lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: ZLJZDYOBXVOTSA-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: ZLJZDYOBXVOTSA-XMMPIXPASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): Cc1cccc(C#N)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: LXXVOFSEARSYCJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.39, ALogP 4.08, HBA 7, HBD 1, PSA 88.65, QED 0.59
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccccn4)cc23)n1
InChIKey: PBJSTJDOBCOIKM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.34, ALogP 3.29, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC#CC(N)=O
InChIKey: CWSHRYBQVIQWGM-UNERYHBUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 534.51, ALogP 0.3, HBA 6, HBD 5, PSA 188.36, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(C)C
InChIKey: TWNSOOQAGSKNNC-DVSUQKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 580.62, ALogP 2.1, HBA 6, HBD 5, PSA 188.36, QED 0.16
Compound (SMILES): COc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIKey: WJKIDBQCXNLTLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 1.8, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1nc(N)nc(Nc2cccc(Cl)c2)n1
InChIKey: FXCRDZSNWFRQAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.68, ALogP 2.16, HBA 5, HBD 2, PSA 76.72, QED 0.83
Compound (SMILES): O=C(O)Cc1ccc2oc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc2c1
InChIKey: AANMNNSUDXTLGF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 592.06, ALogP 8.61, HBA 3, HBD 1, PSA 53.68, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc2cc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)oc2c1
InChIKey: ZCCZMYDWILRCGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 592.06, ALogP 8.61, HBA 3, HBD 1, PSA 53.68, QED 0.17
Compound (SMILES): CC(C)(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: IAXOISXBOXYVMG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 610.12, ALogP 8.82, HBA 3, HBD 1, PSA 49.77, QED 0.15
Compound (SMILES): CC(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: AVNLUJALSLNPNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 596.09, ALogP 8.65, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): CCC(CC)(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: TYOGYVGOHLVBEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 638.17, ALogP 9.6, HBA 3, HBD 1, PSA 49.77, QED 0.13
Compound (SMILES): C[C@H](CCOc1cccc(C(C)(C)C(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: DWBDSQMGSRVGMI-RUZDIDTESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 624.14, ALogP 9.21, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): O=C(O)C1CCCc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: OHQDOFBGVQTUAB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 622.13, ALogP 8.97, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): COP(=O)(OC)OC(c1ccccc1)C(F)(F)F
InChIKey: LEDQZLXLDMICCN-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase by Lineweaver-Burke analysis
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 284.17, ALogP 3.71, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): CCOP(=O)(OCC)OC(c1ccccc1)C(F)(F)F
InChIKey: LLGREQYHEQMYRW-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase by Lineweaver-Burke analysis
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.22, ALogP 4.49, HBA 4, HBD 0, PSA 44.76, QED 0.7
Compound (SMILES): CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: CKHWLHPHVXMPHI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.46, ALogP 3.92, HBA 8, HBD 1, PSA 99, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cc[nH]n3)c2c1
InChIKey: RXGYMTMITMREME-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.41, ALogP 3.43, HBA 7, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): Cc1nc(N)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: SWRAGFJRKDLXPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.12, ALogP 2.81, HBA 5, HBD 2, PSA 76.72, QED 0.88
Compound (SMILES): CCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F
InChIKey: BREZEIOVGIZIOU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase by Lineweaver-Burke analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 368.33, ALogP 6.05, HBA 4, HBD 0, PSA 44.76, QED 0.35
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4cnccn4)cc23)n1
InChIKey: VDNZMIFVFXYAMK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.33, ALogP 2.69, HBA 8, HBD 1, PSA 90.64, QED 0.62
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccncn4)cc23)n1
InChIKey: SKHAEWHXUGHODE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.33, ALogP 2.69, HBA 8, HBD 1, PSA 90.64, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: BUFBVCZFLNKRGZ-IDYIDBLESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 600.61, ALogP 2.13, HBA 6, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCc1ccccc1
InChIKey: MDEICRHUOPYMJM-WLIJSJDBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 657.66, ALogP 1.37, HBA 7, HBD 6, PSA 217.46, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC(N)=O)C(=O)NCc1ccccc1
InChIKey: VZUPWZHKGLTTQP-NIDMRMLBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 685.72, ALogP 2.15, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
InChIKey: RNLQQRFAMDEKKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.52, ALogP 5.72, HBA 8, HBD 1, PSA 87.62, QED 0.36
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: IMQLUYVCVAGOQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: MOALCIOHALXUMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.52, ALogP 4.34, HBA 7, HBD 2, PSA 120.09, QED 0.45
Compound (SMILES): Cc1nc(N)nc(Nc2cccc(Br)c2)n1
InChIKey: BGUXIMMMEXKGNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.13, ALogP 2.27, HBA 5, HBD 2, PSA 76.72, QED 0.88
Compound (SMILES): Nc1nc(CCl)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: YGFYSIVFSJIOFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.68, ALogP 1.84, HBA 7, HBD 2, PSA 119.86, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1CCC(N)=O
InChIKey: XVTPMDGKRKDQLY-ZRJFIBTNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 578.6, ALogP 1.95, HBA 6, HBD 4, PSA 179.57, QED 0.21
Compound (SMILES): CC(C)C[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: STKROMUCNJTVFE-OONMUKGGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 594.65, ALogP 2.49, HBA 6, HBD 5, PSA 188.36, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)COC(N)=O
InChIKey: KBLQNQUIVGTOCR-WMURCJPXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.54, ALogP 1.29, HBA 7, HBD 5, PSA 197.59, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](COCc1ccccc1)COC(N)=O
InChIKey: NSNBIUCACPHHFH-ZMMXBVLESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 660.66, ALogP 2.49, HBA 8, HBD 5, PSA 206.82, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COC(N)=O)[C@@H](C)OCc1ccccc1
InChIKey: JOQLWLWWTUURJK-HNPVGXPJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 674.69, ALogP 2.88, HBA 8, HBD 5, PSA 206.82, QED 0.13
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIKey: GRNITOQJNIFSSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 1.8, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2)N1
InChIKey: JPHQETJAWFRRBM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 217.28, ALogP 1.11, HBA 5, HBD 3, PSA 74.8, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2Cl)N1
InChIKey: NFAPARBFVDLKOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.72, ALogP 1.76, HBA 5, HBD 3, PSA 74.8, QED 0.71
Compound (SMILES): Nc1nc(CCl)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: BVXIQAHVNCQTQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.57, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.85
Compound (SMILES): Nc1nc(CCl)nc(Nc2cccc(Br)c2)n1
InChIKey: METZUWDPNJJVOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.57, ALogP 2.7, HBA 5, HBD 2, PSA 76.72, QED 0.85
Compound (SMILES): Cn1cnnc1Sc1ccc2ncnc(Nc3nccs3)c2c1
InChIKey: NSAWKSYKZABCHW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.43, ALogP 3.11, HBA 9, HBD 1, PSA 81.41, QED 0.61
Compound (SMILES): Cc1csc(Nc2ncnc3ccc(Sc4nncn4C)cc23)n1
InChIKey: DPRXXHHICPMXGX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.45, ALogP 3.42, HBA 9, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: KLYQDJNGFRQPRS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.47, ALogP 3.87, HBA 9, HBD 1, PSA 106.96, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccccn3)c2c1
InChIKey: GBCXGXUCWUJGOS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.43, ALogP 4.1, HBA 7, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CN[C@H](C(N)=O)C1
InChIKey: ONMDKANZHXHLLQ-GQBIVPRBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 565.56, ALogP 0.03, HBA 7, HBD 6, PSA 200.39, QED 0.16
Compound (SMILES): CCCC[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: AMGMPBNXKNDPNW-UORUKHMBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 594.65, ALogP 2.63, HBA 6, HBD 5, PSA 188.36, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)Cc1ccc(O)cc1
InChIKey: DMZDOPZJXNMUON-PEUUUHDDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 644.66, ALogP 2.39, HBA 7, HBD 6, PSA 208.59, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)COCc1ccccc1
InChIKey: CINCFYVTKZKQQZ-IHUDFSJGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 658.69, ALogP 2.66, HBA 7, HBD 5, PSA 197.59, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccccc1
InChIKey: LRHKKWMJLKMAAE-FKPMJMJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 672.72, ALogP 3.05, HBA 7, HBD 5, PSA 197.59, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)COC(N)=O
InChIKey: UCWGFRDDDLEMPD-ZAGLUKGXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 611.59, ALogP 0.54, HBA 8, HBD 6, PSA 240.68, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN1CCCCC1
InChIKey: DDHKIVGEYBILJR-DBZAZGPWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 635.7, ALogP 1.93, HBA 7, HBD 5, PSA 191.6, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN1CCN(C)CC1
InChIKey: PTHZPTFDHJIOAE-IAQCLVASSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 650.71, ALogP 0.69, HBA 8, HBD 5, PSA 194.84, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCNC(N)=O
InChIKey: AYFXCCYKDMXJHE-RJHNKFTKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 539.53, ALogP 0.48, HBA 6, HBD 6, PSA 200.39, QED 0.13
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
InChIKey: JUQWKHUSDMGHQR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.49, ALogP 5.41, HBA 8, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3C)ccn2)cc(OC)c1OC
InChIKey: ZHZJGNQEDNIJJP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.43, ALogP 4.66, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Cl)c2)N1
InChIKey: NMNVXXHAMZESQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.72, ALogP 1.76, HBA 5, HBD 3, PSA 74.8, QED 0.71
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2Br)N1
InChIKey: ANIMRBIDQOFWIG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: FZRDTEBLFOXQQJ-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.25, ALogP 6.39, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: FXNPEDAMRUWVAY-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 4.52, HBA 3, HBD 1, PSA 57.58, QED 0.65
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: NRKBJOURIBYOTP-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 518.66, ALogP 6.03, HBA 3, HBD 1, PSA 57.58, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: BZCJFGLOIONAEU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.14, ALogP 3.1, HBA 7, HBD 1, PSA 93.69, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNS(=O)(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: BAKJPRTXUIRICM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 708.31, ALogP 4.12, HBA 8, HBD 1, PSA 113.84, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HRWSGXXDVUKRRF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.25, ALogP 4.57, HBA 7, HBD 1, PSA 96.77, QED 0.26
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2C)C1
InChIKey: OOPTZAFRLNIAMD-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: NJKBQFTUKUHCGH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.38, ALogP 2.87, HBA 5, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: QVZUGQRQIVYFQX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.44, ALogP 2.81, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): CNCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: XDPTYEGBWHMTMF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.17, ALogP 3.36, HBA 7, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: GBKAEAJGSOLAES-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 658.27, ALogP 4.93, HBA 7, HBD 1, PSA 79.7, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: CXCDLXPYSUCCLQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.29, ALogP 5.28, HBA 7, HBD 0, PSA 70.91, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HOENRQXILVCXIJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 672.29, ALogP 4.98, HBA 7, HBD 1, PSA 79.7, QED 0.18
Compound (SMILES): Cc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1
InChIKey: ILEFYRZSXVSFBH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 672.29, ALogP 5.24, HBA 7, HBD 1, PSA 79.7, QED 0.23
Compound (SMILES): COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1
InChIKey: RDBXEODYTOMMBB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 688.29, ALogP 4.94, HBA 8, HBD 1, PSA 88.93, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: KAXBWGISEAJMID-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 692.71, ALogP 5.59, HBA 7, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)c(Cl)c5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: KJJHOXYCRFSKEX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 727.16, ALogP 6.24, HBA 7, HBD 1, PSA 79.7, QED 0.2
Compound (SMILES): CC(NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: BBVCFWJIGUDZPJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 672.3, ALogP 5.49, HBA 7, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN[C@@H](CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: CRCMNVQWPHBLNS-DHUJRADRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 688.29, ALogP 4.47, HBA 8, HBD 2, PSA 99.93, QED 0.22
Compound (SMILES): COC(=O)[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: TZLJXSAGEPCNMH-DIPNUNPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.3, ALogP 4.65, HBA 9, HBD 1, PSA 106, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: TZLJXSAGEPCNMH-QNGWXLTQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.3, ALogP 4.65, HBA 9, HBD 1, PSA 106, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: ZUHOBSMGMHKNEZ-XIFFEERXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.82, ALogP 6.29, HBA 8, HBD 1, PSA 108.21, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: YWTPUEVGTJTTOF-YTTGMZPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 712.74, ALogP 4.91, HBA 7, HBD 1, PSA 98.98, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C3CCNCC3)CC2)C1
InChIKey: YCTIEUYABNSKIG-PMERELPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 670.71, ALogP 4.65, HBA 7, HBD 2, PSA 90.7, QED 0.36
Compound (SMILES): CN1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: AFEWQUPETLCNGJ-HKBQPEDESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 684.73, ALogP 4.99, HBA 7, HBD 1, PSA 81.91, QED 0.35
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12
InChIKey: DJOXKKRRSXGVNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 333.84, ALogP 3.78, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Cc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: OTLXPFZNAMLUDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.46, ALogP 4.17, HBA 4, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: HFJOSVHIASIIRD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.56, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C(=O)C2CCCCC2)CC1
InChIKey: XEPILBQRDLHXAR-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.59, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12
InChIKey: MDBOHSQFSGLDSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 334.83, ALogP 2.54, HBA 5, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): Cc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: AQCMZXFFUKRLMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 371.85, ALogP 4.42, HBA 5, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CCc1ccc(-c2ccc3sc4c(=O)[nH]c(CN(C)C)nc4c3c2)cc1
InChIKey: JSOJYCSDBKJYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.49, ALogP 4.43, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: RVEDMOLIJBWGQX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.47, ALogP 3.37, HBA 5, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VICVZCMBYDYFRR-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 409.41, ALogP -0.97, HBA 10, HBD 4, PSA 147.31, QED 0.4
Compound (SMILES): C=Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: LGCIOVKFCKDKRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.37, ALogP 2.84, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
InChIKey: CPHAAKSWOQSYIW-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.44, ALogP 3.62, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1
InChIKey: PZACVAVZCMGALO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.44, ALogP 3.74, HBA 5, HBD 1, PSA 72.78, QED 0.6
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QPMWMOJXQPUBBF-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.39, ALogP -0.12, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CC[N+](C)(C2CCCCC2)CC1.[I-]
InChIKey: WWOMYJDHHOHGFY-UHFFFAOYSA-M
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.62, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: DSUSQUXNJRQJMI-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 335.82, ALogP 2.36, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: DSUSQUXNJRQJMI-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.82, ALogP 2.36, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): Cc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: ISYNRKKNWPXOCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.49, ALogP 4.24, HBA 5, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCC[N+]1(C)CC[N+](C)(C2CCCCC2)CC1.[I-].[I-]
InChIKey: SVLYPBDLWCTEAR-UHFFFAOYSA-L
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.65, ALogP 5.13, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: SAVHQKIDKMSOHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 349.84, ALogP 2.75, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIKey: OXVJMSLQZGSFME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 349.84, ALogP 2.75, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): Cc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIKey: PQYUEAJNIVGPAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 371.85, ALogP 4.42, HBA 5, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1
InChIKey: ZPMOHPZPZFESPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.42, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CCC(=O)N(c1ccc(C(C)NC(=O)[C@H]2O[C@@H](c3nc4c(NC5CCCC5)ncnc4[nH]3)[C@H](O)[C@@H]2O)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BNEDSCDAJNXWFC-QUKQHMBXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine receptor A2A
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 710.88, ALogP 4.2, HBA 10, HBD 5, PSA 168.83, QED 0.14
Compound (SMILES): C#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: VJZFGXCKDFGGEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.36, ALogP 2.18, HBA 4, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIKey: PJNOYUGDEFSKQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1
InChIKey: GXVGZXNLFFDMQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.45, ALogP 3.45, HBA 5, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GWYJBOYUQUUQGN-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.39, ALogP -0.19, HBA 10, HBD 4, PSA 134.78, QED 0.35