lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(Cl)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: ZMERRKOMKGRIGF-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.32, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1
InChIKey: UTHVPWUPYFPHRB-NRFANRHFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.9, ALogP 6.11, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: MIXIIJCBELCMCZ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 442.52, ALogP 5.63, HBA 5, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCNC1
InChIKey: MTQSVWHXZKFABK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 446.39, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CCN1CCCC(NC(=O)c2c(OC)cc(C(F)(F)F)cc2C(F)(F)F)(c2ccccc2)C1
InChIKey: HKSXUEKYNSABNS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.45, ALogP 5.47, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C(C)C)C1
InChIKey: YNWJRJQSOJHFAQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.47, ALogP 5.86, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C2CCCC2)C1
InChIKey: WXDZHXSCSPJUOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.51, ALogP 6.4, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(CC2CC2)C1
InChIKey: ZQTLLEQBUNKYFU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.48, ALogP 5.86, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(Cc2ccccc2)C1
InChIKey: MATNFYHKYBREMY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 536.52, ALogP 6.65, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C(C)=O)C1
InChIKey: NTCBLTYNLOLQSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.43, ALogP 5, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C(=O)c2ccccc2)C1
InChIKey: ZPAWHCDJVYCCIO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.5, ALogP 6.29, HBA 3, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(S(C)(=O)=O)C1
InChIKey: BWNARJPLYXQWQS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.48, ALogP 4.41, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1cccc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: OJRZZWFUZJCQPX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.42, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: OTBDMFJWWASBDF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 392.42, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(c2ccccc2)C1
InChIKey: QMPUPYNDKXBPIU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.39, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)C1
InChIKey: GHYQVCVNUSSGJV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2C#N)(c2ccccc2)C1
InChIKey: VPXQWUOBBYEJKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 3.93, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2F)(c2ccccc2)C1
InChIKey: AOWDALJRPQJRED-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: LFYCGQDNDXHJED-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.42, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2Br)(c2ccccc2)C1
InChIKey: QTLISNUANNWWKH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.29, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CSc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: FFFDRLLGOBXVQM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.49, ALogP 4.78, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(Cl)cc2Cl)(c2ccccc2)C1
InChIKey: OFBDCHBDDZEHBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.29, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(F)cc2)CCCN(C)C1
InChIKey: AXSDJZNNMAFGFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.51, ALogP 4.93, HBA 4, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(Cl)cc2)CCCN(C)C1
InChIKey: XPSDBMWKCVHNDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.96, ALogP 5.44, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(C)cc2)CCCN(C)C1
InChIKey: KPUKJKPVTUFOIZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.54, ALogP 5.1, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): COc1ccc(C2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1
InChIKey: IWEKXLBSCXDRCW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.54, ALogP 4.8, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(F)c2)CCCN(C)C1
InChIKey: WSDWOZPNLCJMKD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 456.51, ALogP 4.93, HBA 4, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(Cl)c2)CCCN(C)C1
InChIKey: UYENSJKQYVGURU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.96, ALogP 5.44, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cccc(C2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)c1
InChIKey: LXJVTENXTCKJIN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.54, ALogP 4.8, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccnc2)CCCN(C)C1
InChIKey: PZIFHCXHABMWST-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.5, ALogP 4.18, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccncc2)CCCN(C)C1
InChIKey: AOJMPJCAMYPJRB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.5, ALogP 4.18, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(F)cn2)CCCN(C)C1
InChIKey: VMCCWWHYBWCZMI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 457.49, ALogP 4.32, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cnccn2)CCCN(C)C1
InChIKey: JGUZOZGMECQJGD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 440.49, ALogP 3.58, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ncccn2)CCCN(C)C1
InChIKey: GCBVHMALPLYHIR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.49, ALogP 3.58, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccncn2)CCCN(C)C1
InChIKey: LIMSETBHVSVTFD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.49, ALogP 3.58, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIKey: ITEJBWKYJBAOCM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.42, ALogP 5.08, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(F)c2)cc1F
InChIKey: QLYGOABRPGBQNG-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 496.52, ALogP 5.49, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)ccc2F)cc1F
InChIKey: AHABCZVHHYTXPC-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 514.51, ALogP 5.63, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F
InChIKey: WLDDQYVEHGQSBJ-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.51, ALogP 5.63, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCCCCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
InChIKey: QDYKZGMVHOKXKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 674.93, ALogP 8.89, HBA 9, HBD 1, PSA 109.8, QED 0.08
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIKey: FXSQHPHHAIFUIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 650.91, ALogP 7.81, HBA 6, HBD 1, PSA 79.11, QED 0.12
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIKey: HHJGRBDKYZTYNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 receptor
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 628.9, ALogP 7.14, HBA 6, HBD 0, PSA 56.33, QED 0.16
Compound (SMILES): CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)NCCCCCCOc4cccc5c4CCCC5CCCN4CCN(C5CCCCC5)CC4)c4ccccc4C3(C)C)c(=O)oc2c1.[Br-]
InChIKey: WWQDHTJKNKDESR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 receptor
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 939.36, ALogP 12.2, HBA 7, HBD 1, PSA 81.27, QED 0.04
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CC1
InChIKey: KMQXLJOONXXRBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.33, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIKey: NKLTUBXOEGMKJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.24, ALogP 3.99, HBA 2, HBD 2, PSA 53.09, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: JKKPFWORWQCCMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.32, ALogP 5.05, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RUCDTKJUELSMCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.32, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
InChIKey: FQHADSJCOQHCSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 335.49, ALogP 6.08, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCn1c(=O)c2ccc(C)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WEEFZEOKMASQCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.38, ALogP 5.58, HBA 3, HBD 1, PSA 42.23, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KBOKCQLFWLAHHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.79, ALogP 5.92, HBA 3, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2ccc(C(F)(F)F)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CNIHDOCBBKKKMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.35, ALogP 6.29, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: FTIWKFVIWFZGBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.35, ALogP 4.97, HBA 4, HBD 2, PSA 62.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1cccc(C)c1)=C1/C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-RFBIWTDZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccccc2Cl)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: WOPVDXKRTZIBFV-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): O=S(=O)(Nc1cc(SCc2nnn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1
InChIKey: SQENRXVZLYYYST-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.58, ALogP 4.94, HBA 8, HBD 3, PSA 130.09, QED 0.2
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIKey: CEXOZTDCFRDYOU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 453.54, ALogP 5.07, HBA 5, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2c1O
InChIKey: STVMIXLVZWQSAA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 453.54, ALogP 5.07, HBA 5, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GKYKQIMOHSMRSO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 86980 nM (pChEMBL 4.059999942779541)
Descriptors: MW 482.38, ALogP 4.59, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC
InChIKey: OMKBCMGEXLSXCV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 496.4, ALogP 4.68, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): COc1c(SCC(N)=O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: VWBJOXVNNTZTNJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 481.39, ALogP 3.99, HBA 5, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: LDKXKPXMNXCPOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc12
InChIKey: GXBTYQWJRDTUMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1c(CCCCO)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: RLINZFLJHBERBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 464.38, ALogP 4.73, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(=O)Oc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: CSDWYRAOWGFXHX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 33970 nM (pChEMBL 4.46999979019165)
Descriptors: MW 510.39, ALogP 4.51, HBA 6, HBD 2, PSA 109.77, QED 0.27
Compound (SMILES): COc1c(I)cc(C=O)c2ccccc12
InChIKey: YZBDTDDJLMKGKE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.11, ALogP 3.27, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(c3ccccc3)C2)cc1
InChIKey: XDPGDIUQGLHHQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 569.76, ALogP 5.46, HBA 6, HBD 2, PSA 77.04, QED 0.27
Compound (SMILES): Cc1ccc(C2CC(c3ccc(N(C)C)cc3)=NN2c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1
InChIKey: WTDCITYAOVFRGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.78, ALogP 5.77, HBA 6, HBD 2, PSA 77.04, QED 0.26
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(c3ccccc3Cl)C2)cc1
InChIKey: QQYYCLHUDLWINO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 604.2, ALogP 6.11, HBA 6, HBD 2, PSA 77.04, QED 0.24
Compound (SMILES): CCCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(N(C)C)cc3)CC2c2ccccc2)cc1
InChIKey: GKATZDZIOXDRAA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.74, ALogP 5.06, HBA 6, HBD 2, PSA 77.04, QED 0.29
Compound (SMILES): CCCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(N(C)C)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: JOXMSJXZLXVZJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 570.18, ALogP 5.71, HBA 6, HBD 2, PSA 77.04, QED 0.25
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NC4CCCCC4)cc3)C(c3ccccc3)C2)cc1
InChIKey: TWOPZJKXVFEKDX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 561.78, ALogP 5.59, HBA 6, HBD 2, PSA 77.04, QED 0.37
Compound (SMILES): Clc1ccccc1-n1cc(-c2ccccc2)nn1
InChIKey: ADERFGAHYOBOLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 255.71, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1-n1cc(C2(O)CCCCC2)nn1
InChIKey: SBXKHQIHJQKKOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 313.32, ALogP 2.2, HBA 7, HBD 1, PSA 117.87, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(-n2cc(C3(O)CCCCC3)nn2)cc1
InChIKey: NNYFJZNBNZETJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 355.53, ALogP 5.32, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)c(Cl)c1
InChIKey: QXFWWDWTHMAGIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 291.78, ALogP 3.38, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): COc1cccc(-n2cc(C3(O)CCCCC3)nn2)c1
InChIKey: ZIJBXIFBVMFWQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 273.34, ALogP 2.43, HBA 5, HBD 1, PSA 60.17, QED 0.93
Compound (SMILES): Oc1ccc(C2=Nc3ccccc3SC(c3cccs3)C2)cc1
InChIKey: NRXLIJJQRPODDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.47, ALogP 5.81, HBA 4, HBD 1, PSA 32.59, QED 0.64
Compound (SMILES): Oc1ccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)cc1
InChIKey: ATODLNCZWPWZJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.44, ALogP 5.46, HBA 4, HBD 2, PSA 52.82, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: YGPQMFXMKKHCNZ-SOFGYWHQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.33, ALogP 1.84, HBA 6, HBD 2, PSA 119.8, QED 0.48
Compound (SMILES): COc1cccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: UWCNNPLPNWIHHP-VMPITWQZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.36, ALogP 1.94, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: DGVGLURAKIWTCE-QPJJXVBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.33, ALogP 1.84, HBA 6, HBD 2, PSA 119.8, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: AAMGHFYBPZUVNQ-FPYGCLRLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.33, ALogP 2.07, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: XTYDCDUVSAESPJ-FPYGCLRLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 358.78, ALogP 2.59, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: FAXITRGBEHCSIB-RMKNXTFCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.36, ALogP 2.24, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: HRESQKRNIZIAQQ-RUDMXATFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.36, ALogP 1.94, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: MJJUKTUICBQNBI-FPYGCLRLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.33, ALogP 1.84, HBA 6, HBD 2, PSA 119.8, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIKey: KOGRIKJYGMBXFL-RMKNXTFCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.34, ALogP 1.93, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)O/N=C/C1=CC(=O)C(C(C)C)=CC1=O
InChIKey: KRHMAJOTJVOLBI-VXLYETTFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using RRRDELMEASFADQEAKV as substrate after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.34, ALogP 2.8, HBA 5, HBD 0, PSA 72.8, QED 0.37
Compound (SMILES): CN1CCC(c2cccc3cc(S(=O)(=O)c4ccccn4)cnc23)CC1
InChIKey: CNJLQPMEVJPMIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 367.47, ALogP 3.27, HBA 5, HBD 0, PSA 63.16, QED 0.71
Compound (SMILES): CN1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIKey: PXVJEDOZGDZJQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 385.46, ALogP 2.96, HBA 5, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CC2CCCCC2)s1
InChIKey: CEKJULDMQJLSMA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally His-tagged NAMPT by TR-FRET assay in presence of PRPP
Measurement: IC50 = 0.461 nM (pChEMBL 9.34000015258789)
Descriptors: MW 483.61, ALogP 4.8, HBA 6, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CN2CC=CCC2)s1
InChIKey: GTUHHIAWNJUOAD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally His-tagged NAMPT by TR-FRET assay in presence of PRPP
Measurement: IC50 = 0.632 nM (pChEMBL 9.199999809265137)
Descriptors: MW 482.59, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.35
Compound (SMILES): CC(C)CCN(C(=O)COc1ccccc1)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: RPFABYKFPAIDRU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally His-tagged NAMPT by TR-FRET assay in presence of PRPP
Measurement: IC50 = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 455.58, ALogP 3.62, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COCC(=O)N(CCC(C)C)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: KIYWJMXCCYULHP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally His-tagged NAMPT by TR-FRET assay in presence of PRPP
Measurement: IC50 = 0.412 nM (pChEMBL 9.380000114440918)
Descriptors: MW 393.51, ALogP 2.19, HBA 7, HBD 1, PSA 89.35, QED 0.59
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)c1
InChIKey: FHLLUBJCTSMNCQ-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.47, ALogP 3.22, HBA 5, HBD 4, PSA 106.06, QED 0.66
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccccc2)n1
InChIKey: GBTUAMNNQNLQOL-PZJWPPBQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 401.51, ALogP 4.27, HBA 5, HBD 4, PSA 106.06, QED 0.49
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cccc(F)c2)n1
InChIKey: BDCQWVPVYWHJNQ-PZJWPPBQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 419.5, ALogP 4.41, HBA 5, HBD 4, PSA 106.06, QED 0.47
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1
InChIKey: BKNYZFFOWONCHA-RBBKRZOGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 431.54, ALogP 4.28, HBA 6, HBD 4, PSA 115.29, QED 0.44
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIKey: QCMYKCSQUZCSDO-PZJWPPBQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 437.49, ALogP 4.55, HBA 5, HBD 4, PSA 106.06, QED 0.45
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)n1
InChIKey: GTXJLJRDPSWJNY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant SYK by HTRF assay
Measurement: IC50 > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 339.44, ALogP 2.91, HBA 5, HBD 4, PSA 106.06, QED 0.67
Compound (SMILES): CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1
InChIKey: UJORPFQWUKFXIE-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.5, ALogP 4.7, HBA 8, HBD 1, PSA 86.98, QED 0.39
Compound (SMILES): CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN(C)C)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1
InChIKey: HDLPONLLJOSAIM-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.6, ALogP 4.63, HBA 9, HBD 1, PSA 90.22, QED 0.3
Compound (SMILES): CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4(CO)COC4)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1
InChIKey: WIVMUEFNJYZIOY-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.59, ALogP 4.08, HBA 10, HBD 2, PSA 116.44, QED 0.28
Compound (SMILES): CCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1Oc1ccccc1C(=O)OCC
InChIKey: MUWIFASJZRARST-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 622.66, ALogP 6.3, HBA 11, HBD 1, PSA 130.35, QED 0.17
Compound (SMILES): NC(=O)c1cnccc1N(CCO)c1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1OCCO
InChIKey: XEXFCVNVCYBDBR-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.56, ALogP 2.01, HBA 10, HBD 3, PSA 152.51, QED 0.26
Compound (SMILES): CS(=O)(=O)CCOc1cnc(-c2nn(Cc3ccccc3F)c3c2CCC3)nc1Nc1ccncc1C(N)=O
InChIKey: FFVPQWXBEUUBMF-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.6, ALogP 2.68, HBA 10, HBD 2, PSA 154.98, QED 0.3
Compound (SMILES): c1cc2cn[nH]c2cc1-n1nnc2nc(Nc3ccn(C4CCOCC4)n3)ncc21
InChIKey: BWNLUTKKCVJOHI-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2-mediated elF2alpha phosphorylation in human U2OS cells after 2 hrs by immunocytochemistry
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.42, ALogP 2.38, HBA 10, HBD 2, PSA 124.25, QED 0.47
Compound (SMILES): O[C@H]1CC[C@H](n2ccc(Nc3ncc4c(nnn4-c4ccc(Cl)c(F)c4)n3)n2)CC1
InChIKey: JAXREJPFRREIOP-AULYBMBSSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2-mediated elF2alpha phosphorylation in human U2OS cells after 2 hrs by immunocytochemistry
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.86, ALogP 3.42, HBA 9, HBD 2, PSA 106.57, QED 0.51