lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: AXCQPTOKEFXINS-JWCZRKTKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 590.7, ALogP -2.02, HBA 9, HBD 9, PSA 249.28, QED 0.06
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2ncnc2n1
InChIKey: YJGGCASIGXJBIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: MHXBLGVXWZIAGG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.26, ALogP 3.07, HBA 6, HBD 1, PSA 78.9, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1
InChIKey: ZTGNBWNHMITCPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: RRBKDKSQWXVXTA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.24, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): COc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
InChIKey: CIPVUQSDDVFBPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 299.76, ALogP 4.06, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(CCc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: GIAOFDUMLYWMNG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.52, ALogP 6.25, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCF
InChIKey: JWCIFGNNJSREBG-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.4, ALogP 0.98, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCF
InChIKey: BQDIORHRLCEWGW-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 384.43, ALogP 1.37, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: PIQHWGFQAFGKBN-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.46, ALogP 1.77, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(C)F
InChIKey: NORINPJAWOULPP-ABLWVSNPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): C=C(F)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: HCWVNDBXTZOJJT-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.41, ALogP 1.5, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: YNRZHOKTFKAHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.61, ALogP 6.54, HBA 5, HBD 1, PSA 77.76, QED 0.18
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: SLFUBDNHUUYAGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.6, ALogP 6.68, HBA 5, HBD 1, PSA 77.76, QED 0.17
Compound (SMILES): CCCc1cc(C(=O)c2ccc(OC)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: LVPGETDKDGGUPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.63, ALogP 6.54, HBA 6, HBD 1, PSA 86.99, QED 0.16
Compound (SMILES): CCCc1c(OCCCN2CCCc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ITOWIDRWCNSSCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.71, ALogP 7.49, HBA 5, HBD 1, PSA 76.07, QED 0.14
Compound (SMILES): CCCc1c(OCCCN2CCCc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: YKQQRVXBJOWHCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.71, ALogP 7.49, HBA 5, HBD 1, PSA 76.07, QED 0.14
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCN1CCCc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: JWJGBYOYIUOQEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.75, ALogP 8, HBA 5, HBD 1, PSA 76.07, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCN1CCCc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: IZSBRVOEQIGBIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.75, ALogP 8, HBA 5, HBD 1, PSA 76.07, QED 0.13
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc2ccccc2cc1O
InChIKey: QITNYKPAIYQWMI-ODCIPOBUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.11, ALogP 4.25, HBA 5, HBD 4, PSA 102.15, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1
InChIKey: LDEONHKKHKVPNL-GZIVZEMBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1 V445A mutant (unknown origin)
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 543.01, ALogP 5.3, HBA 4, HBD 3, PSA 81.92, QED 0.31
Compound (SMILES): N[C@@H](CCC(=O)N1Cc2ccccc2C1)C(=O)N1CCSC1
InChIKey: JNOFOYMRNFHINU-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.43, ALogP 1.17, HBA 4, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: BZVWGGYWRGKJIX-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.43, ALogP 1.19, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.O=C(O)C(F)(F)F
InChIKey: GJIFNLNADSOCOY-HAHMTZEBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.56, ALogP 2.41, HBA 6, HBD 1, PSA 108.89, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C
InChIKey: DTNPTKBZFKHCLF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 513.62, ALogP 3.2, HBA 12, HBD 3, PSA 122.76, QED 0.35
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C
InChIKey: CELAACRDIWTXLD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 557.68, ALogP 3.23, HBA 13, HBD 2, PSA 123.2, QED 0.34
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCN(C)CC3)n2)nc1C
InChIKey: WDGAZPUJXXWLBA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 571.7, ALogP 3.58, HBA 13, HBD 1, PSA 114.41, QED 0.34
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(F)c1
InChIKey: AXSMTSASKAIQRQ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: RDEMTRGFRJXDQJ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Br)c1
InChIKey: VBAWDFKNXJATPL-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: KNMQSIXWQIRNCP-NDXYWBNTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: OCWIKOKDXHQKGG-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ABWWRNPKXWVLTE-FOKYBFFNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 177.25, ALogP 1.76, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(O)c1
InChIKey: LHXCXWVHXOBEJM-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 163.22, ALogP 1.45, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: LPQAVKPTKBXDEY-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIKey: PRZAIAIMOMXLFZ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: SCWYDERMQNWYSU-DKTDACPLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 578.65, ALogP -3.69, HBA 10, HBD 10, PSA 269.51, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)O
InChIKey: IIESJRORKKINMK-SVXFZJLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 647.91, ALogP 0.39, HBA 9, HBD 8, PSA 217.77, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: CWOIIRRASFTQMW-RSYUGDCRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 656.88, ALogP 0.23, HBA 9, HBD 8, PSA 220.43, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: UZPBFJKTKLBILR-RSYUGDCRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 671.89, ALogP -0.69, HBA 10, HBD 9, PSA 246.45, QED 0.05
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: OEIMARJIXOFKDN-NHKCCNDQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 653.85, ALogP -0.39, HBA 9, HBD 9, PSA 246.45, QED 0.06
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)N(C)C)s3)c2cc1OC
InChIKey: CKYDKNBLVBVPCS-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.52, ALogP 5.4, HBA 7, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7[nH]ccc7c6)ccc45)nc23)CC1
InChIKey: RNEFKROUXLVXSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 5.01, HBA 4, HBD 3, PSA 79.63, QED 0.36
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=CNC7C=C6)ccc45)nc23)CC1
InChIKey: UPNHQTMDJHFYBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 4.22, HBA 5, HBD 3, PSA 75.87, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: GAXJSGLKTKGDQV-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.46
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCC2CC2)no1)NO
InChIKey: SJSLPFGXTJRLHN-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIKey: NGBVBJQUJJKRGF-NSCUHMNNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.08, ALogP 2.26, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc12
InChIKey: IRNPEZOYEXGJGN-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.57, ALogP 5.76, HBA 4, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: YDDYIKCCDDYARR-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.57, ALogP 6.31, HBA 4, HBD 0, PSA 32.67, QED 0.58
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc12
InChIKey: RYYJPTMWMZQTTI-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 368.5, ALogP 5.59, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CN/C1=N\c1cccc2ccccc12
InChIKey: QGYFKWAMDALPDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.52, ALogP 5.17, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccccc1
InChIKey: CBZKYVHIDDIEHG-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.51, ALogP 4.6, HBA 4, HBD 0, PSA 24.83, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(F)cc2C1
InChIKey: FQFOMCJJBJUMGO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 337.35, ALogP 3.41, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(Cl)cc2C1
InChIKey: OMWZPRJUHLJDJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 3487 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.81, ALogP 3.92, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: YTTPBZOWLZFAGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.39, ALogP 3.57, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: OPURQRDIBOFOLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.37, ALogP 2.96, HBA 4, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: DGYVIVHGBHLFLV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.44, ALogP 2.97, HBA 4, HBD 2, PSA 87.32, QED 0.72
Compound (SMILES): CCCC(CCC)(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZUMUBJHONGJAGF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.62, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CC2)c(C)c1
InChIKey: WLQGUZDUFXQXRB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 9023 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.49, ALogP 4.76, HBA 3, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCC2)c(C)c1
InChIKey: VOCZPFOLARMCLO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 459.55, ALogP 5.54, HBA 3, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCC2)c(C)c1
InChIKey: ACJDCIRPPARZQQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 473.57, ALogP 5.93, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: OPWCLDMBLALICS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 536.25, ALogP 6.55, HBA 5, HBD 1, PSA 69.04, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1Cl
InChIKey: WWSUIFXWPFYEPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1
InChIKey: NEGKWBFVVPQGGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
InChIKey: GIBDUBNVECNSLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.2, ALogP 6.82, HBA 4, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: PALFOWFKWLOCDM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 5.56, HBA 6, HBD 1, PSA 130.71, QED 0.34
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-VVBGOIRUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-Bungarotoxin from alpha-7 nAChR in rat brain cortex membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTMVYDOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTKOBJQYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-SMDQHNSPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-CSDGMEMJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-WYUVZMMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-KATIXKQHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccn2)no1)NO
InChIKey: QYMZESBXBCDLLC-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 3.12, HBA 7, HBD 3, PSA 130.24, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: RSGVORYAIGQYKC-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.61, HBA 7, HBD 4, PSA 154.65, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCCCC2)no1)NO
InChIKey: GIAVIYZYXMFIGR-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 392.5, ALogP 3.43, HBA 6, HBD 2, PSA 108.56, QED 0.52
Compound (SMILES): COc1ccc(OCC(=O)NC(c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: YQZBWJNBIMZQMS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.93, ALogP 4.9, HBA 6, HBD 2, PSA 89.91, QED 0.37
Compound (SMILES): COc1ccccc1/N=C1\OCC2(CCCCC2)CN1C(=S)SC
InChIKey: RLEWYHQZCLUYGO-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 364.54, ALogP 4.61, HBA 5, HBD 0, PSA 34.06, QED 0.72
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2nonc12
InChIKey: ABRYLIGMMJDXGN-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.51, ALogP 4.14, HBA 7, HBD 0, PSA 63.75, QED 0.69
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1nc(C(C)(C)C)cs1
InChIKey: NPFWJWIEKANQMB-HKWRFOASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.64, ALogP 5.36, HBA 6, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)no1
InChIKey: AASWZKUHCPCLMU-CYVLTUHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 381.57, ALogP 4.89, HBA 6, HBD 0, PSA 50.86, QED 0.65
Compound (SMILES): CCC(CC)(CC)c1cc(/N=C2\OCC3(CCCCC3)CN2C(=S)SC)on1
InChIKey: XVMQWFQVWAELNC-PYCFMQQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 423.65, ALogP 6.06, HBA 6, HBD 0, PSA 50.86, QED 0.54
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: WFPIXXHOAALQOF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.54, ALogP 2.9, HBA 5, HBD 2, PSA 90.56, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1
InChIKey: QJAQLNKXPMIWDB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCC2)c(C)c1
InChIKey: VAJWMCGTGCHONC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.6, ALogP 6.32, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCC2)c(C)c1
InChIKey: DRZBABLGPAMBFG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.63, ALogP 6.71, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCCCC2)c(C)c1
InChIKey: MPLHHHQTYRDVCF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.68, ALogP 7.49, HBA 3, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)Nc1ccccc1
InChIKey: OIHLAEIHISDJGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.19, ALogP 6.86, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-PKKHVXKMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: JRIDLXYLYGFXAV-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 428.53, ALogP 4.07, HBA 6, HBD 2, PSA 108.56, QED 0.44
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)on1
InChIKey: DJEZZMNZUHBGHH-CYVLTUHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 381.57, ALogP 4.89, HBA 6, HBD 0, PSA 50.86, QED 0.65
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(F)c2ccccc12
InChIKey: LFYNJSCSZFJKFZ-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.56, ALogP 5.9, HBA 4, HBD 0, PSA 24.83, QED 0.55
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
InChIKey: CZNZAYFZVJFITK-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.02, ALogP 6.41, HBA 4, HBD 0, PSA 24.83, QED 0.5
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2ccccc12
InChIKey: AJDTVHHXNKJGAN-GFMRDNFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.58, ALogP 5.63, HBA 5, HBD 0, PSA 48.62, QED 0.57
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: DEELNHPAZIFZKZ-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 429.57, ALogP 5.67, HBA 6, HBD 0, PSA 67.97, QED 0.35
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIKey: XGZZOAPITWLKJY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIKey: DSPGFBKVTVUENE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 424.48, ALogP 3.35, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1
InChIKey: AHRBXUXOSXBPRZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.84, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIKey: GLFYTVZQZCEWEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.84, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIKey: AYNMCJOEQAZMQI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 440.93, ALogP 3.86, HBA 5, HBD 2, PSA 79.48, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(C)cc(C)cc2C)(C(=O)O)CC1
InChIKey: VHBBOCHQPJCAGP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.62, ALogP 5.21, HBA 5, HBD 4, PSA 137.07, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1
InChIKey: XAXCGSHRQAWXRM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 4788 nM (pChEMBL 5.320000171661377)
Descriptors: MW 507.59, ALogP 5.76, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCc3ccccc3C2)c(C)c1
InChIKey: ZWWWJKRNSRHDLG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 521.62, ALogP 6.15, HBA 3, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1cccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)c1
InChIKey: DSRCAFSFCNIHTE-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 379.44, ALogP 3.77, HBA 6, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): CN(C)CCCc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cc1
InChIKey: UUJLJBCADQREGB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.68, ALogP 7.23, HBA 7, HBD 2, PSA 87.45, QED 0.17
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIKey: XYQKWUPJOALDBD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 601.66, ALogP 7.33, HBA 7, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIKey: FVOSZWWLOFOCFP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 601.66, ALogP 7.33, HBA 7, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: CXJXRPHNFJSDRE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.43, ALogP 4.57, HBA 6, HBD 2, PSA 98.2, QED 0.42
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cccc(C#N)c3)nn2c(N)n1
InChIKey: ZPTQAAHWOAPCNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 489.53, ALogP 2.78, HBA 9, HBD 1, PSA 102.61, QED 0.44
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(N(C)C)c2ccccc12
InChIKey: AMKBEWIJKOTSFP-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 427.64, ALogP 5.82, HBA 5, HBD 0, PSA 28.07, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2c1CCCC2
InChIKey: RIWVQFSZYQSWCS-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.6, ALogP 5.48, HBA 4, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2c1CCCC2
InChIKey: BCWJYROMIONJNF-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.05, ALogP 6.14, HBA 4, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2c1CCCC2
InChIKey: PWUSKHRHXMPHEU-GFMRDNFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 413.61, ALogP 5.36, HBA 5, HBD 0, PSA 48.62, QED 0.58
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1
InChIKey: UOXRTIKWBSTCSB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.42, ALogP 3.58, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C)cc2C1
InChIKey: OMIVWOJQGZNENJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.42, ALogP 3.58, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: KPTLLDAXZGPLSV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.51, ALogP 3.52, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1
InChIKey: MCQBNMPALTYSES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)C)c(C)c1
InChIKey: RAWZOYGRPWETBF-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.54, ALogP 5.25, HBA 3, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)(C)C)c(C)c1
InChIKey: WELDJBWSWBTAQE-HSZRJFAPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.39