lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2
InChIKey: XWMYZOKMVRXHDO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.55, ALogP 4.08, HBA 6, HBD 1, PSA 69.84, QED 0.56
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(Oc4ccc(CN5CCc6cc(OC)c(OC)cc6C5)cc4)nc3)n2)c1
InChIKey: XTIXUZDDNPXVTI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.7, ALogP 7.25, HBA 8, HBD 0, PSA 65.94, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)cs4)cn3)cc1)CC2
InChIKey: RBWQOGHTXCLCOW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.67, ALogP 6.95, HBA 8, HBD 1, PSA 76.94, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2
InChIKey: WUZOSEFDNZNOEG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.67, ALogP 7.15, HBA 9, HBD 0, PSA 99.85, QED 0.13
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: FSZWSFUFUGCRLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells overexpressing Flk-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 398.39, ALogP 4.48, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: YVZYNRNDTAXXKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 511.4, ALogP 5.77, HBA 5, HBD 3, PSA 95.59, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: UXLOIBJZAGQBEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 466.95, ALogP 5.66, HBA 5, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2cccc(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: WTIRAQYVQVKKSN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.51, ALogP 5.89, HBA 5, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-JOCHJYFZSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: QZHWXBYUIWJGDD-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 426.6, ALogP 5.73, HBA 4, HBD 2, PSA 68.15, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: JZDLPGVYJPWQNT-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.63, ALogP 6.12, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP([O-])(O)=S.[Na+]
InChIKey: KTWPYUZVWBPKHU-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(N[C@@H]4CCCNC4)n3)ccc2c1
InChIKey: QTZBCHXGQNTVCK-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.52, ALogP 4.8, HBA 6, HBD 2, PSA 67.66, QED 0.44
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccccc43)n2)C1
InChIKey: PGKIIPYIXYUNOE-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488.6, ALogP 5.45, HBA 6, HBD 1, PSA 75.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: LNKSHWILIURXAN-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 518.62, ALogP 5.46, HBA 7, HBD 1, PSA 85.17, QED 0.32
Compound (SMILES): COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: HWLPUOSBEAGBSQ-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 518.62, ALogP 5.46, HBA 7, HBD 1, PSA 85.17, QED 0.32
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)n2)C1
InChIKey: HHDRDYGKYXSQBA-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.43, ALogP 5.6, HBA 6, HBD 1, PSA 75.94, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)n1
InChIKey: QMIXCBREDNAFJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: NDZUGGRYLOMQOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 31700 nM (pChEMBL 4.5)
Descriptors: MW 435.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-XDERILFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): Cc1c(-c2ccc(C(C)C)cc2)nc2ccccc2c1C(=O)O
InChIKey: QCYDLUSRDGFADT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 1566.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.38, ALogP 5.03, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetric method
Measurement: Kd = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: IRLYXIDQTLSACW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 309.37, ALogP 4.05, HBA 4, HBD 1, PSA 55.49, QED 0.79
Compound (SMILES): COCCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: ZYSXDENDCMWKPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 353.42, ALogP 4.07, HBA 5, HBD 1, PSA 64.72, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCO)cc(C(O)c2ccccc2)c1
InChIKey: VQOCJLDTMVDROS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.39, ALogP 3.41, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2cccc(Cl)c2)c1
InChIKey: MQGBOKFUDGFFAB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.84, ALogP 5.09, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2cccc(F)c2)c1
InChIKey: NJLYYCZSPVZXGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.38, ALogP 4.58, HBA 4, HBD 1, PSA 55.49, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(Cl)cc2)c1
InChIKey: XTVVTHPHTBWLMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.84, ALogP 5.09, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(F)cc2)c1
InChIKey: NCTNOXNXLUNROT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.38, ALogP 4.58, HBA 4, HBD 1, PSA 55.49, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: YJOGWEAGBDOZON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.49, QED 0.75
Compound (SMILES): CC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: BLNKHZBHJDYSGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-SFHVURJKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(C#N)cc3)c2c1
InChIKey: MLWRFWIMTXIJLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.38, ALogP 4.23, HBA 5, HBD 0, PSA 67.64, QED 0.56
Compound (SMILES): Clc1cc(Cl)cc(N2CCNCC2)c1
InChIKey: LISGMSBYRAXPJH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1cc(N2CCNCC2)c2ccccc2n1
InChIKey: XYBLCORUTWKJOI-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 606000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Cc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SVALUENWPLKUMZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 230.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.45, ALogP 2.53, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCC4)cc2)CCC1
InChIKey: BNHWRSBSILXSEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 416.57, ALogP 6.67, HBA 2, HBD 0, PSA 9.86, QED 0.31
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)CCCC1
InChIKey: CNHPXUMQURIPRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.62, ALogP 7.45, HBA 2, HBD 0, PSA 9.86, QED 0.27
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCCC4)cc2)CCCCC1
InChIKey: BSLXQBLJOATMCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 472.68, ALogP 8.23, HBA 2, HBD 0, PSA 9.86, QED 0.23
Compound (SMILES): O=[N+]([O-])CBr
InChIKey: DNPRVXJGNANVCZ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 139.94, ALogP 0.62, HBA 2, HBD 0, PSA 43.14, QED 0.23
Compound (SMILES): O=[N+]([O-])/C(Br)=C/c1ccc(Br)o1
InChIKey: MJPPGVVIDGQOQT-HWKANZROSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.9, ALogP 3.01, HBA 3, HBD 0, PSA 56.28, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(Br)o1
InChIKey: ZPOIRJXWLVUIPT-ONEGZZNKSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 218.01, ALogP 2.29, HBA 3, HBD 0, PSA 56.28, QED 0.56
Compound (SMILES): CCCCCCOS(N)(=O)=O
InChIKey: BJLJBRCPDABXCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 181.26, ALogP 0.79, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CCCC(CCC)COS(N)(=O)=O
InChIKey: FPKSHVRFEGQGCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 209.31, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.69
Compound (SMILES): COC(=O)[C@H](C)NS(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: GNCCTDKUYQRHGJ-LURJTMIESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 282.32, ALogP -0.09, HBA 6, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): COc1cccc2nc(C#Cc3ccccc3)ccc12
InChIKey: JKTIXUXRNOXCFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 259.31, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): COc1cccc2nc(C#Cc3cccnc3)ccc12
InChIKey: DLCTXPGSSFTQPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 260.3, ALogP 3.04, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): C(#Cc1ccc2ccccc2n1)c1ccccn1
InChIKey: IRXAEZFKUGBIIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 230.27, ALogP 3.03, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): Brc1cccc2nc(C#Cc3ccccn3)ccc12
InChIKey: QUNXIQXRXOIXOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.17, ALogP 3.79, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: IHMGTTHADPULSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells overexpressing Flk-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.29, ALogP 4.23, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: CYPPOEGHMPBJMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 427.28, ALogP 4.37, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2nc(N)nc3[nH]c(CCc4ccccn4)cc23)c1
InChIKey: ZTFKHKPWTHOZSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.42, ALogP 3.45, HBA 5, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): COc1cc2c(cc1N)n(C)c(=O)n2C
InChIKey: FUANRVOPAVWOIK-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 207.23, ALogP 0.47, HBA 5, HBD 1, PSA 62.18, QED 0.69
Compound (SMILES): Nc1cc(N2CCCCC2)ccc1N1CCCCC1
InChIKey: WAOUXZZNLNSGRH-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 259.4, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.83
Compound (SMILES): Oc1ccc(/N=C/C=N/c2ccc(O)cc2)cc1
InChIKey: ARIIAXPLJDKFOI-KAVGSWPWSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 240.26, ALogP 3.2, HBA 4, HBD 2, PSA 65.18, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: JYOXUGWDXPAIKN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 536.41, ALogP 3.94, HBA 8, HBD 5, PSA 133.17, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: IYKHGFKULXXVLL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 550.44, ALogP 4.33, HBA 8, HBD 5, PSA 133.17, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: KDJYNSNJQAGNGF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 564.47, ALogP 4.72, HBA 8, HBD 5, PSA 133.17, QED 0.18
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: JBHCVRFFLNUTIW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 578.49, ALogP 5.11, HBA 8, HBD 5, PSA 133.17, QED 0.16
Compound (SMILES): COc1ccc(C2=NN(CCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: WEDLHRUWVIHDGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 497.59, ALogP 2.58, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: LOLOJUCTWYOWPX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 525.65, ALogP 3.36, HBA 8, HBD 4, PSA 123.85, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: PXPBZSMJNONRMS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 539.67, ALogP 3.75, HBA 8, HBD 4, PSA 123.85, QED 0.29
Compound (SMILES): COc1ccc(C2=NN(CCCCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: MQZFVRQZYSHTGJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea pig trachea assessed as relaxation of histamine-induced precontracted tracheal rings
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 553.7, ALogP 4.14, HBA 8, HBD 4, PSA 123.85, QED 0.26
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1
InChIKey: JQPNVLABZWBWEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.45, ALogP 1.95, HBA 7, HBD 2, PSA 99.52, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(N2CCOCC2)c1
InChIKey: DNZHKQMESCYJCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.48, ALogP 2.2, HBA 7, HBD 2, PSA 99.52, QED 0.78
Compound (SMILES): COc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ULSWBNKDTMSHNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.43, ALogP 3.18, HBA 6, HBD 2, PSA 99.94, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1
InChIKey: IZQBFFXMDOOSIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 409.49, ALogP 4.02, HBA 6, HBD 2, PSA 99.94, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2cccc3cnccc23)c1
InChIKey: MGLLCDAARSVGLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.52, ALogP 4.58, HBA 6, HBD 2, PSA 99.94, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1
InChIKey: IRYPYLJABZFCQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.48, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1
InChIKey: OCUSHEZHCMEOMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.51, ALogP 3.81, HBA 7, HBD 2, PSA 105.51, QED 0.61
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIKey: JWHCFABOVLDALW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 378.39, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc23)c(F)c1F
InChIKey: IZVPWZQAMQFEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.42, ALogP 2.55, HBA 6, HBD 1, PSA 90.34, QED 0.38
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(F)c1F
InChIKey: NDGFDPNDSCUUBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.48, ALogP 5.1, HBA 4, HBD 2, PSA 88.84, QED 0.31
Compound (SMILES): CCCSc1ccc(S(N)(=O)=O)cc1
InChIKey: QFWWUTSCPNTDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 231.34, ALogP 1.84, HBA 3, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1
InChIKey: BIDLYFNXVUUEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.41, ALogP 2.67, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
InChIKey: ODAPZIQZQHNWJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 321.25, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIKey: OHXLGCSDOPKBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 351.35, ALogP 3.18, HBA 3, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIKey: OLILEWSPHMMGID-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 334.29, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
InChIKey: DBTMJCTWNCXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.32, ALogP 2.25, HBA 4, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1F
InChIKey: QVTWNMKKLBUIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 365.37, ALogP 3.23, HBA 3, HBD 1, PSA 60.16, QED 0.5
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(F)c1F
InChIKey: XJNXCEJSOGKOSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.37, ALogP 1.91, HBA 4, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIKey: WLSLHJBYMHTPIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.26, ALogP 0.73, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): Cc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIKey: BPYBAELOXGVWRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.43, ALogP 4.11, HBA 3, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIKey: YVWIZEXTHJMGAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 394.4, ALogP 3.65, HBA 5, HBD 1, PSA 73.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZWVYQZBCSXCUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 247.14, ALogP 1.03, HBA 2, HBD 1, PSA 60.16, QED 0.46
Compound (SMILES): NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LXAQZCRVFSTIKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.18, ALogP 0.18, HBA 4, HBD 3, PSA 98.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F
InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.29, ALogP 2.34, HBA 4, HBD 2, PSA 84.55, QED 0.39
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LKPIFWBRFVJTMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 303.3, ALogP 2.39, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCC(=O)O)c(F)c1F
InChIKey: GIYUNGDCOATLAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.26, ALogP 1.07, HBA 4, HBD 2, PSA 97.46, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F
InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 333.28, ALogP 1.46, HBA 4, HBD 2, PSA 97.46, QED 0.48
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human GST-tagged phosphorylated full length PYK2 (1 to 967) using Poly-(GT)-biotin as substrate by HTRF analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIKey: ZOPISKDOFNFRTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: AJAGRFHHTYBASE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: XCXAPZCDJCETGS-KBPBESRZSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9