lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: YPCVJWHMEXPRQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 554.99, ALogP 5.01, HBA 6, HBD 4, PSA 137.33, QED 0.16
Compound (SMILES): CCCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: HLGLZPNLHSWEIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.01, ALogP 5.4, HBA 6, HBD 4, PSA 137.33, QED 0.14
Compound (SMILES): CC(C)n1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(Cl)c3)ccc21
InChIKey: SKTJEASXLMYAAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 551.02, ALogP 5.43, HBA 6, HBD 4, PSA 137.33, QED 0.15
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C(F)(F)F)ccc21
InChIKey: FHQPOTXFVCSCAL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 552.56, ALogP 5.09, HBA 6, HBD 4, PSA 137.33, QED 0.16
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: AELTXLJEMWUQCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 520.54, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C(F)(F)F)c3)ccc21
InChIKey: NVCZRAQLGZLGRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 538.53, ALogP 4.61, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: HYAJLTKNSGXISU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C(F)(F)F)ccc21
InChIKey: OGTZGJDNRMVVLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.53, ALogP 4.61, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LWKIFMIRYQFZES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 3.54, HBA 4, HBD 0, PSA 52.82, QED 0.81
Compound (SMILES): CCN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: GKBVKIQOAMKLBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.51, ALogP 3.93, HBA 4, HBD 0, PSA 52.82, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: NVDOZBHIHZAYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 450.56, ALogP 5.4, HBA 4, HBD 1, PSA 61.61, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: VLJMUNAYNSOADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 298.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.98, ALogP 5.74, HBA 4, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: HJHUWAOPWTWHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.77, HBA 4, HBD 1, PSA 61.61, QED 0.61
Compound (SMILES): O=C(C1CC1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: PNNVAGBIUSAROP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 3.79, HBA 4, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: AULHIOOHAIVYOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 4.43, HBA 4, HBD 0, PSA 49.58, QED 0.76
Compound (SMILES): O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: OKXFTOMIQUABNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1273.8 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.52, ALogP 4.7, HBA 4, HBD 0, PSA 49.58, QED 0.61
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LLCDNEZIGKXTHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.51, ALogP 4.84, HBA 4, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: MDDIQOVPASQTPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 194.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.51, ALogP 4.61, HBA 6, HBD 0, PSA 92.72, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: AOIWVIODQBYDES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1191.1 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.54, ALogP 4.71, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: ACVKASDZKIGIQP-RMKNXTFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 5.1, HBA 4, HBD 0, PSA 49.58, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: AOLAMVAYRSUIEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.57, ALogP 4.25, HBA 5, HBD 0, PSA 66.65, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: JYXCPKRPTCZKET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1287.1 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.6, ALogP 4.56, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: GNCRPWYTCHAPIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 210.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.56, ALogP 4.39, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: VKBFMHFLVAOXFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 190.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.58, ALogP 4.12, HBA 6, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2
InChIKey: QGPWJMZTCLHZLO-JGGMKHMHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 residues) (unknown origin) aggregate-induced toxicity in rat PC12 cells assessed as cell viability at 4 to 100 ug/ml pre-incubated for 24 hrs with Abeta ( 1 to 42) followed by compound-Abeta (1 to 42) mixture addition to cells and measured after 24 hrs by MTT assay
Measurement: EC50 = 97900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 461.56, ALogP 2.99, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIKey: FJGNDLFUTLJNOP-YJHFSHLRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (25 to 35 residues) (unknown origin) aggregate-induced toxicity in rat PC12 cells preincubated for 1 hr followed by amyloid beta challenge measured after 24 hrs by MTT assay
Measurement: EC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 438.56, ALogP 5.21, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): CN1C(=O)[C@@]23CCC(=O)N2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4C=CC(C)(C)O1)C(C)(C)[C@@H]2C3
InChIKey: MFZFODXUZRRSMJ-NNSXXJBVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 residues) (unknown origin) aggregate-induced toxicity in rat PC12 cells assessed as cell viability at 4 to 100 ug/ml pre-incubated for 24 hrs with Abeta ( 1 to 42) followed by compound-Abeta (1 to 42) mixture addition to cells and measured after 24 hrs by MTT assay
Measurement: EC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 461.56, ALogP 3.08, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2Br)cc1)Nc1cccnc1
InChIKey: QNWXOXKHLFTJBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Induction of dissociation of [3H]-dofetilide from Kv11.1 channel (unknown origin) assessed as dissociation rate expressed in HEK293 cells after 1 hr
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.25, ALogP 4.09, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(F)ccc2Br)cc1)Nc1cccnc1
InChIKey: ZUIZBOPGEGXBIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Induction of dissociation of [3H]-dofetilide from Kv11.1 channel (unknown origin) assessed as dissociation rate expressed in HEK293 cells after 1 hr
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.25, ALogP 4.23, HBA 4, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIKey: VBIIJIMQUUULLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 626.14, ALogP 7.14, HBA 7, HBD 3, PSA 94.65, QED 0.16
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: RSNNOUWADQQHGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.56, ALogP 7.02, HBA 5, HBD 3, PSA 82.18, QED 0.25
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: NLSNSCBPWXRRPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 506.53, ALogP 6.63, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccc2)ccc2cccnc12
InChIKey: OTNAVATYWOEDMK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.4, ALogP 5.14, HBA 3, HBD 2, PSA 45.15, QED 0.55
Compound (SMILES): N#Cc1ccc(C(Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1
InChIKey: YHIFRUGWHRCQLL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.42, ALogP 4.71, HBA 5, HBD 3, PSA 106.24, QED 0.45
Compound (SMILES): Cc1ccc(C(Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1
InChIKey: PGGWEWHHESOWBG-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.44, ALogP 5.15, HBA 4, HBD 3, PSA 82.45, QED 0.44
Compound (SMILES): O=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1
InChIKey: PKCXEKWXPIBUME-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.3, ALogP 5.6, HBA 4, HBD 3, PSA 82.45, QED 0.37
Compound (SMILES): O=C(O)c1ccc(NC(c2ccc(F)cc2)c2ccc3cccnc3c2O)cc1
InChIKey: NTZWCBKEWMKKBJ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.4, ALogP 4.98, HBA 4, HBD 3, PSA 82.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: JMHUSAZRQVDCAK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 371.4, ALogP 4.24, HBA 5, HBD 3, PSA 95.34, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1
InChIKey: GBMKAWBYRBHVGK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.4, ALogP 4.24, HBA 5, HBD 3, PSA 95.34, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NC(c2ccc3cccnc3c2O)C2CCCCC2)cc1
InChIKey: VHEYDKALXFQXQA-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 376.46, ALogP 5.37, HBA 4, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccc2)ccc2ccccc12
InChIKey: DOQQFJOMPXDRBO-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.41, ALogP 5.75, HBA 2, HBD 2, PSA 32.26, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(c2ccccc2)c2ccc3ccccc3c2O)cc1
InChIKey: SJAQOHPWEWPNRP-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.52, ALogP 7.04, HBA 2, HBD 2, PSA 32.26, QED 0.4
Compound (SMILES): O=C(O)c1ccc(NC(c2ccccc2)c2ccc3ccccc3c2O)cc1
InChIKey: SWAUPVBFZRAFSM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.42, ALogP 5.45, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): O=C(O)c1cccc(NC(c2ccccc2)c2ccc3ccccc3c2O)c1
InChIKey: TUHAYLBLXPNFBE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.42, ALogP 5.45, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): O=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3ccccc3c2O)cc1
InChIKey: JFERHQFYDYZVIT-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.32, ALogP 6.21, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccc2)cc(Br)c2ccccc12
InChIKey: OCSHEBWCPJBUQL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 404.31, ALogP 6.51, HBA 2, HBD 2, PSA 32.26, QED 0.41
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2c(F)cc(Br)cc2F)ccc2ccccc12
InChIKey: IZLZMEQLFUZWSE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 440.29, ALogP 6.79, HBA 2, HBD 2, PSA 32.26, QED 0.37
Compound (SMILES): O=C(O)c1ccc(NC(c2ccc3ccccc3c2O)c2c(F)cc(Br)cc2F)cc1
InChIKey: WXTOQNUFOOGRGH-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.3, ALogP 6.49, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIKey: UFTCGRNKZUBROZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.38, ALogP 5.06, HBA 6, HBD 1, PSA 57.43, QED 0.49
Compound (SMILES): Cl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIKey: STYCWWIKECWBBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.38, ALogP 5.06, HBA 6, HBD 1, PSA 57.43, QED 0.49
Compound (SMILES): Cl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)cc1
InChIKey: IPLCAXSRUDGODP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.94, ALogP 4.4, HBA 6, HBD 1, PSA 57.43, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-BQAIUKQQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-GNAFDRTKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-PFEQFJNWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-UQKRIMTDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of reverse transcriptase M204I/S202G double mutant expressing entecavir-resistant hepatitis B virus capsid assembly in human Huh7 cells assessed as reduction in intracellular DNA levels measured on day 7 by real-time PCR analysis
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: GYXVNTAYSSWZCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.52, ALogP 6.28, HBA 4, HBD 1, PSA 67.75, QED 0.31
Compound (SMILES): CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: OFQHAXNPHZJUNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 459.55, ALogP 6.58, HBA 4, HBD 1, PSA 67.75, QED 0.29
Compound (SMILES): CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: KVFDSGCJLHAQKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.97, ALogP 6.93, HBA 4, HBD 1, PSA 67.75, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: UNKAGCJIUDPJFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 475.55, ALogP 6.25, HBA 5, HBD 1, PSA 76.98, QED 0.22
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: QOWXYGQKYJHGRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 489.58, ALogP 6.56, HBA 5, HBD 1, PSA 76.98, QED 0.21
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: YHOYTBGFZDFOAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.99, ALogP 6.9, HBA 5, HBD 1, PSA 76.98, QED 0.19
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: JJCCJOXLGQVFLN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.61, ALogP 7.33, HBA 4, HBD 2, PSA 79.78, QED 0.22
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3c(C)[nH]c(-c4ccccc4)c3-c3ccccc3)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: VQCXKJKPMSUSQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 536.64, ALogP 7.63, HBA 4, HBD 2, PSA 79.78, QED 0.21
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1
InChIKey: PRSAJUGSNSUBMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.05, ALogP 7.98, HBA 4, HBD 2, PSA 79.78, QED 0.2
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DURPLVDCJXSJNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.58, ALogP 7.74, HBA 3, HBD 1, PSA 50.68, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LIHYUCWMNKTEOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 525.57, ALogP 5.27, HBA 5, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: RTIUOKVMNZFXBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: ROSOQGNSHDTFEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 589.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)c1
InChIKey: NMXHWSGOIHHSLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 758.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)C3CNC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GBJNUPOWBNJYCW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 481.6, ALogP 3.34, HBA 5, HBD 2, PSA 92.23, QED 0.6
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BKLAPVHNQGHLHN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 511.63, ALogP 3.11, HBA 6, HBD 2, PSA 101.46, QED 0.56
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OJOFLNWBJDEXCW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 508.62, ALogP 4.08, HBA 5, HBD 2, PSA 98.22, QED 0.56
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BTNPTMBSLGUHRO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.63, ALogP 5.51, HBA 4, HBD 1, PSA 86.19, QED 0.51
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3CNC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DRYQDXJJROOXLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 478.6, ALogP 4.31, HBA 4, HBD 2, PSA 88.99, QED 0.59
Compound (SMILES): CCc1cc2c(cc1N1CCN(C[C@@H]3CCC(=O)N3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GNGBCAZSRNPMBM-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.63, ALogP 3.87, HBA 5, HBD 2, PSA 92.23, QED 0.57
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC3(CO)COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FVGFJNXNLQVYGP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.63, ALogP 3.6, HBA 6, HBD 2, PSA 92.59, QED 0.56
Compound (SMILES): CCc1cc2c(cc1N1CC3CC1CN3CC1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: UZZMGBBNMSVFRB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 508.67, ALogP 5.16, HBA 5, HBD 1, PSA 72.36, QED 0.53
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LKZZDKYQMWNMNW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 496.66, ALogP 5.02, HBA 5, HBD 1, PSA 72.36, QED 0.55
Compound (SMILES): CCc1cc2c(cc1C1=CCN(CC3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: HVVDUMVMNROVAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 493.65, ALogP 5.99, HBA 4, HBD 1, PSA 69.12, QED 0.48
Compound (SMILES): CC1(C)c2cc(C3CCN(C(=O)C4COCCN4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: UNHLFZVXFYXPAG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 482.58, ALogP 3.6, HBA 5, HBD 2, PSA 98.22, QED 0.58
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4(O)CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: GQCZYWQBXDXVLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 4.63, HBA 5, HBD 2, PSA 89.35, QED 0.57
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: ZPWFAWSWHOHCFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 439.56, ALogP 4.74, HBA 4, HBD 1, PSA 69.12, QED 0.64
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: RELKPWKEMLCROD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 482.63, ALogP 4.77, HBA 5, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(N)=O)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LQSOZSVWYPVOHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.5, ALogP 3.82, HBA 5, HBD 2, PSA 117.56, QED 0.5
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(O)CO)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IZKFXBCGNLJIFJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 454.53, ALogP 3.69, HBA 6, HBD 3, PSA 114.93, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CCASRZWPCOLUMW-GFCCVEGCSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): COc1cccc(-c2nc3ccc(N4CCN(C)CC4)nn3c2-c2ccncc2)c1
InChIKey: PGJNVECBMPJQRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.22, HBA 7, HBD 0, PSA 58.79, QED 0.52
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: ZDPFVYBULQUGBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.94, HBA 8, HBD 0, PSA 68.02, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: YIIPWHGYGYYCFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.94, HBA 8, HBD 0, PSA 68.02, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: KWLALUJSWZSEHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 0, PSA 68.02, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: HLPMOIBLQACUJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 0, PSA 68.02, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5ncsc5c4)c(-c4ccncc4)n3n2)CC1
InChIKey: SSGUNNUGCYUWCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.54, ALogP 3.82, HBA 8, HBD 0, PSA 62.45, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5ccccc45)c(-c4ccncc4)n3n2)CC1
InChIKey: RTWXJPNBTHXJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): COc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1
InChIKey: KIRLMHCLAUXGKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.55, ALogP 4.37, HBA 7, HBD 0, PSA 58.79, QED 0.41
Compound (SMILES): CCOc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1
InChIKey: RVTKFEDCJXYAJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.76, HBA 7, HBD 0, PSA 58.79, QED 0.37
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccncc4)n3n2)CC1
InChIKey: MVDDEMQPGZMNOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.88, HBA 6, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5ccccc5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: BFGWDKKQMJFYGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.88, HBA 6, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5cccs5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: OGBWSKFFKIHDAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5ccsc5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: SFRAFCXSYLFFIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(-c5ccccc5)s4)c(-c4ccncc4)n3n2)CC1
InChIKey: VEKOIBRRCRBMOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant haspin kinase domain expressed in Escherichia coli BL21-KRX using histone H3 (1 to 21) peptide substrate after 30 mins by scintillation and luminescence counting method in the presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39