lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CON(C)C(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: MFVJEHGMSGXBNV-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 385.43, ALogP 4.07, HBA 6, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: YJNDUCSVZCLBFF-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.43, ALogP 3.08, HBA 6, HBD 2, PSA 110.86, QED 0.57
Compound (SMILES): CCNS(=O)(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: TVOZUZZYOSZJSD-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 3.73, HBA 6, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: UQLLVEMMKHWVMV-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.74, ALogP 3.79, HBA 5, HBD 2, PSA 87.81, QED 0.48
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JBENZIKWVVPXTL-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 592.19, ALogP 4.44, HBA 5, HBD 2, PSA 87.81, QED 0.44
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3cccc(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: LZMJKALQYLMCAR-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.19, ALogP 4.44, HBA 5, HBD 2, PSA 87.81, QED 0.44
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: WKBCYECQDMGYHU-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 592.19, ALogP 4.44, HBA 5, HBD 2, PSA 87.81, QED 0.44
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3Br)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: RCJOARWJFBIRKK-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 636.64, ALogP 4.55, HBA 5, HBD 2, PSA 87.81, QED 0.41
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3cccc(Br)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: GFDOXMMRNLIHRO-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.64, ALogP 4.55, HBA 5, HBD 2, PSA 87.81, QED 0.41
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(Br)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZTULCETYIBZDAH-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 636.64, ALogP 4.55, HBA 5, HBD 2, PSA 87.81, QED 0.41
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: OFDKZSATXPHXCO-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 575.73, ALogP 3.93, HBA 5, HBD 2, PSA 87.81, QED 0.47
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: IKATYVLKRJLJSK-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 575.73, ALogP 3.93, HBA 5, HBD 2, PSA 87.81, QED 0.47
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3C#N)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: RGJMQOFBGDRDHY-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 582.75, ALogP 3.66, HBA 6, HBD 2, PSA 111.6, QED 0.46
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: IZLMITUIMKEMIX-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 582.75, ALogP 3.66, HBA 6, HBD 2, PSA 111.6, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1N1CCN(C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIKey: NMHCVXFCRULPKG-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 615.78, ALogP 3.58, HBA 7, HBD 2, PSA 114.11, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIKey: YKBPJLKHVTYMGB-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 629.81, ALogP 3.97, HBA 7, HBD 2, PSA 114.11, QED 0.36
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: OFMQSYUAEBSETD-UUWRZZSWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 633.84, ALogP 5.46, HBA 5, HBD 2, PSA 87.81, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: IKPOJXVQIIPVKY-PGUFJCEWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 633.84, ALogP 5.46, HBA 5, HBD 2, PSA 87.81, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VXGARKPAVLJQQY-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 626.63, ALogP 5.1, HBA 5, HBD 2, PSA 87.81, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: CTFYMOIQAUCHSA-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 626.63, ALogP 5.1, HBA 5, HBD 2, PSA 87.81, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: AIPWFTRUBOCVJQ-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 626.63, ALogP 5.1, HBA 5, HBD 2, PSA 87.81, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HPLDMLVYRDSJID-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 670.28, ALogP 3.85, HBA 7, HBD 2, PSA 121.95, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(F)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ONZXOLJLOZLPLI-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 593.72, ALogP 4.07, HBA 5, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZBNXLAXSELTZKZ-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 593.72, ALogP 4.07, HBA 5, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: KKYNJIOUBAAALL-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 653.83, ALogP 3.33, HBA 7, HBD 2, PSA 121.95, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: PUDWWLBDGGKILV-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 653.83, ALogP 3.33, HBA 7, HBD 2, PSA 121.95, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JUGMJOLTIQPRJM-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 693.74, ALogP 5.83, HBA 5, HBD 2, PSA 87.81, QED 0.32
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZOLIZNHAKPNRDO-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 556.76, ALogP 4.85, HBA 4, HBD 2, PSA 84.57, QED 0.45
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccccc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZZTCXHLONQGBNC-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 591.2, ALogP 5.5, HBA 4, HBD 2, PSA 84.57, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cccc(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZQXNMLIVVBSEFV-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 591.2, ALogP 5.5, HBA 4, HBD 2, PSA 84.57, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: UYBBVPGPTNYATH-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 591.2, ALogP 5.5, HBA 4, HBD 2, PSA 84.57, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cccc(Br)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: CKWJUPTVNHCKHM-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 635.65, ALogP 5.61, HBA 4, HBD 2, PSA 84.57, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(Br)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: IBIOULQJGDPRET-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 635.65, ALogP 5.61, HBA 4, HBD 2, PSA 84.57, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccccc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: QAKIOPUDLVNDJS-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.75, ALogP 4.99, HBA 4, HBD 2, PSA 84.57, QED 0.43
Compound (SMILES): CC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: SFGOTFDIJDKJCK-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.39, ALogP 4.64, HBA 5, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QYJWXOYAPRIBLA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: YFMXZHPHSROBEH-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 3.53, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CHUJSTFLOCGTTI-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1Nc1nc(-c2ccncc2)nc2ccccc12
InChIKey: WUJNKDCSFACRDM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: HKNZMAXRYXBQMB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CWQVIUBBTRVXSZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to full length HIV1 NL4-3 dimeric capsid (1 to 231 residues) by isothermal titration calorimetry
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: VTYOYNTYQGHMCH-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 3.84, HBA 6, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: LYDXUAZFPFHHFC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 4.17, HBA 5, HBD 1, PSA 73.76, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: SXJFFTZCKYTLRG-OZHFILRDSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1444.61
Compound (SMILES): CCCc1cc(O)cc(O)c1C(=O)O
InChIKey: RIVVNGIVVYEIRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 196.2, ALogP 1.75, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: IYNLAGHSNARNHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: FDHLEBRUJJZXMR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.43, ALogP 2.83, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: YXMBIJKVPSHQMB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.45, ALogP 3.22, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(F)(F)F)c(N)c3C(N)=O)cnc2c1
InChIKey: QDNYKPYYLWQMPU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.34, ALogP 2.74, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)cnc2c1
InChIKey: SOBPJJCTFHUZHH-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: ATIDQUUZAPHKND-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.41, ALogP 2.9, HBA 6, HBD 2, PSA 109.05, QED 0.73
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: KKVWPXTXOCRUQG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.44, ALogP 3.29, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: YXEUOWLDWIHNLO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCOCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: VTPYDZCVVYWSRL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.44, ALogP 2.53, HBA 7, HBD 2, PSA 118.28, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: CMVANALWKBATOM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: SHQJMIVAJKVTPY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.49, ALogP 3.76, HBA 6, HBD 2, PSA 109.05, QED 0.66
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: VINBTOORIXBXPF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.4, ALogP 1.73, HBA 7, HBD 3, PSA 129.28, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)O)c(N)c3C(N)=O)cnc2c1
InChIKey: VUSWSOVTPRKZMU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.43, ALogP 1.95, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)cnc2c1
InChIKey: CKYKSFPZSGEXCP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.43, ALogP 2.12, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: JNCYMMFOKVMRMU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.45, ALogP 2.2, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: RLTAZJWBDYRQHS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJJBVMKTKNKOMY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate assessed as decrease in depletion of ATP after 90 mins by Kinase glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2n1
InChIKey: YTPFAWUHOBXMNJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ONQFGFIAOHMNST-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate assessed as decrease in depletion of ATP after 90 mins by Kinase glo luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJDQCUMJDLLUFT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2n1
InChIKey: SVSZSOYWPORIAV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.45, ALogP 2.2, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(F)ccc3c2)c(C(N)=O)c1N
InChIKey: QHBDRDRJQJTZOX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.36, ALogP 2.67, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(Cl)ccc3c2)c(C(N)=O)c1N
InChIKey: WBDAGEMKPQGVJA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.82, ALogP 3.19, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(C(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIKey: NWHSGEQUBWPLBD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.37, ALogP 3.55, HBA 5, HBD 2, PSA 99.82, QED 0.71
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: QNWAWMYUVHCJOJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.4, ALogP 2.84, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: QUPSOTTWHXSAPW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 337.43, ALogP 3.1, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: OICIQHXOTTYPMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 2, PSA 109.05, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIKey: YJMHWCFTOAMRPN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.37, ALogP 3.43, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: NIWCEFPYEYYQMN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: LMHOKWLCLYLTHX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OCC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: LJDXURUFAXNINU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.46, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: LKNZTNVERDBXML-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.48, ALogP 3.57, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: NPQIPWMDLIWSMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: WFGZCBMYRMUNLE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate assessed as decrease in depletion of ATP after 90 mins by Kinase glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: ILMARQUWIMHOSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase glo luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: BTTULLMSRICKGC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3cccc4ccccc34)s2)n1
InChIKey: MGSQXSHQQNDKQT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.55, ALogP 4.42, HBA 7, HBD 1, PSA 80.66, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nnc(Cc2ccccc2)s1
InChIKey: XLLFVXQOIWIYSA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.62, ALogP 5.38, HBA 8, HBD 1, PSA 93.55, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)n1
InChIKey: KRYPKOZARLKNHB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.94, ALogP 3.92, HBA 7, HBD 1, PSA 80.66, QED 0.49
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: AQKKEAHEPZGOMK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 374.49, ALogP 3.83, HBA 7, HBD 1, PSA 77, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(C(=O)Nc3cccc4ccccc34)s2)n1
InChIKey: ZQOTWMBOZHWDTG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 449.56, ALogP 4.69, HBA 7, HBD 2, PSA 96.87, QED 0.33
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
InChIKey: LHMBJRUBDQYYSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.5, ALogP 3.87, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: MENNDDDTIIZDDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
InChIKey: CURCBYFDFLHMLI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.01, ALogP 5.68, HBA 6, HBD 1, PSA 67.77, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SC(C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: ZLECVWPNLZCGTD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.59, ALogP 5.41, HBA 6, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: ZLECVWPNLZCGTD-INIZCTEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.59, ALogP 5.41, HBA 6, HBD 1, PSA 67.77, QED 0.32