lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: OZIBIXCYSAMOHV-WDEREUQCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.39, ALogP 3.01, HBA 5, HBD 2, PSA 103.05, QED 0.72
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-CHKFEDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: HTR3A Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
InChIKey: SOHWYEVCBPDAIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of human CYP1A2
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: OUHGBSZZOWVTDI-AREMUKBSSA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Binding affinity to human PD-1 assessed as dissociation constant by SPR assay
Measurement: Kd = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 638.9, ALogP 6, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
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](CC(=O)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](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CADNRYGCBMLNJN-NYLUFHIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1988.34
Compound (SMILES): C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: MNFYVRVTDSODIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 682.82, ALogP 3.68, HBA 9, HBD 3, PSA 165.02, QED 0.13
Compound (SMILES): Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1
InChIKey: QMQJFRBEIOAQNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK4 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VGUURLUFIOIIBI-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells 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 431.51, ALogP 2.94, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1ER (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
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): O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCCC1
InChIKey: VOUQAHAFVBDVGU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.39, ALogP 1.99, HBA 6, HBD 1, PSA 83.9, QED 0.93
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) by TR FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-CHKFEDFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: KvLQT1/minK Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
InChIKey: SOHWYEVCBPDAIO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of human CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-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 = 7453 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 3385.32 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: MNFYVRVTDSODIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 682.82, ALogP 3.68, HBA 9, HBD 3, PSA 165.02, QED 0.13
Compound (SMILES): Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1
InChIKey: QMQJFRBEIOAQNT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human LRRK2 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VGUURLUFIOIIBI-SFHVURJKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 insect cells 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 431.51, ALogP 2.94, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin)
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK (unknown origin) by TR FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 8779 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]]Astemizole binding assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: ROCK1 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of human CYP2C19
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 2308.5 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 (unknown origin) by TR FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: VEGFR2 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 downstream signalling in human MV4-11 cells assessed as reduction in autophosphorylation at tyr589/591 residue for 90 mins by Western blotting analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 197.79 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (unknown orgin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of DYRK4 (unknown origin) by TR FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-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 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: AChE Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant C terminal hFc tagged FLT3 (Asn27-Ser543 residues) expressed in HEK293 cells incubated for 1 hrs by HTRF KinEASE TK
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human wild type DYRK1A (H129 to S509) expressed in mammalian cells by DiscoveryX Kinomescan binding assay
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: COX1 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TRKA incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 36.46 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 1307.68 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human wild type CLK1 (H129 to S509) expressed in mammalian cells by DiscoveryX Kinomescan binding assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin basic protein as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 18128 nM (pChEMBL 4.739999771118164)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: COX2 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-AF-DX 384 from human recombinant muscarinic 2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of human recombinant BMX incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 610.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human partial length CLK2 (D144/R498) expressed in bacterial system by DiscoveryX Kinomescan binding assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: MAOA Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-pirenzepine from human recombinant muscarinic 1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-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 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human partial length CLK4 (R135/K481) expressed in bacterial system by DiscoveryX Kinomescan binding assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 514.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: PDE3A Eurofins SafetyScreen (Other)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-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 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human wild type DYRK1B (M1 to S629) expressed in bacterial system by DiscoveryX Kinomescan binding assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: PDE4D2 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from recombinant human 5-HT transporter after 60 mins by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 1277.3 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-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 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 34.81 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DAT Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 56.38 nM (pChEMBL 7.25)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-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 = 7294.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: NET Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68