLNHZJY-FGZHOGPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.53, ALogP 3.69, HBA 8, HBD 2, PSA 132.97, QED 0.53
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LHUPUFVIXSYKRE-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cncn1C
InChIKey: PQJHIXPVNVMZIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.19, HBA 7, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CC6)CC5)cc4)CC3)c2c1
InChIKey: MSYJNSRBXJSNHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 551.78, ALogP 6.27, HBA 5, HBD 1, PSA 66.37, QED 0.21
Compound (SMILES): O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VAPPIXLSHDYSCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 957.7, ALogP 4.96, HBA 15, HBD 3, PSA 170.48, QED 0.04
Compound (SMILES): CN1CCN(CCNC(=O)c2cccn3c(=O)c4ccc5ccccc5c4nc23)CC1
InChIKey: BBQUXUNDPXTIJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 1.98, HBA 6, HBD 1, PSA 69.95, QED 0.41
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIKey: NBRRUCHFMMREHL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 385.85, ALogP 3.66, HBA 4, HBD 3, PSA 83.37, QED 0.43
Compound (SMILES): Cc1nc(C)c(C(=O)Oc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: QLNSALOGDCSUGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 321.36, ALogP 1.27, HBA 6, HBD 1, PSA 112.24, QED 0.67
Compound (SMILES): C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: ZFYOFKFWUXVNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 640.74, ALogP 2.51, HBA 9, HBD 3, PSA 165.02, QED 0.16
Compound (SMILES): Cc1cc(Cn2ncn(-c3cccc(C(F)(F)F)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PVNULZXOFJDBNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2526.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): O=C(Cc1cc[nH]n1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BFBSBANJVSVOKR-ZVSWXMMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): C=CCOc1ccc2oc(C(=O)NCc3ccc(C(=O)NNCCC)cc3)cc2c1
InChIKey: ZYEPQTDJQNZDPX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 407.47, ALogP 3.57, HBA 5, HBD 3, PSA 92.6, QED 0.27
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ncc(OCCF)nc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: FLQJNXIYQVZXEY-ZWKOTPCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(DNP)D-R-NH2 as a substrate
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 489.41, ALogP 2.12, HBA 9, HBD 3, PSA 150.63, QED 0.52
Compound (SMILES): Cl.O=C(CCc1ccsc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQLKDHJJZTXVCJ-CHKFEDFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 18.55 nM (pChEMBL 7.730000019073486)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: DWWWTAMWZKMEOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.58, ALogP 3.44, HBA 6, HBD 0, PSA 58.14, QED 0.53
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2csc3ccccc23)CN1CCCc1noc2cc(F)ccc12
InChIKey: HDJYJCCQWSDIIV-RDJZCZTQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=C(CCc1cn[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEWWWDPCRSZRSV-MFYLVTQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)cc1)NO
InChIKey: YMXMWIGWFRKZLN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.55, ALogP 5.61, HBA 5, HBD 4, PSA 115.92, QED 0.12
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: FRODMJXAOPBPTI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.46, ALogP 3.26, HBA 7, HBD 3, PSA 108.62, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3ccccc3O)c2)cc1
InChIKey: YYAZQUMKVCGPBV-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: NWSCVKNBKGDGOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
InChIKey: CWBUVSFBCHVOPH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 D2 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.71, ALogP 7.45, HBA 7, HBD 0, PSA 59.31, QED 0.2
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](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IXLVDOBKTIIMBE-WQLKSQOJSA-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 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1860.26
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cc(F)ccc3O)c2)cc1
InChIKey: QZYCWYJTPKJHJD-SNAWJCMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.36, ALogP 4.49, HBA 3, HBD 3, PSA 69.56, QED 0.37
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](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C)C(=O)N2
InChIKey: APHPBWUTFHDTLW-UQNCHQIHSA-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 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1865.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTAOHESMQKWEHT-CRUUWIKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ E20A mutant expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1519.84
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](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PVVLKBSYHAGXBD-PFHMOJLXSA-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 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.06918 nM (pChEMBL 10.15999984741211)
Descriptors: MW 1967.37
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(C(C)C)n2)cc1
InChIKey: UXVVBBOLJKPUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.6, ALogP 3.85, HBA 9, HBD 2, PSA 148.06, QED 0.26
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)c(C#N)cc4F)cc3n2)CC1
InChIKey: WIQLQHJLURUMAP-HSZRJFAPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.07, QED 0.52
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cc2ccccc2c1C#N
InChIKey: BPTYWAYMKBEXES-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.44, ALogP 3.61, HBA 6, HBD 2, PSA 113.38, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: RPBDNTAOIMALLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 114.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 580.79, ALogP 7.33, HBA 4, HBD 1, PSA 42.58, QED 0.14
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: NEOYLLZSBNOOOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 54.52 nM (pChEMBL 7.260000228881836)
Descriptors: MW 545.73, ALogP 6.24, HBA 5, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OGVBVBVWWJNRJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.86, ALogP 5, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: NTQSXOWFTQFYTI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 46.06 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.87, ALogP 3.4, HBA 3, HBD 4, PSA 86.02, QED 0.37
Compound (SMILES): CCC(=O)N(C[C@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PABZPWFOALFERZ-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.53, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccco3)on2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: KKGVXJNPWOGSPK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.36, ALogP 5.78, HBA 6, HBD 1, PSA 86.09, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cncc(-c3ccccc3O)c2)cc1
InChIKey: XGIYNXXHSYNSIQ-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIKey: GYWAMONQPZXXDB-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.43, ALogP 3.54, HBA 8, HBD 2, PSA 89.5, QED 0.41
Compound (SMILES): O=C(NC1c2ccccc2Oc2cc(Cl)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: KQOMWRWWEWMXTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.77, ALogP 4.67, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)NO
InChIKey: ZPFRKIBHYHVPPO-QFIPXVFZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.57, ALogP 4.09, HBA 6, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: PSJRJLXQWSBSMQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.55, ALogP 2.72, HBA 8, HBD 1, PSA 102.4, QED 0.38
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
InChIKey: XACBDMWNRDDESN-PDTFPAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66