lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: NMDJNMNYSAUHMK-LAJOHXGESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.56, ALogP 2.29, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: QKWIRXQSMSQMFS-AJPVDBLTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 221.3, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2CS1(=O)=O
InChIKey: GBYCDBFSAXCWDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 461.93, ALogP 1.86, HBA 6, HBD 2, PSA 111.71, QED 0.66
Compound (SMILES): CC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: YQYMAYUQUXDUNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.96, ALogP 2.77, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): CN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: SIWAQIAXQNZGEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447, ALogP 3.75, HBA 5, HBD 0, PSA 56.75, QED 0.7
Compound (SMILES): COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIKey: UBTVSFFSPMDFDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466.03, ALogP 4.88, HBA 6, HBD 0, PSA 46.42, QED 0.52
Compound (SMILES): COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: GRKOQLWARQVTPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 491.06, ALogP 3.76, HBA 6, HBD 0, PSA 65.98, QED 0.64
Compound (SMILES): COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: KBJXKLULHUAKPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.08, ALogP 4.15, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCCN4CCCS(C)(=O)=O)CC3)cc2CS1(=O)=O
InChIKey: BRXPEZGPMOEOCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 553.15, ALogP 3.55, HBA 7, HBD 0, PSA 90.89, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: ZFBNRSHAOSUFDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.48, ALogP 3.39, HBA 5, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): CN1c2ccc(-c3cncc(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: DMIAAAUSYPPGHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.51, ALogP 2.27, HBA 5, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: MOARLOGPIPTREO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 407.45, ALogP 3.37, HBA 6, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CN1c2ccc(-c3cncc(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: CPYTXFOZVKULHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 432.48, ALogP 2.25, HBA 6, HBD 1, PSA 91.84, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: RJZUGXNAXUOKRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.95, ALogP 3.49, HBA 6, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: GHHDMQJYDMQTDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 495.03, ALogP 3.73, HBA 7, HBD 3, PSA 109.3, QED 0.5
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: GQWMRZZYHJLZFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.98, ALogP 2.37, HBA 6, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: PSLTXNZIRUGQOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 445.52, ALogP 1.86, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: NCIRPZWSTPFOGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 447.49, ALogP 1.83, HBA 7, HBD 2, PSA 117.86, QED 0.72
Compound (SMILES): CN(C)c1nn(C)c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: AKRQDWCCIMBUAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.96, ALogP 3.46, HBA 6, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): CN1CNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIKey: MMTZCTUXVCJRSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 436.95, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): CC(C)n1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: MLTSNXSYHSYGAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 465, ALogP 4.54, HBA 6, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): CC(C)n1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: KGLDQVUADAKWIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.96, ALogP 4.02, HBA 6, HBD 2, PSA 89.07, QED 0.64
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2
InChIKey: QLMIHYKKDODCRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 451.96, ALogP 3.36, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1C
InChIKey: IZIZTVUBBXGCPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 435.96, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIKey: GCMACTQBSNIQGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 432.93, ALogP 2.76, HBA 5, HBD 2, PSA 91.4, QED 0.76
Compound (SMILES): Nc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: ZVSGCPGPQNLKLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.88, ALogP 2.97, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: ZNMSRFYDOSAZLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 448.93, ALogP 2.76, HBA 6, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: TYCOTTAYUVNCMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.9, ALogP 2.98, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): CC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1
InChIKey: NALGKDPHSMQYFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 459.96, ALogP 2.57, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)CNC4=O)cc2)cn1
InChIKey: SOGOUJPVOZWDFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.93, ALogP 2.39, HBA 6, HBD 2, PSA 92.15, QED 0.64
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O
InChIKey: QCGCKUCRBUABID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.93, ALogP 3.32, HBA 6, HBD 1, PSA 94.97, QED 0.66
Compound (SMILES): CN(C)CCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(=O)(=O)N3C)CC1
InChIKey: AKMUJHSPPZVLAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 474.03, ALogP 3.74, HBA 6, HBD 0, PSA 80.54, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: HOFCDHUGGVZPCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 455.48, ALogP 4.27, HBA 5, HBD 1, PSA 63.05, QED 0.64
Compound (SMILES): CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: RDVHTWWUICGUOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 480.51, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: OMUNPUZBDSTLJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.46, ALogP 4.25, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc3c(N)n[nH]c3c2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: CGELUDGKNGUGSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.9, ALogP 2.55, HBA 6, HBD 4, PSA 125.95, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: UXSVDQPKNXQICD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.92, ALogP 3.46, HBA 7, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: YWHDHVUZZPMSQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.95, ALogP 2.34, HBA 7, HBD 2, PSA 117.86, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: WLNUDRFOSHWBNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.92, ALogP 2.56, HBA 7, HBD 3, PSA 118.17, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: NAVWVDFKHIIIDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 470.5, ALogP 3.86, HBA 6, HBD 2, PSA 89.07, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: FZQAZSRDRZGHTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.47, ALogP 3.83, HBA 7, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CNc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: UWTMXZFDTBHJPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.91, ALogP 3.43, HBA 5, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): Cn1nc(N)c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc21
InChIKey: LLNFBSQVFXOHIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): CN1C(=O)NC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIKey: OSUSJQOYNWQHEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 450.93, ALogP 3.32, HBA 6, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)ccc21
InChIKey: UYMBYVWSBPECIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 412.88, ALogP 2.95, HBA 7, HBD 2, PSA 98.3, QED 0.67
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1
InChIKey: ZJGOYWHNZTVYMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.53, ALogP 3.46, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): Cn1c(=O)n(C)c2cc3c(cc21)CCCC(NCCCc1ccccc1)C3
InChIKey: POELJSDUJBIBGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN2B expressed in mouse L(tk-) cell membranes incubated for 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.51, ALogP 3.35, HBA 4, HBD 1, PSA 38.96, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LEEJHOACAWNXOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.34, ALogP 4.52, HBA 2, HBD 2, PSA 33.29, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIKey: JKQVMFHBHLKJPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.76, ALogP 5.17, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2)ccc1Cl
InChIKey: RCOAMPMLMBJXBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.76, ALogP 4.06, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2Cl)ccc1Cl
InChIKey: IBWBAYYFGFQDBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.21, ALogP 4.71, HBA 3, HBD 2, PSA 67.2, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIKey: UBVMTPRYVQXYNB-FPYGCLRLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.31, ALogP 3.03, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)c1cc2n(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIKey: WGPLRYUJBOMVDZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.3, ALogP 3.17, HBA 5, HBD 1, PSA 80.12, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: GEGBCHKEQGHEFJ-KPKJPENVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.43, ALogP 3.72, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccnc1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RTGNUIAVWAMCQH-VMPITWQZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.39, ALogP 3.34, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CC1(C)Cc2cccc(OCCNC(=O)/C=C/c3cccnc3)c2O1
InChIKey: XVXUXVSIGIAJOJ-CMDGGOBGSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 338.41, ALogP 3, HBA 4, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1cccnc1
InChIKey: KEEQISCBBPIAAF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.9, ALogP 3.23, HBA 5, HBD 2, PSA 97.39, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccnc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1
InChIKey: LAZBDPUNVGYGEK-FPYGCLRLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.5, ALogP 3.7, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): O=C(c1cc(-c2cccnc2)n[nH]1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: QCMQNEROUFDCPI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.44, ALogP 2.55, HBA 4, HBD 2, PSA 97.98, QED 0.55
Compound (SMILES): O=C(NCCOc1ccc2ccccc2c1)NCc1cccnc1
InChIKey: DCUPWVDTRDSCHH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.38, ALogP 3.11, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CCCCc1ccc(NC(=O)C2CC2c2cccnc2)cc1
InChIKey: CQMHRXNSZNJXJI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.4, ALogP 4.17, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(c1cc(-c2cccnc2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NXRQNGNCCWMHBD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM as substrate assessed as NMN formation preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.52, ALogP 4.02, HBA 4, HBD 1, PSA 65.12, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccccc3c2=O)cc1
InChIKey: GDBJXUIYPMGZBE-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 702.86, ALogP 9.05, HBA 5, HBD 0, PSA 47.36, QED 0.08
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1-c1cccs1
InChIKey: OCMKUGRJEPXHQQ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 637.77, ALogP 8.27, HBA 5, HBD 0, PSA 44.12, QED 0.11
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1-c1ccccc1
InChIKey: AOJGJJQDGOAOTB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 631.74, ALogP 8.21, HBA 4, HBD 0, PSA 44.12, QED 0.11
Compound (SMILES): CNc1ccc(-n2nc(-c3ccc(OCCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccccc3c2=O)cc1
InChIKey: WKXPEFZPEJMHOM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 660.78, ALogP 8.25, HBA 5, HBD 1, PSA 56.15, QED 0.11
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1-c1ccc2ccccc2c1
InChIKey: PXURBLKZZQMOHM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 681.8, ALogP 9.36, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[P+](C4CCCCC4)(C4CCCCC4)C4CCCCC4)cc3)c3ccccc3c2=O)cc1
InChIKey: AMBKBVPCPKJQBT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 721, ALogP 12.07, HBA 5, HBD 0, PSA 47.36, QED 0.1
Compound (SMILES): CC(C)Cn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIKey: VDOGRODDBMYDND-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 26050 nM (pChEMBL 4.579999923706055)
Descriptors: MW 611.75, ALogP 7.87, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CC1
InChIKey: CDONIOUMKFCNRI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 23050 nM (pChEMBL 4.639999866485596)
Descriptors: MW 609.73, ALogP 7.63, HBA 4, HBD 0, PSA 44.12, QED 0.11
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CCC1
InChIKey: HIHLCWPKKNEQIN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 21540 nM (pChEMBL 4.670000076293945)
Descriptors: MW 623.76, ALogP 8.02, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CCCCC1
InChIKey: XVLZZGZLCWFBLX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 16140 nM (pChEMBL 4.789999961853027)
Descriptors: MW 651.81, ALogP 8.8, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1Cc1ccccc1
InChIKey: UPDSIVAKOCEYDC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S human proteasome assessed as Suc-LLVY-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 645.76, ALogP 8.26, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): C[C@]12CC[C@H]3C[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YGGNXTLCAJRJCG-XHSSWRBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]-androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.46, ALogP 4.84, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: RHKHISPXHVJNPF-QXROXWLYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]-androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.43, ALogP 4.12, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HJTUINCBGMVXOB-LNMJFAINSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]-androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.4, ALogP 4.01, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCc3cccc4ccccc34)cc21
InChIKey: ITOSIMOMLYNQCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.65, ALogP 6.6, HBA 3, HBD 0, PSA 15.71, QED 0.22
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOSCc3cccc4ccccc34)cc21
InChIKey: RZUABGMPSLZUPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.72, ALogP 7.24, HBA 4, HBD 0, PSA 15.71, QED 0.14
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21
InChIKey: DHFNHCUTHIREFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21
InChIKey: MTXKCUBGCBAAFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21
InChIKey: WSWUZLYXIOLXMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 518.7, ALogP 6.87, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCc3cccc4ccccc34)cc21
InChIKey: RQLIAFKQNIIAMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.73, ALogP 6.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21
InChIKey: UPYIDQGFWFRRPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 548.73, ALogP 6.49, HBA 5, HBD 0, PSA 34.17, QED 0.15
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCSc3cccc4ccccc34)cc21
InChIKey: UKNJXYAJFUVUPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.8, ALogP 7.21, HBA 5, HBD 0, PSA 24.94, QED 0.1
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: CGQPKKXTYWMHQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 569.79, ALogP 7.57, HBA 4, HBD 0, PSA 18.95, QED 0.15
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: MNSWHLYZMLDYRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 627.87, ALogP 7.98, HBA 5, HBD 0, PSA 28.18, QED 0.11
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCc3cccc4ccccc34)cc21
InChIKey: YWUIURMXEQXMRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.68, ALogP 7.18, HBA 3, HBD 0, PSA 15.71, QED 0.22
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)c3ccccc3n2)cc1
InChIKey: NKVCSDVOYZWPHT-XDHOZWIPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2)nc2ccccc12
InChIKey: TVAYXXJFBXMYNZ-WOJGMQOQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc3c(NCCN4CCOCC4)cccn23)cc1OC
InChIKey: UFLFWXBYLDXYNM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Competitive inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 383.45, ALogP 2.16, HBA 8, HBD 1, PSA 73.15, QED 0.67
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: BOOROEDYUBEHOH-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.56, ALogP 2.82, HBA 7, HBD 3, PSA 129.47, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: XSRLKVPNDGGLCH-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.6, ALogP 3.08, HBA 7, HBD 3, PSA 129.47, QED 0.5
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: HNIKKHODIZOTRI-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.57, ALogP 2.83, HBA 7, HBD 3, PSA 129.47, QED 0.53
Compound (SMILES): CN(C)CC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: AYRNUIDFFNFELA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.65, ALogP 3.68, HBA 7, HBD 2, PSA 106.69, QED 0.51
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: IIALFTYNTCYIML-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.62, ALogP 3.44, HBA 7, HBD 2, PSA 106.69, QED 0.55
Compound (SMILES): CN(C)C1(C(=O)Nc2ccccc2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: PERUSYKRJXRDST-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 418.55, ALogP 3.38, HBA 5, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): CN(C)C1(C(=O)Nc2ccc(F)cc2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: YDQAHDMMKNYRCW-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.54, ALogP 3.52, HBA 5, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): CN(C)C1(C(=O)Nc2cccc(F)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: SYBULHVKMWRDDE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.54, ALogP 3.52, HBA 5, HBD 2, PSA 77.15, QED 0.65