lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3ccccc31)C2)c1ccccc1
InChIKey: QVXHHQGBOHNEEA-KEZOAJOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.57, ALogP 4.78, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(Cc1ccccc1)CC3)C2)c1ccccc1
InChIKey: ADIIDPCAUUQSIB-KJHMZRPRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.71, ALogP 5.19, HBA 5, HBD 1, PSA 53.4, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CNCC3)C2)c1ccccc1
InChIKey: MEYMFPPXDAKHCM-AFXVXQJMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.59, ALogP 3.27, HBA 5, HBD 2, PSA 62.19, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C)CC3)C2)c1ccccc1
InChIKey: IYANRHRETCUXAL-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.62, ALogP 3.61, HBA 5, HBD 1, PSA 53.4, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(C)C)CC3)C2)c1ccccc1
InChIKey: AHAJYBOHYHQINR-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.67, ALogP 4.39, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(S(C)(=O)=O)CC3)C2)c1ccccc1
InChIKey: GZROGNQCZLQRBT-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.68, ALogP 2.94, HBA 6, HBD 1, PSA 87.54, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1
InChIKey: CSMZTWRPPFTJSM-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.63, ALogP 3.53, HBA 5, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): CCC(=O)N1CCc2nc(C)n([C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIKey: ILBKALWUNNHXFE-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.65, ALogP 3.92, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(=O)C(C)C)CC3)C2)c1ccccc1
InChIKey: MHXFHNQOZPIPDS-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.68, ALogP 4.17, HBA 5, HBD 1, PSA 70.47, QED 0.63
Compound (SMILES): COC(=O)N1CCc2nc(C)n([C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIKey: PGZOJXIIMKNLJD-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.63, ALogP 3.75, HBA 6, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(=O)OC(C)C)CC3)C2)c1ccccc1
InChIKey: PFYVMDZHMCKVLF-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 507.68, ALogP 4.53, HBA 6, HBD 1, PSA 79.7, QED 0.6
Compound (SMILES): COC(=O)N1CCc2nc(C)n([C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3cccc(F)c3)c2C1
InChIKey: IZAPOECBOCZPMS-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.62, ALogP 3.89, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): COC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1
InChIKey: DMPWKNSWYLHNOR-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.63, ALogP 3.75, HBA 6, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): COC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1cccc(F)c1
InChIKey: RAROXORHFWXNDX-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.62, ALogP 3.89, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): COC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CN(C(=O)OC)CC3)C2)c1cccc(F)c1
InChIKey: DSCMAXGHSLCWHO-AFXVXQJMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.61, ALogP 4.11, HBA 7, HBD 1, PSA 88.93, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(c1ccncn1)C3)C2)c1cccc(F)c1
InChIKey: QWFGTDDNQVGRKP-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.65, ALogP 4.12, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1
InChIKey: WOXHINDXMMSUOT-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.65, ALogP 4.12, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CCC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: WXXISHFEQSMQJE-LIONHTAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.64, ALogP 4.06, HBA 5, HBD 1, PSA 70.47, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
InChIKey: QETUKYDWZIRTEI-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.67, ALogP 4.31, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): CCCC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: GROFPPUYVVUDRM-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.67, ALogP 4.45, HBA 5, HBD 1, PSA 70.47, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)(C)C)C3)C2)c1cccc(F)c1
InChIKey: OALXFTNKIGJWPY-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.7, ALogP 4.7, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XYWSGXJRLJYNDA-DJDPXSJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 641.81, ALogP 3.55, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.1862 nM (pChEMBL 9.729999542236328)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1
InChIKey: LPJNRJXWXMNHIA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1
InChIKey: NENSJWMCUTWPHW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.44, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1C(C)C
InChIKey: GZHHPFHHXVSWMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.37, ALogP 4.5, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: UDCNIDZIRCIMSB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1
InChIKey: RLLXMBXXQKPIKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(F)cc1
InChIKey: UQQCAUXUXPIRTQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1Cl
InChIKey: ILLRLZACVRCESL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(F)(F)F
InChIKey: PBZZVMAQTLBVFE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.38, ALogP 5.93, HBA 3, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N
InChIKey: XAEBTKFUKICXCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 0, PSA 54.5, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O
InChIKey: NLIFUYBSDQHKCX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.39, ALogP 4.62, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: NAISOSWXEBSTRD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.42, ALogP 5.22, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: BUEWEWWZCTWFQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.44, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CCCc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: VWOYBCVFPLKBOQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.47, ALogP 5.86, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(C)C
InChIKey: MSBNMGXQIKPZGA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.47, ALogP 6.03, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1-c1ccccc1
InChIKey: YBUBXZYPRZBSRR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 6.58, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): Cc1nnc(-c2ccccc2)n1-c1ccccc1F
InChIKey: PGPLCNBMEWQXST-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.28, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1nnc(-c2ccc(C3CCCCC3)cc2)n1-c1ccccc1F
InChIKey: AWRBDADUWBCEBN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.43, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1nnc(-c2ccccc2-c2ccccc2)n1-c1ccccc1F
InChIKey: WHUKULONLXCIAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccccc3)c2)n1-c1ccccc1F
InChIKey: GCELIEAVYAFSMI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(Cc2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: SUEUOXMHIQXMBH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 343.41, ALogP 4.97, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Fc1ccccc1-n1cnnc1-c1ccc(-c2ccccc2)cc1
InChIKey: FVSVKWVILIBWOO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.35, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: JUGUMYREZIKXCO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 344.39, ALogP 4.78, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): COc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: JPAPRFILHOQFKN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.38, ALogP 4.75, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: ORLSEGKDKRDNES-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 5.46, HBA 4, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CS(=O)(=O)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: PQNRFXDSHVSCPP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.44, ALogP 4.14, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): Fc1ccccc1-n1c(-c2ccc(-c3ccccc3)cc2)nnc1C(F)(F)F
InChIKey: USTRRNMQOVQDNE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.35, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: ZQUPMAQZJIGBHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.41, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CC(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: XOGABADGFOGOCV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.43, ALogP 5.86, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): CC(C)(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: RLHGHDKZVCGBAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.46, ALogP 6.04, HBA 3, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: DCDMCCKVTDICCM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.3, ALogP 2.71, HBA 4, HBD 2, PSA 83.56, QED 0.85
Compound (SMILES): CCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: JOFOHLDOXMLGST-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.33, ALogP 2.97, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): C=Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: LZPBSOIZYNQALY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 313.31, ALogP 3.05, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CC(C)Cc1sc(CO)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: PUEYLSPZLFZQLY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 317.3, ALogP 1.9, HBA 5, HBD 3, PSA 103.79, QED 0.73
Compound (SMILES): CC(C)Cc1scnc1-c1ccc(P(=O)(O)O)o1
InChIKey: CZBFAIHTJQQUJB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.28, ALogP 2.4, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CC(C)Cc1sc(Cl)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: SKZQHCHFWMLIRC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.72, ALogP 3.06, HBA 4, HBD 2, PSA 83.56, QED 0.85
Compound (SMILES): CC(C)Cc1sc(Br)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: NQCCBLZEGQMRKQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.17, ALogP 3.17, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: RGIYPSOAGCFSHX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.37, ALogP 3.13, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CC(C)Cc1sc(C#N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: IXRARPHYYKOUNF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.29, ALogP 2.28, HBA 5, HBD 2, PSA 107.35, QED 0.84
Compound (SMILES): CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: CSBMGTCSBDVFHI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 2.45, HBA 5, HBD 3, PSA 95.59, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIKey: VCHJDMLZLXDYLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.36, HBA 5, HBD 3, PSA 112.66, QED 0.72
Compound (SMILES): CC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: VUVSGYGMHPNCJW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 330.3, ALogP 1.5, HBA 5, HBD 3, PSA 126.65, QED 0.71
Compound (SMILES): CC(C)Cc1sc(C(N)=S)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: BLEVMCWNPWYUMZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.37, ALogP 2.04, HBA 5, HBD 3, PSA 109.58, QED 0.56
Compound (SMILES): CC(C)Cc1sc(-c2ccccc2)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XDMLNJVXGLKUEC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.38, ALogP 4.07, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)Cc1sc(-c2cccs2)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: PLWOWHGZXIBBOZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.4, ALogP 4.13, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): CC(C)Cc1sc(-c2cccnc2)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: QDKUWGCAHDZIIA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.36, ALogP 3.47, HBA 5, HBD 2, PSA 96.45, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)cs1
InChIKey: XOYGBRACXGLYQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.18, ALogP 0.79, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: LQCHSMLGVOGEIH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 260.21, ALogP 1.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CO)s1
InChIKey: FMJYNTATVORSON-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.21, ALogP 0.28, HBA 6, HBD 4, PSA 129.81, QED 0.59
Compound (SMILES): CCCc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XARZFWAARFCYMK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.27, ALogP 1.74, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): CC(C)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: DMIZMQGYQQQFKZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 288.26, ALogP 1.91, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): C[C@H]1[C@H](N2CCSCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: SYWYYTAWBKSKTJ-NQWKWHCYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.53, ALogP 3.24, HBA 6, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: FMLDBFUXSBWTPY-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.42, ALogP 2.7, HBA 7, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): OC[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: PRGPPWCWSUEOIJ-MEDUHNTESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.39, ALogP 2.13, HBA 6, HBD 4, PSA 90.3, QED 0.57
Compound (SMILES): c1ccc(Nc2ncccn2)cc1
InChIKey: XGXNTJHZPBRBHJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 667000 nM (pChEMBL 3.1760001182556152)
Descriptors: MW 171.2, ALogP 2.22, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): OCCCc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1
InChIKey: MSRXZEPPHBVIHQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.45, ALogP 2.7, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccccc23)C1
InChIKey: KRVBCKPGPVGNKQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.42, ALogP 3.14, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(-c3cccc(F)c3O)nc3ccccc23)C1
InChIKey: ISFGRLJSCBBNGF-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 3.28, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(-c3ccc(F)cc3O)nc3ccccc23)C1
InChIKey: BAHFWJFHZZTNHY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.41, ALogP 3.28, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(-c3cc(F)ccc3O)nc3ccccc23)C1
InChIKey: FPSVGXNYYZEPRE-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.41, ALogP 3.28, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3ccccc23)C1
InChIKey: VOXQPZIYONOPBH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.41, ALogP 3.28, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(N[C@@H]2CCNC2)c2ccccc2n1
InChIKey: XVURFLCQTYKQLW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): Oc1ccccc1-c1nc(N[C@H]2CCCNC2)c2ccccc2n1
InChIKey: UGTPIQQHQARTPY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): Oc1ccccc1-c1nc(N[C@@H]2CCCNC2)c2ccccc2n1
InChIKey: UGTPIQQHQARTPY-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): CN1CC[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)C1
InChIKey: HKIOEJLYMGIAOQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.4, ALogP 3.12, HBA 5, HBD 2, PSA 61.28, QED 0.78
Compound (SMILES): CN(c1nc(-c2ccccc2O)nc2ccccc12)[C@H]1CCNC1
InChIKey: AYYIXQFHFFXIFY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.4, ALogP 2.8, HBA 5, HBD 2, PSA 61.28, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(NC2CCCCNC2)c2ccccc2n1
InChIKey: LGPIWFMZJWXDCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.42, ALogP 3.56, HBA 5, HBD 3, PSA 70.07, QED 0.68
Compound (SMILES): Oc1ccccc1-c1nc(NC2CCCNCC2)c2ccccc2n1
InChIKey: YYDBEVSNHMOPCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.42, ALogP 3.56, HBA 5, HBD 3, PSA 70.07, QED 0.68
Compound (SMILES): Oc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: WPJHAIHBCDUZSC-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.36, ALogP 2.92, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): Oc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: SKJWIPAJQSAVBV-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.81, ALogP 3.43, HBA 5, HBD 3, PSA 70.07, QED 0.68
Compound (SMILES): Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIKey: BOWCJYLFFPRVBT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): CC(C)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIKey: IEHXJJCKAJZPGU-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.45, ALogP 3.9, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): Oc1ccc(C(F)(F)F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: WPAHZTDETWKSNN-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.37, ALogP 3.8, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): Oc1ccc(-c2cn[nH]c2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: KPSNUTQWPXBRKK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.43, ALogP 3.17, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIKey: RKVQETBRWSXNLR-LRDDRELGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.41, ALogP 2.32, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3C)nc3ccccc23)CN1
InChIKey: QCNZUCJNJHGZSX-KBXCAEBGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.43, ALogP 2.92, HBA 6, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIKey: UQMQLMUUUGBCKS-SUMWQHHRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 377.45, ALogP 2.23, HBA 6, HBD 3, PSA 90.38, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIKey: KAKIGTDFJXYOTB-SCLBCKFNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.44, ALogP 3.05, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): OC[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIKey: OBGJEWVFHZZEGA-QWHCGFSZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.39, ALogP 2.28, HBA 6, HBD 4, PSA 90.3, QED 0.57
Compound (SMILES): CCOC(=O)[C@H]1CNC[C@@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: FMLDBFUXSBWTPY-RDJZCZTQSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.42, ALogP 2.7, HBA 7, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: CEIIDGPSFYGDIQ-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.44, ALogP 2.91, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): COc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1
InChIKey: SJYIEBHTPJWACJ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.4, ALogP 2.78, HBA 6, HBD 3, PSA 79.3, QED 0.68
Compound (SMILES): COc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: PECUQAUAMCPSTL-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.4, ALogP 2.78, HBA 6, HBD 3, PSA 79.3, QED 0.68
Compound (SMILES): COCCOc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1
InChIKey: HZSNYQGOMPDDNA-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.45, ALogP 2.8, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: VWQYQZLDUAJDCI-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.45, ALogP 2.8, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): OCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: MXLJGGDSSLTJIR-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.45, ALogP 2.7, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): COc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: DDYISLWLEWGTFI-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.42, ALogP 2.79, HBA 7, HBD 3, PSA 88.53, QED 0.64
Compound (SMILES): COCCOc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: QKSHDJRZCWSGOJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.47, ALogP 2.81, HBA 8, HBD 3, PSA 97.76, QED 0.49
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: GHWMQXIAILGGTF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.41, ALogP 2.93, HBA 7, HBD 3, PSA 88.53, QED 0.62
Compound (SMILES): COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3cc(F)ccc3O)nc2c1
InChIKey: NZVHFUVKFMFCKW-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.44, ALogP 2.94, HBA 7, HBD 3, PSA 88.53, QED 0.53