lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: POWOJVYGOJPOQL-RSXGOPAZSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.64, ALogP 3.42, HBA 6, HBD 2, PSA 62.31, QED 0.57
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in intact HEK293T cells by NanoBRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Binding affinity to wild-type human full length LZK (M1 to W966 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-COFKYPDJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
InChIKey: AWVPNUWHMBPXOU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 assessed as target activity using fluorogenic substrate ZMAL for 90 min by microplate reader at 355nm
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 604.73, ALogP 3.73, HBA 8, HBD 4, PSA 167.13, QED 0.12
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: VDQDLINNDOEIAL-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-luc fused BRD4-BD1 in HEK293T cells using NanoGlo substrate as substrate incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD2 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: ePCA binding competition (equilibrium binding assay)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: SKZQFKBIJUXXCG-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): C[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: GGQZYDWUDLHXPZ-RCDMODNJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.5, ALogP 5.52, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: DHCKIFBNEHPVAG-PKTZIBPZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at human NPFF1R expressed in CHO cells by GTPgammaS assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-MQRRDULVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1152.32
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of N-terminal nLuc-fused SRPK2 (unknown origin) transfected in lysed HEK293T cells by NanoBRET assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a CLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to wild-type human full length MEK2 (M1 to V400 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: VDQDLINNDOEIAL-HNNXBMFYSA-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 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-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 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-luc fused BRD4-BD1 in HEK293T cells assessed as apparent inhibition constant using NanoGlo substrate as substrate incubated for 2 hrs by NanoBRET assay
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant BRDT BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: TR-FRET
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: SKZQFKBIJUXXCG-INIZCTEOSA-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 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 465.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): C[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: GGQZYDWUDLHXPZ-RCDMODNJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.5, ALogP 5.52, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Binding affinity to SRPK1 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a CLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of his9-tagged BRD4-BD1 (unknown origin) preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Binding affinity to wild-type human partial length PIP5K1C (M1 to T668 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-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 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant BRDT BD2 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Abrogation of histone H2A-Thr120 phosphorylation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: SKZQFKBIJUXXCG-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 384-well PDL-coated microtiter plate at a concentration of 3000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.5% BSA, and 0.04% Pluronic P-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 20 μL of the washing buffer. The plate was placed in High-Throughput Screening System FLIPR 384 (Molecular Device Co.). Measurement of fluorescence intensity by FLIPR 884 was started, and 20 μL of DMSO solutions containing different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 150 nM ATP solution (25 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of C-terminal nLuc-fused SRPK1 (unknown origin) transfected in lysed HEK293T cells by NanoBRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a CLK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human his tagged BRD4-BD2 using Histone H4 peptide (1-21) K5/8/12/16Ac as substrate preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of recombinant BRD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 9438.44 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in lysed HEK293T cells by NanoBRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a DYRK1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of his9-tagged BRD2-BD2 (unknown origin) preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to wild-type human partial length TEC (L341 to D620 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-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 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown orign) using acetyl-CoA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by microplate reader analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 524.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Inhibition of human SRPK3 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a DYRK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-luc fused BRD4-BD1 in HEK293T cells using NanoGlo substrate as substrate incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding affinity to wild-type human partial length TIE1 (T819 to A1138 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using myelin basic protein as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a DYRK1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-luc fused BRD4-BD1 in HEK293T cells assessed as apparent inhibition constant using NanoGlo substrate as substrate incubated for 2 hrs by NanoBRET assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using myelin basic protein as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Selectivity interaction (Radioactive assay (Reaction Biology)) EUB0001046a DYRK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 using myelin basic protein as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells, intact mode)) EUB0001046a SRPK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of tonic human Nav1.5
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using myelin basic protein as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells, intact mode)) EUB0001046a SRPK3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of phasic human Nav1.5
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in PLCgamma2 phosphorylation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RRRFRPASPLRGPPK as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in anti-IgM stimulated human PBMC cells assessed as reduction in PLCgamma2 phosphorylation
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RRRFRPASPLRGPPK as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 (unknown origin) assessed as reduction in BCR mediated B cell activation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RRRFRPASPLRGPPK as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: CD63 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P08962
Assay: Inhibition of CD63 (unknown origin) assessed as FcepsilonR induced basophil activation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O60566
Assay: Inhibition of recombinant BUB1B (unknown origin) incubated for 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lysed mode)) EUB0001048a SRPK1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK assessed as reduction in OVA323-329 specific T cells proliferation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Affinity Phenotypic Cellular interaction: (Cell-proliferation assay (crystal violet, median anti-proliferative activity against 43 human and mouse tumor cell lines)) EUB0001548a BUB1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lysed mode)) EUB0001048a SRPK2
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Affinity Phenotypic Cellular interaction: (Phospho-histone assay (inhibition of histone H3-Ser10 phosphorylation in nocodazole-arrested HeLa cells after 4 h, no effect on spindle assembly checkpoint by BUB1 inhibition)) EUB0001548a BUB1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lysed mode)) EUB0001048a SRPK3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Affinity On-target Cellular interaction: (Phospho-histone assay (inhibition of histone H2A-Thr120 phosphorylation in nocodazole-arrested HeLa cells after 1 h)) EUB0001548a BUB1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)) EUB0001048a SRPK1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Affinity Biochemical interaction: (TR-FRET kinase assay (at 10 uM ATP)) EUB0001548a BUB1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)) EUB0001048a SRPK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (Kinome Scan (DiscoverX, competition binding assay)) EUB0001548a DYRK1B
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)) EUB0001048a SRPK3
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45