lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1729.03
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Covalent inhibition of FBPase R254A mutant (unknown origin) measured upto 45 mins by UV-visible spectrometry analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ITNDOQQPJSLLLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.63, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoA after 10 mins by BRET assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MWAPGIGSNBMUAD-CCPXZDFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of renilla luciferase 2-tagged beta-arrestin-2 recruitment after 15 mins by BRET assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of MAP3K5 (unknown origin)
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
InChIKey: NZJCXRPMZJGVCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Binding affinity to partial length human SRMS expressed in HEK293 cells by active-site-dependent competition assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.44, ALogP 3.32, HBA 6, HBD 2, PSA 120.76, QED 0.45
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: QPIFMCLNACVAAT-GEWABHDNSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of 200 uM ATP by radiometric kinase assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.41, ALogP 1.74, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: Kd = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1729.03
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Covalent inhibition of FBPase Y258A mutant (unknown origin) measured upto 45 mins by UV-visible spectrometry analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of PARP4 (unknown origin)
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ITNDOQQPJSLLLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.63, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoB after 10 mins by BRET assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MWAPGIGSNBMUAD-CCPXZDFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin-2 recruitment incubated for 5 hrs measured after 60 mins by PathHunter assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
InChIKey: NZJCXRPMZJGVCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of partial length human BRAF V600E mutant expressed in HEK293 cells using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.44, ALogP 3.32, HBA 6, HBD 2, PSA 120.76, QED 0.45
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human microsomes in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: QPIFMCLNACVAAT-GEWABHDNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 200 uM ATP by radiometric kinase assay
Measurement: IC50 = 3353 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.41, ALogP 1.74, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1729.03
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR wild type (669 to 1210 residues) expressed in baculovirus infected Sf21 insect cells insect cells using AQT0734 as substrate measured up to 240 mins by fluorescence assay
Measurement: Ki = 98.9 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Covalent inhibition of FBPase WT (unknown origin) measured for 45 mins by UV-visible spectrometry analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing Galphai2 incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1729.03
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) L858R/T790M mutant expressed in baculovirus infected Sf21 insect cells using AQT0734 as substrate measured up to 240 mins by fluorescence assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of serotonin 5-HT2B (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-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 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1729.03
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 wild type (679 to 1255 residues) expressed in baculovirus infected Sf9 insect cells using AQT0794 measured up to 240 mins by fluorescence assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine transporter (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human microsomes in presence of NADPH
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of peroxisome proliferator-activated receptors gamma (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in Tet-inducible human SH-SY5Y cells overexpressing LRRK2 assessed as inhibition of pSer935 LRRK2 by Western blotting analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Displacement of [35S]MLi-A from LRRK2 expressed in Tet-inducible human SHSY5Y cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in C57Bl/6 mouse brain assessed as reduction in pSer935 LRRK2 at unbound brain concentration administered for 11 days by Western blotting analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in C57Bl/6 mouse plasma assessed as reduction in pSer935 LRRK2 at unbound plasma concentration administered for 11 days by Western blotting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse plasma assessed as inhibition in pSer935 LRRK2 at unbound plasma concentration administered for 8 weeks by Western blotting analysis
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse plasma assessed as inhibition in pSer935 LRRK2 at unbound plasma concentration administered for 14 weeks by Western blotting analysis
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse plasma assessed as inhibition in pSer935 LRRK2 at unbound plasma concentration administered for 20 weeks by Western blotting analysis
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse brain assessed as inhibition in pSer935 LRRK2 at unbound brain concentration administered for 8 weeks by Western blotting analysis
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse brain assessed as inhibition in pSer935 LRRK2 at unbound brain concentration administered for 14 weeks by Western blotting analysis
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: In vivo inhibition of LRRK2 in MitoPark mouse brain assessed as inhibition in pSer935 LRRK2 at unbound brain concentration administered for 20 weeks by Western blotting analysis
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Km ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well black, untreated plate. Control wells contain 400 nl of either DMSO or 400 nl of a known inhibitor in DMSO. b) 10 ul of a 2.5 nM LRRK2(G2019S mutation, GST-LRRK2(amino acids 970-2527)) enzyme solution in 1x assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 2 mM DTT, 0.05 mM NaVO4) is added to all wells. c) A 30 minute room temperature incubation is followed by addition of 10 ul of 800 nM fluorescein labeled LRRKtide peptide substrate and 186 uM ATP solution in 1x assay buffer to all wells. d) After a 60 minute room temperature incubation, 20 ul of TR-FRET Dilution Buffer (Invitrogen PV3756B) containing 4 nM Tb-labeled anti-phospho LRRKtide antibody and 20 mM EDTA is added to all wells. e) Plates are incubated at room temperature for 1 hour and read on an Envision multi-mode plate reader with Lantha Screen settings.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: 5 mM ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well black, untreated plate. Control wells contain 400 nl of either DMSO or 400 nl of a known inhibitor in DMSO. b) 10 ul of a 2.5 nM LRRK2(G2019S mutation, GST-LRRK2(amino acids 970-2527)) enzyme solution in 1x assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1.0 mM EGTA, 2 mM DTT, 0.05 mM NaVO4) is added to all wells. c) A 30 minute room temperature incubation is followed by addition of 10 ul of 800 nM fluorescein labeled LRRKtide peptide substrate and 10 mM ATP solution in 1x assay buffer to all wells. d) After a 35 minute room temperature incubation, 20 ul of TR-FRET Dilution Buffer (Invitrogen PV3756B) containing 4 nM Tb-labeled anti-phospho LRRKtide antibody and 20 mM EDTA is added to all wells. e) Plates are incubated at room temperature for 1 hour and read on an Envision multi-mode plate reader with LanthaScreen settings.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: CLK2 Kinase screen
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: CLK4 Kinase screen
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: MAP3K14 (NIK) Kinase screen
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: MAP3K5 (ASK1) Kinase screen
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Kinase screen
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of Muscarinic M2 at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_252710)
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of Muscarinic M2 at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_252710)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PPARgamma Eurofins-Panlabs radioligand binding assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PPARgamma Eurofins-Panlabs radioligand binding assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of Serotonin (5-Hydroxytryptamine) 5-HT2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_271700)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of Serotonin (5-Hydroxytryptamine) 5-HT2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_271700)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of Transporter, Norepinephrine (NET) at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_204410)
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of Transporter, Norepinephrine (NET) at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_204410)
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Biochemical Assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Biochemical Assay with 5mM ATP
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Cellular assay monitoring dephosphorylation of pSer935 LRRK2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: NanoBRET (SGC Frankfurt)
Measurement: EC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000715a LRRK2
Measurement: EC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity Biochemical interaction (LanthaScreen) EUB0000715a LRRK2
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Selectivity interaction (Enzymatic assay (PanLabs Profiling)) EUB0000715a SLC28A2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Selectivity interaction (Enzymatic assay (PanLabs Profiling)) EUB0000715a CHRM2
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Selectivity interaction (SelectScreen (Invitrogen)) EUB0000715a CLK2
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Selectivity interaction (SelectScreen (Invitrogen)) EUB0000715a CLK4
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (Enzymatic assay (PanLabs Profiling)) EUB0000715a HTR2B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Selectivity interaction (SelectScreen (Invitrogen)) EUB0000715a MAP3K14
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Selectivity interaction (SelectScreen (Invitrogen)) EUB0000715a MAP3K5
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Selectivity interaction (Enzymatic assay (PanLabs Profiling)) EUB0000715a PPARG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Selectivity interaction (Enzymatic assay (PanLabs Profiling)) EUB0000715a SLC6A2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000715a TMEM97
Measurement: Ki = 4600.45 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Selectivity interaction (SelectScreen (Invitrogen)) EUB0000715a TTK
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
InChIKey: OFPLMRKDJFHRSH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 60 mins followed by 50 uM ATP addition by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.37, ALogP 1.97, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: LICJOAWXMPKZSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 450.62, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: ONRJNVZFOSHIQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.63, ALogP 4.07, HBA 9, HBD 2, PSA 99.17, QED 0.55