lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(C)c1F
InChIKey: AQAKKPAIUKJXTE-XYZCENFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.89, ALogP 1.98, HBA 7, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(OC)c1F
InChIKey: ZTDGQYJGQFFPJD-YYSFKGJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.92, ALogP 2.23, HBA 7, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): CCCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(OC)c1F
InChIKey: KPZCPKGBTLMHPQ-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.94, ALogP 2.62, HBA 7, HBD 2, PSA 94.44, QED 0.72
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: NAIWJSDALLQSJO-BUXKBTBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.48, ALogP 1.58, HBA 8, HBD 2, PSA 118.23, QED 0.76
Compound (SMILES): CSc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: RVOBSBJZKQOYEK-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.52, ALogP 1.91, HBA 8, HBD 2, PSA 109, QED 0.56
Compound (SMILES): CNc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: ZGUINBOSNMEMBB-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 414.47, ALogP 1.23, HBA 8, HBD 3, PSA 121.03, QED 0.69
Compound (SMILES): O=C(NO)c1cccc(NCc2ccccc2)c1
InChIKey: SQFOJBYAJUPZOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(NC2CCCCC2)c1
InChIKey: TWZHENNXYLFJPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 234.3, ALogP 2.55, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)NO)c1
InChIKey: XWYCFRKQCGRJSB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 180.21, ALogP 0.87, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(NO)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: CDCGMRYYMQFOPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.4, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC1CCCCC1
InChIKey: VSDQIPZOWJKAEG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 600.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 248.33, ALogP 2.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: NLOPDNFVGBQPLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 468.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: ROYNQMDXPFEFHJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: XJRKOVTYPFIMNR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 189.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 286.29, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(F)c(NC(=O)c2ccccc2)c1
InChIKey: UPAYMPOAHXSQCY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 274.25, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChIKey: BBBOKCZDRCMPOZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.71, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Br)c(NC(=O)c2ccccc2)c1
InChIKey: UCRLLMXUASTPGB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.16, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-QCENPCRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-GRKNLSHJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-JHOUSYSJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2F)cc1
InChIKey: XDUYYVYSUSRUMY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.71, ALogP 5.48, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(F)cc(F)n2)cc1
InChIKey: WBOYZCPFUUADKG-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.7, ALogP 5.62, HBA 7, HBD 3, PSA 126.82, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2=CCCCO2)cc1
InChIKey: SFFGKVUDXGNQIY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.74, ALogP 5.33, HBA 7, HBD 3, PSA 123.16, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)CO)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)cc1
InChIKey: CXQMGEVGHJPGDH-BHTPUMDESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 832.02, ALogP 5.17, HBA 9, HBD 7, PSA 208.15, QED 0.05
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)O)cc1
InChIKey: KPPHIRYHJPMQHU-GLGKVNTQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 860.07, ALogP 5.95, HBA 9, HBD 7, PSA 208.15, QED 0.05
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: BASVUWGQSJKBPF-GLGKVNTQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 859.09, ALogP 5.92, HBA 9, HBD 7, PSA 213.94, QED 0.05
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: RZBIQVZXTUBILW-HKWZHHDHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity at GHS-R1a (unknown origin) assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 902.16, ALogP 5.64, HBA 10, HBD 8, PSA 239.96, QED 0.04
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: JPUXYRWHWDPZKP-JGEAEGMWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 661.81, ALogP 4.18, HBA 8, HBD 6, PSA 181.76, QED 0.06
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: VLDXIRYGXGIOAY-FSRLPRDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 675.84, ALogP 4.57, HBA 8, HBD 6, PSA 181.76, QED 0.08
Compound (SMILES): COC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
InChIKey: ZPCUFYOWDKVSHD-KTOFVPSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 789.98, ALogP 5.39, HBA 10, HBD 6, PSA 208.06, QED 0.03
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
InChIKey: MEJZWPBRBXBJGA-HRDCOALPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 903.14, ALogP 5.92, HBA 11, HBD 7, PSA 237.16, QED 0.02
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: XXNWSVVAHVMDCR-LLOHNCSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 888.13, ALogP 5.23, HBA 10, HBD 8, PSA 253.95, QED 0.03
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: SSTRKMSFTVOWMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.54, ALogP 6.16, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: ADUJZEZUSCSMMJ-LBZQVFOQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.54, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: ADUJZEZUSCSMMJ-CXGRPWHSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.54, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: KUPVTLMSTWBDHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 397.53, ALogP 6.3, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: SFCSSUMEIUAUEU-VVOJOOEHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1763 nM (pChEMBL 5.75)
Descriptors: MW 397.53, ALogP 6.15, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: SFCSSUMEIUAUEU-LMTLIKQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.53, ALogP 6.15, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: HPKWJGIAHBJWCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 431.55, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: SHJVXFLSBNZEFJ-FEHRVWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2617 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.55, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: SHJVXFLSBNZEFJ-KJDSRRNHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.55, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: YCTXCDDTPKHQGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 461.58, ALogP 6.55, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)N[C@H]3CC[C@H](C)CC3)c2)cc1
InChIKey: HZHXBNFURCDJKR-FEHRVWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 461.58, ALogP 6.41, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)N[C@H]3CC[C@@H](C)CC3)c2)cc1
InChIKey: HZHXBNFURCDJKR-KJDSRRNHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.58, ALogP 6.41, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
InChIKey: PBWANSOKWDCRQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.54, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: KLRWFEAFBIYIBF-YGFACIEFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.54, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: KLRWFEAFBIYIBF-HMRCJKRNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.54, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1c(Cc2ccccc2)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: HQMXFSNYNCBHGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.56, ALogP 6.41, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COc1c(Cc2ccccc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: IKZMPAFFXXAWEZ-WBANQOEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.56, ALogP 6.26, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): COc1c(Cc2ccccc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: IKZMPAFFXXAWEZ-IHRKKFBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.56, ALogP 6.26, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1
InChIKey: VKMGZUWZQPKSFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 322.45, ALogP 5.7, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): C=CCc1ccc(OCCCC)c(-c2ccc(OCCCC)c(CC=C)c2)c1
InChIKey: ODWDFPJIMBBBFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1783 nM (pChEMBL 5.75)
Descriptors: MW 378.56, ALogP 7.17, HBA 2, HBD 0, PSA 18.46, QED 0.27
Compound (SMILES): C=CCc1cc(NC(=O)CCCCCCCCCCC)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: NAHYXTNGZDBTGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.69, ALogP 8.38, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): C=CCc1cc(NC(=O)CCCCCCCCCCCCCCCCC)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: FUWYDXKTUVFQJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 561.85, ALogP 10.72, HBA 3, HBD 2, PSA 58.56, QED 0.08
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccc2)CC1
InChIKey: WHGIMNLNVQCFKE-PPTMTGTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 663.66, ALogP 7.41, HBA 5, HBD 0, PSA 71.97, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1
InChIKey: TYHYQFBEKDBSDL-PPTMTGTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 679.73, ALogP 8.13, HBA 5, HBD 0, PSA 62.74, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: RLLFEXUOBKPSTJ-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 661.69, ALogP 7.82, HBA 4, HBD 0, PSA 62.74, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C)cc2)CC1
InChIKey: PQEOGJSRIWMBAU-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 8766 nM (pChEMBL 5.059999942779541)
Descriptors: MW 677.69, ALogP 7.72, HBA 5, HBD 0, PSA 71.97, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccc(C)cc2)CC1
InChIKey: BUVLLJAEOMKZLG-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 9359 nM (pChEMBL 5.03000020980835)
Descriptors: MW 693.75, ALogP 8.43, HBA 5, HBD 0, PSA 62.74, QED 0.22
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Cc2ccc(C)cc2)CC1
InChIKey: UGOBSNLODIDGBX-FJQKOURKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 25801 nM (pChEMBL 4.590000152587891)
Descriptors: MW 675.71, ALogP 8.13, HBA 4, HBD 0, PSA 62.74, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccc2C)CC1
InChIKey: KYOBOSZJOKMKJJ-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 6599 nM (pChEMBL 5.179999828338623)
Descriptors: MW 677.69, ALogP 7.72, HBA 5, HBD 0, PSA 71.97, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C)c2)CC1
InChIKey: NNYBMIMILLXQEE-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 677.69, ALogP 7.72, HBA 5, HBD 0, PSA 71.97, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: PBAFENQQEGSNSZ-PPTMTGTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2764 nM (pChEMBL 5.559999942779541)
Descriptors: MW 698.1, ALogP 8.07, HBA 5, HBD 0, PSA 71.97, QED 0.22
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: FSQASQOJTNNRPR-PPTMTGTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 698.1, ALogP 8.07, HBA 5, HBD 0, PSA 71.97, QED 0.22
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: UIIQUOZDFVBABA-PPTMTGTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 4112 nM (pChEMBL 5.389999866485596)
Descriptors: MW 698.1, ALogP 8.07, HBA 5, HBD 0, PSA 71.97, QED 0.22
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccc2C#N)CC1
InChIKey: BKHLHGZXHVGERU-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 8714 nM (pChEMBL 5.059999942779541)
Descriptors: MW 688.67, ALogP 7.28, HBA 6, HBD 0, PSA 95.76, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)c2)CC1
InChIKey: YPTGEJIJEFLLGC-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 688.67, ALogP 7.28, HBA 6, HBD 0, PSA 95.76, QED 0.23
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: GUFVTKTWKYLOQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human mTOR by LanthaScreen Kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 349.4, ALogP 2.99, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human mTOR by LanthaScreen Kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.37, ALogP 1.98, HBA 9, HBD 2, PSA 130.9, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21
InChIKey: CSEOONOVPLSZSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 294.32, ALogP 2.8, HBA 7, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(C(F)(F)F)c(NC(=O)c2ccccc2)c1
InChIKey: CCCMMGJIXOMUTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: DKTRHHBNSNEPKV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.31, ALogP 2.46, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: DSFIJTZBFXAVRV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 266.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 314.34, ALogP 2.85, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: JDZUEQCULNQRQU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.34, ALogP 2.85, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: WKRWYFJYXXBWLI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.34, ALogP 2.91, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRHRACKJKBOJEI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: CNQMONFWJQCMJW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 316.31, ALogP 2.08, HBA 5, HBD 3, PSA 96.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: BRRUGOHQKBWIIK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1Cl
InChIKey: ZHEGDDFUTGGACK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 699.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: DSWXYOCCSDFQSQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.18, ALogP 3.37, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc(-c2ccccc2)c1
InChIKey: KQAHKTLUWYOFMM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 289.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: KZDIIWXOZJOZET-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.34, ALogP 2.47, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1
InChIKey: DFZIVCDTMKHRDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 182.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 300.31, ALogP 2, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2Cl)cc1
InChIKey: ZYQYZHLRFTUUIF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1
InChIKey: LRBWQUWEXVLAOU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 378.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.83, ALogP 4.29, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HVDKZEVLVRMKJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 396.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: CNGUERNKNNKCCR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 979.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NRHLTNNRCQOFMH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 234.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.15, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: ZGTBYDSLIIMNMC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 393.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.7, ALogP 2.62, HBA 5, HBD 3, PSA 121.57, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UYUPOQDZJBPUTQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.6, ALogP 4.02, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CWISRDFYKNBKMA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.41, ALogP 4.12, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2ccccc2n1
InChIKey: RLBGLCXAYWCPDM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 8205 nM (pChEMBL 5.090000152587891)
Descriptors: MW 188.19, ALogP 1.35, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1
InChIKey: IGVRDNCZCPXENL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 268.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.29, ALogP 2.39, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NO)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: NFEAFZINXHGOQE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.37, ALogP 1.92, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): CC1Sc2ccc(C(=O)NO)cc2NC1=O
InChIKey: GIAXUWZVCYGXKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C1CCSc2ccc(C(=O)NO)cc2N1
InChIKey: IHRMVRSHVCKOFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): CCOC(=O)CNC(=O)NCc1ccccc1
InChIKey: JOGHOEBNQXZSDF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 236.27, ALogP 1.05, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)NCc1ccc(-c2ccncc2)cc1
InChIKey: UQMUJKWUTLTIJG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 313.36, ALogP 2.11, HBA 4, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CCOC(=O)CNC(=O)NCc1cccc(-c2ccncc2N)c1
InChIKey: BMVIHQIQLWPWDF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 328.37, ALogP 1.69, HBA 5, HBD 3, PSA 106.34, QED 0.7