lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MBRCTVYRRQMFTJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 810.84, ALogP 7.23, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: GOUUFVVBOJUOIM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: OFNZVEACOGKFQD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: APUJKYQKFDVLIU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ICIOZGCFQLUXKY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 619.44 nM (pChEMBL 6.210000038146973)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RSGYTDGOUIXVMA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FIFOMEJSIJQOII-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): COc1ccccc1C=C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CIJSMGMCSXMSIU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 729.92, ALogP 6.93, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZPPLAMKJVEBAM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 724.91, ALogP 6.79, HBA 10, HBD 2, PSA 148.68, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AXRKKWXXRAOBEV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YWPKBEPJHDRETK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 1901.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KSGOSYWODFBAFN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 776, ALogP 8.59, HBA 9, HBD 2, PSA 124.89, QED 0.06
Compound (SMILES): Cc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: SMQYDTWNUNHOFH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 716.93, ALogP 5.87, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): COc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: BMFIKSDWRTVGGF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 732.93, ALogP 5.57, HBA 11, HBD 2, PSA 137.36, QED 0.09
Compound (SMILES): CSc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: QSDXQZWJLWBNKS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 95.06 nM (pChEMBL 7.019999980926514)
Descriptors: MW 749, ALogP 6.28, HBA 11, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KAYBFGCVDVUQHJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 780.99, ALogP 4.96, HBA 12, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YLMURQOFHMQRRU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 800.06, ALogP 7.3, HBA 11, HBD 3, PSA 140.16, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: TXEPPGZBOFIRIR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 785.05, ALogP 7.61, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MWQLXEGHOOUBPU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KPJCNJSKWMADIG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 779.99, ALogP 6.62, HBA 11, HBD 2, PSA 141.02, QED 0.06
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): Fc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIKey: XVQBKJOGUAKOEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.26, ALogP 3.85, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): Fc1ccc2c(-c3cc4ccccc4[nH]3)n[nH]c2c1
InChIKey: SXABRVLYIPIICQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 251.26, ALogP 3.85, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIKey: FSEYEAUULJDOMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.28, ALogP 3.58, HBA 2, HBD 2, PSA 68.26, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(C(=O)O)nn1)C(=O)O
InChIKey: FOAQSAOIBZTITH-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.15, ALogP -1.61, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): N[C@@H](Cc1cn(CC(=O)O)nn1)C(=O)O
InChIKey: SKGULNXKJSHPGF-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.68, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): Cn1c2ccccc2c2c3ccc[n+](C)c3ccc21
InChIKey: IAQYIJJPLDSORP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 247.32, ALogP 3.31, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CN1CC(c2ccccc2)=CC2=C1C=CC(=N)/C2=N\N
InChIKey: YDGXYHWSRHNWJU-FHVDNLMXSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.33, ALogP 2.17, HBA 4, HBD 2, PSA 65.47, QED 0.46
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 55.98 nM (pChEMBL 7.25)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIKey: VEENGDJNDWZTOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.61, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: CAQAACVIDLCMLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.19, ALogP 2.79, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: DEIAIXWIMOETNX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.18, ALogP 2.29, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccncc2)N1
InChIKey: JFEGQPTZCCZRSJ-ALCCZGGFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 189.17, ALogP 0.26, HBA 3, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): N#Cc1ccc2c(-c3cc4ccccc4[nH]3)n[nH]c2c1
InChIKey: YYRIVEXOQJEFCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.28, ALogP 3.58, HBA 2, HBD 2, PSA 68.26, QED 0.55
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(C)cc34)[nH]c2c1
InChIKey: RJCHFZFYZBQJNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 261.33, ALogP 4.33, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cc(C)ccc34)[nH]c2c1
InChIKey: UABZKHSZATWDNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 261.33, ALogP 4.33, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCNCC1.Cl
InChIKey: GOQNQFFJTXIXIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.21, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): N[C@@H](Cc1cnnn1CC(=O)O)C(=O)O
InChIKey: ITTZODMSXFGBDQ-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.68, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: FLZUSMRJISRMKG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 607.51, ALogP 9.31, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC
InChIKey: FGKHLSWPVWXFAR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 625.5, ALogP 9.45, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): CCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIKey: PLFTUTYIBVOTOY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 607.51, ALogP 9.14, HBA 3, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C)ccc1OC
InChIKey: MKKDOYAKQUWGKD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 621.54, ALogP 9.48, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(C)(C)C)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: FLYKNKRREAPIJR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 9514 nM (pChEMBL 5.019999980926514)
Descriptors: MW 595.62, ALogP 9.59, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: OKEXQFAOCJQYST-MYKRZTLLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 603.68, ALogP 6.1, HBA 5, HBD 2, PSA 99.06, QED 0.24
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)C1(c2ccccc2)CC1
InChIKey: ULPVFBNSZZFPIE-IARZGTGTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.69, ALogP 6.2, HBA 5, HBD 2, PSA 99.06, QED 0.25
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-WIRXVTQYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain (104 to 212 residues) expressed in baculovirus expression system using Z-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition by spectrofluorometry analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 632.66, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-KGPYPHOUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 632.65, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZUKNWGIRWRHHPH-KCHLEUMXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 594.65, ALogP 5.82, HBA 4, HBD 3, PSA 108.01, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)N4CCOCC4)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZPVHBQIGHVBBKF-CPCREDONSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.74, ALogP 6.19, HBA 5, HBD 2, PSA 94.46, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: KNPHXKWUIHWCRM-NFGXINMFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 591.6, ALogP 6.6, HBA 4, HBD 3, PSA 85.15, QED 0.21
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: BTPGQECHVMXBDU-CHQNGUEUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.65, ALogP 7.37, HBA 4, HBD 2, PSA 77.81, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](Cc3ccccc3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: SDBNYBMBPYRBSJ-ASVWTAOFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.68, ALogP 5.81, HBA 5, HBD 2, PSA 99.06, QED 0.22
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: POELQXXPKHMGFF-WIRXVTQYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 600.64, ALogP 5.24, HBA 6, HBD 2, PSA 122.85, QED 0.31
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: CDFSITIHQOZSIN-ZXRKZBAXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 605.64, ALogP 5.35, HBA 5, HBD 3, PSA 131.8, QED 0.25
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: DFQDPBLCCLZOCK-WOHWVRMTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 602.58, ALogP 6.13, HBA 5, HBD 3, PSA 108.94, QED 0.23
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F
InChIKey: YBOWAHQKNFIXBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: MYJIZBGGFRMXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: GJOCMGDMAGUOKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 8015 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.21, ALogP 2.09, HBA 4, HBD 1, PSA 67.51, QED 0.62
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCS
InChIKey: ZESOSFOWJZBFPK-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 221.28, ALogP 2.34, HBA 2, HBD 3, PSA 53.09, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: LYHZJXSHWQORNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.19, ALogP 2.49, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): C#Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: AOIRPWVDXFUMLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 268.19, ALogP 2.46, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: WBAUJPYWZXLTGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.22, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1
InChIKey: PRECQMQTUBOIDD-DAXSKMNVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 232.19, ALogP 0.6, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cc(F)ccc34)[nH]c2c1
InChIKey: ZPUKUFGKJJXULG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.29, ALogP 4.16, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4cccnc34)cc2c1
InChIKey: DMCCIGLSUATEMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(-c3n[nH]c4cccnc34)cc2c1
InChIKey: OCIZTJKUTRHGNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(Cl)cc2OC1C(F)(F)F
InChIKey: HMBUMPBGRPVQME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1=Cc2c(Cl)cc(Cl)cc2OC1C(F)(F)F
InChIKey: KJOSDRUNXOPTEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: DVLIOVBNBOBBGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 218.21, ALogP 2.09, HBA 4, HBD 1, PSA 67.51, QED 0.62
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: QDWMZGNQFSIPKO-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): CCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: YPWNHEXIUIFWSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: VIKCPCBUFQJHPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): N#Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: INQHKYYPGHLJSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.18, ALogP 2.35, HBA 3, HBD 1, PSA 70.32, QED 0.85
Compound (SMILES): Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: NONBXOPYDWLZGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: DIUCLSCBUOAEQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: PRASIGARSOSUQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): COc1cccc2cc(-c3n[nH]c4cccnc34)[nH]c12
InChIKey: MECHEMHFJBHEGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]c4cccnc34)cc2c1
InChIKey: IYIUYALZRRAAGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.29, ALogP 3.41, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CC[11CH2]N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HGCGQDOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N#CCNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SCCYPSVUTJBAOB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.17, ALogP 1.96, HBA 2, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): O=CCNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: DIOIZUABUXAPQK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.17, ALogP 1.63, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BXZCQIXITWILKZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 259.23, ALogP 2.41, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(O)C1=Cc2c(Cl)ccc(Cl)c2OC1C(F)(F)F
InChIKey: UVXFRIHTEHOWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1=Cc2c(cc(Cl)c(Cl)c2Cl)OC1C(F)(F)F
InChIKey: QHJMMUKBGZTMMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.5, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): CCCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: DHDLGZWXFVLJCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: OTYBDEHZHXKGBO-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: KWMPAFCHEJYQEQ-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: XDGJEUMPGBUXDY-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: AXLIJRCKRUPBPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 < 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: JPWVMGPBBNJBBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 308.64, ALogP 3.14, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1cc(C)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: IWBGGEKASHWNAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 288.22, ALogP 2.79, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): [O-][n+]1c2ccc(O)cc2[n+]([O-])c2cc(Cl)c(Cl)cc21
InChIKey: SPDZOGVSSSQFAS-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 297.1, ALogP 2.27, HBA 3, HBD 1, PSA 74.11, QED 0.39
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: BAHVHTQRHSHZTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.29, ALogP 3.41, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): Brc1cccc2[nH]c(-c3n[nH]c4cccnc34)cc12
InChIKey: OCRRPOVPOGWRDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.16, ALogP 3.87, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): Brc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: GUVAYOJLNVYZLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.16, ALogP 3.87, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: NPWUKONGKBALPD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 293.67, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1F
InChIKey: FPUNYMFGQYPAHF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 277.22, ALogP 2.55, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1C
InChIKey: PUBQNUADXDRDMZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.25, ALogP 2.72, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=NO)[C@@H](O)[C@H]1O
InChIKey: PQUIYLVBEAXSHI-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.24, ALogP -1.51, HBA 10, HBD 4, PSA 151.9, QED 0.29
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(Cl)c(Cl)c2OC1C(F)(F)F
InChIKey: RHPWOEFSQBYIMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.5, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): C=Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: QKLWOMCJCWBONG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.65, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: XMCZSZINGQZRAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 < 350 nM (pChEMBL 6.455999851226807)
Descriptors: MW 302.63, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: ULYJCIVHEFSJIF-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): CCC(=O)c1c(OC)ccc2ccc(=O)oc12
InChIKey: XQJPTVQKFUWDCL-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIKey: LJTVZULEIDSNAK-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIKey: CVYSNMWNCSOWAN-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): C#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: XGSGQDRZXZOXAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.63, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCc1cc(C)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: QOHGXWIDSHOGBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.25, ALogP 3.35, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: OTRIQZDTRBQJBK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.33, ALogP 3.06, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1
InChIKey: JOHQFUHSMTXPOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.78, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: QXHYWPVNYRELDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74