lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Binding constant for SGK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding constant for PRKCQ kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Binding constant for SRPK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Binding constant for PRKG1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Binding constant for EIF2AK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Binding constant for PRKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Hormonally up-regulated neu tumor-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P57058
Assay: Binding constant for HUNK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding constant for MST2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Binding constant for ULK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for MST1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding constant for SLK kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Binding constant for TESK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Binding constant for ICK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding constant for TYRO3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Microtubule-associated serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H9
Assay: Binding constant for MAST1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Binding constant for VRK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding constant for IRAK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding constant for DLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Binding constant for TAOK2 kinase domain
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Binding constant for YSK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Binding constant for TAOK3 kinase domain
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding constant for CAMKK2 kinase domain
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BX84
Assay: Binding constant for TRPM6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding constant for MAP4K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: SNF-related serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRH2
Assay: Binding constant for SNRK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Binding constant for MAP3K2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding constant for RIOK2 kinase domain
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Binding constant for PLK2 kinase domain
Measurement: Kd = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET(V804L) kinase domain
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET(V804M) kinase domain
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding constant for CIT kinase domain
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Binding constant for RIPK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Binding constant for IRAK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Binding constant for TAOK1 kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: Binding constant for NDR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Binding constant for HIPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Binding constant for NEK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: VRTNUMBPIBDYLD-BURNTYAHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 645.72, ALogP -2.8, HBA 8, HBD 10, PSA 273.8, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AXPXTJPQSSUWFY-KJJMTIBFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: YMUBVNOOHWSKFS-MYGLTJDJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: NCRTXTOOWLTIEL-LRSLUSHPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: OSJUGTDOLQDPEG-CWBXHPNXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: KOSFSUYNKQIHHY-BJESRGMDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: HFSFLGRKJKFEHR-CWBXHPNXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: BUJLFEPBWLGNBZ-NEWJYFPISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 687.8, ALogP -1.78, HBA 8, HBD 7, PSA 247.43, QED 0.08
Compound (SMILES): CCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: SWLVOEWTHNCIDF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: QSAXYXZBPFYFMV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: XORHKQBNMFEJKZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 338.16, ALogP 4.94, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: HOPCRSLMIVRJDL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.16, ALogP 4.89, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: ZFBFICSZKAYMMA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UMMILIJIYFWZHO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: PKFRRJSAWUWWHN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UUHYJYZVUFBGMW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(C3CCCCC3)nn2)c(Cl)c1
InChIKey: GVROTPJHPVHTKV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.2, ALogP 5.64, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(CCCCl)nn2)c(Cl)c1
InChIKey: CVZWKJSPJYNXCC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.58, ALogP 4.76, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(-c3ccccc3)nn2)c(Cl)c1
InChIKey: BIFRWXWQOHESSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2nncc2-c2ccccc2)c(Cl)c1
InChIKey: QMZUSVDSLQQUJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Nc1c(-c2ccccc2)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PBZAEFOIGADQGW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.17, ALogP 4.84, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): C#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1
InChIKey: HDIDQXQPKFTVHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 294.19, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): C#Cc1ccc(-n2nncc2CCCC)cc1
InChIKey: WYIVVYNLIRBIMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 225.29, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIKey: PJWPWYMCLCQLBD-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: KWCDETUHFZCWEV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIKey: XJWOWBGWORGKJS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl
InChIKey: JOZVKTPIHGTDAV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCCc1cn(-c2ccc(Br)cc2)nn1
InChIKey: QPQJBKGFJXNKHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(Br)cc1
InChIKey: QAPNXDDYQZEKGF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIKey: PHXZSQYQQURPKJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 269.27, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.85
Compound (SMILES): CCCCc1cn(-c2c(Cl)cccc2Cl)nn1
InChIKey: BYUYPLVCRBNOSV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cccc1Cl
InChIKey: YWBDXABNUZCLFT-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human platelets adhesion to collagen 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: JSQFOUMIWIGWDW-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 633.41, ALogP 2.82, HBA 5, HBD 5, PSA 171.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: HIBSFZGVQCRXBV-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 603.56, ALogP 1.99, HBA 5, HBD 6, PSA 187.42, QED 0.09
Compound (SMILES): NCCCCCCN(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: UXALQPRPQYILAB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.4, ALogP 5.22, HBA 4, HBD 2, PSA 92.66, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: TYIVCKPBPCBXRJ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 576.36, ALogP 3.62, HBA 4, HBD 5, PSA 137.33, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: BTNIEEZBAKYWSE-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 516.65, ALogP 1.97, HBA 4, HBD 7, PSA 168.91, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1
InChIKey: YBNTYYLISGNKJM-VJBMBRPKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 617.41, ALogP 3.31, HBA 5, HBD 6, PSA 149.36, QED 0.12