lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: YTMOJRFDMQVJGK-UYJCGHJYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.823 nM (pChEMBL 9.09000015258789)
Descriptors: MW 4050.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SYGMFDWVXIFOBU-CVHNOKNFSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 4122.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GVRGDWHECZKHIP-CINJXCJGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 4054.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: PFWOJTLVNOZSGQ-RIMJLNMDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents by manual whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 4012.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: IUXTUGDAYSHYDJ-UYSYBMGHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents by automated patchXpress planar patch clamp electrophysiology assay
Measurement: IC50 = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 4443.16
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(Br)cc3)c3ccccc3n2)CC1
InChIKey: FVURRBVVEFEGAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from dopamine D3 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 570.88 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.33, ALogP 3.25, HBA 6, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(CCO)CC2)cc1
InChIKey: BMTFUCNZAFBJOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.39, ALogP -0.52, HBA 5, HBD 3, PSA 115.97, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: GSZBDTPVSJYAAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.91, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ROAIPIWKUYZYIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 360.44, ALogP 1.69, HBA 4, HBD 2, PSA 95.74, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: XXWASMOYJXNFBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 378.43, ALogP 1.83, HBA 4, HBD 2, PSA 95.74, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: MZZXOTHWXMXLDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.88, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LQYJQMIXCYVLKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 394.88, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: LBRAGTDNUYBWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.33, ALogP 2.99, HBA 4, HBD 2, PSA 95.74, QED 0.78
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: PJGIZSKNZNTQMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.46, ALogP 4.53, HBA 6, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FEYMWTKZTZABTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.49, ALogP 4.99, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: JBPBNXCKEHXPOS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.52, ALogP 5.38, HBA 6, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FXYAYKHUOYATRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.54, ALogP 5.77, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IZPYRHJDUKTQPR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.53, ALogP 5.52, HBA 6, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VWCSBXLDSKERLY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.52, ALogP 4.35, HBA 7, HBD 3, PSA 104.96, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JMMFXXPAQAEXJE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 558.61, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IQIXKGNNKIOWHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.57, ALogP 6.16, HBA 6, HBD 2, PSA 84.73, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DXELIKRBLYYPBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.56, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BCUJRVQSIFNOKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.58, ALogP 5.94, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: RYRJMKWBLGRMAT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCOCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: QJYIYSNZNFDPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.55, ALogP 4.79, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: DZUJRYCKJKNKKG-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: ITCAWABLQWNRDC-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: SDONYPAESJRRLK-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Nc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: RTCQEPISOSWPPZ-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 266.35, ALogP 2.33, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: OHBAZOHOVFYCFY-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIKey: KPVBKZCVLOWIBI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: SPNYYOAZNYEFFR-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Nc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: ZFGBGFZJMOWQLH-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 266.35, ALogP 2.33, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): COc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: MTXSKMIYEOQGMK-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cncnc6)nc54)CC3)nc2N1
InChIKey: VVKPYCRUFDVEOY-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 528.57, ALogP 1.96, HBA 11, HBD 2, PSA 136.39, QED 0.35
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Cl)nc54)CC3)nc2N1
InChIKey: OTIXAUHGUCYHBD-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.95, ALogP 2.03, HBA 8, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1Cl
InChIKey: NXNCVAQPAVCKBK-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.93, ALogP 3.15, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cccnc6)nc54)CC3)nc2N1
InChIKey: OFHHNHGRVODFKG-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 527.59, ALogP 2.56, HBA 10, HBD 2, PSA 123.5, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: ULQVOSFGFYDDOI-HXUWFJFHSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 404.5, ALogP 4.28, HBA 6, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(C(F)(F)F)cc3)CO2)cc1
InChIKey: CWMNOKNVRDNOMV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.45, ALogP 4.76, HBA 5, HBD 3, PSA 88.74, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: SRIRSXLHDKCIBH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.55, ALogP 4.94, HBA 5, HBD 3, PSA 88.74, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: PJGIZSKNZNTQMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.46, ALogP 4.53, HBA 6, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FEYMWTKZTZABTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.49, ALogP 4.99, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: JBPBNXCKEHXPOS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.52, ALogP 5.38, HBA 6, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FXYAYKHUOYATRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 518.54, ALogP 5.77, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IZPYRHJDUKTQPR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.53, ALogP 5.52, HBA 6, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VWCSBXLDSKERLY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.52, ALogP 4.35, HBA 7, HBD 3, PSA 104.96, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JMMFXXPAQAEXJE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 558.61, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IQIXKGNNKIOWHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.57, ALogP 6.16, HBA 6, HBD 2, PSA 84.73, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DXELIKRBLYYPBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.56, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BCUJRVQSIFNOKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.58, ALogP 5.94, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: RYRJMKWBLGRMAT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCOCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: QJYIYSNZNFDPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.55, ALogP 4.79, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: DZUJRYCKJKNKKG-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: ITCAWABLQWNRDC-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: SDONYPAESJRRLK-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: OHBAZOHOVFYCFY-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIKey: KPVBKZCVLOWIBI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: SPNYYOAZNYEFFR-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86