lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK L1196M mutant (unknown origin)
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of SLC34A2-ROS1 (unknown origin) expressed in human HCC78 cells assessed as reduction in cell viability
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: ROS1-SDC4 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P31431
Assay: Inhibition of SDC4-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ROS1-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ROS1-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of native EML4-ALK (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK T1151Tins mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152P mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK I1171N mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174C mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174V mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK V1180L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1198F mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK D1203N mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206F mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK E1210K mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of SLC34A2-ROS1 fusion protein expressed in human HCC78 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS (CHIMERIC PROTEIN), Mus musculus
UniProt: P04441
Assay: Inhibition of CD74-ROS1 expressed in mouse BaF3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS (CHIMERIC PROTEIN), Mus musculus
UniProt: P04441
Assay: Inhibition of CD74-ROS1 expressed in mouse NIH3T3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein/Proto-oncogene tyrosine-protein kinase ROS (CHIMERIC PROTEIN), Mus musculus
UniProt: Q8BH60
Assay: Inhibition of FIG-ROS1 short isoform fusion protein expressed in mouse NIH3T3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein/Proto-oncogene tyrosine-protein kinase ROS (CHIMERIC PROTEIN), Mus musculus
UniProt: Q8BH60
Assay: Inhibition of FIG-ROS1 long isoform fusion protein expressed in mouse NIH3T3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused NPM1-ALK (1 to 680 residues) expressed in baculovirus expression system using Srctide as substrate measured after 1 hr by off-chip mobility shift assay relative to control
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) transformed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) transformed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) expressed in mouse 3T3 cells assessed as growth inhibition measured after 2 days by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse 3T3 cells assessed as growth inhibition measured after 2 days by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK F1174L mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK C1156Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK G1269A mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK S1206Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK L1152R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK G1202R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK 1151Tins mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 3039 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): Cc1ccccc1C1=N/C(=C/c2cccs2)C(=O)O1
InChIKey: UMHDIRZIQPSSFM-UKTHLTGXSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 39142 nM (pChEMBL 4.409999847412109)
Descriptors: MW 269.32, ALogP 3.4, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 9097 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)o1
InChIKey: MDUAZIPHBQHGOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.24, ALogP 1.52, HBA 5, HBD 1, PSA 78.68, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIKey: HTPIIGRHHUDSMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccncc1
InChIKey: FIRWVKCMAHZNJB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.49, ALogP 2.49, HBA 7, HBD 1, PSA 91.04, QED 0.62
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2
InChIKey: NANQLWDUWSXNND-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.29, ALogP 4.21, HBA 2, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1
InChIKey: XOOFZRUETPNNHN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: YSMSWDDIASQMJQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.76, ALogP 2.92, HBA 5, HBD 1, PSA 114.58, QED 0.65
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1
InChIKey: VFHZXZJVSNFWAY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.41, ALogP 1.95, HBA 7, HBD 1, PSA 111.24, QED 0.56
Compound (SMILES): COC(=O)CCCNc1ncccc1[N+](=O)[O-]
InChIKey: PVJANZWQINAFQX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.23, ALogP 1.35, HBA 6, HBD 1, PSA 94.36, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: QRRLVZBLKSOSPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.35, ALogP 2.66, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21
InChIKey: XTMGCJMNHNWVDI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.2, HBA 5, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): C/C=C/c1ccc(OCCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1
InChIKey: DYZRHGJGNVYZCH-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 3.22, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC1(C)C
InChIKey: AKYZYSDSIOURDX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.32, ALogP 3.12, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O
InChIKey: OBYJCFCZCURZPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.85, ALogP 2.77, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: ZBSXVCICMBDFDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.33, ALogP 1.14, HBA 5, HBD 1, PSA 86.63, QED 0.91
Compound (SMILES): OC1(c2cccnc2)CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: LTWFBNRJPKVAEA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 1.6, HBA 7, HBD 1, PSA 79.96, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)c4ccco4)n3n2)cc1
InChIKey: CCLHEJYXQBGCKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.4, ALogP 3.64, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIKey: WYQBCCYUNHYXTC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.86, ALogP 5.68, HBA 5, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1
InChIKey: XJKVHDLUUJXJGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.51, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIKey: UQVHPJOEBDUZIY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: OUETVWDFEBXIJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.28, ALogP 4.97, HBA 2, HBD 2, PSA 61.44, QED 0.72