lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cc1
InChIKey: LLCSJKQUHUWARX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: AZSKFKJKCAZBMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.59, ALogP 5.15, HBA 6, HBD 2, PSA 77.82, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VDCDDVXDIDNVQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.59, ALogP 5.15, HBA 6, HBD 2, PSA 77.82, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HCEHNSZBIJRVFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.57, ALogP 5.11, HBA 6, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1
InChIKey: HFFLQUJDKJPLGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.5, ALogP 5.2, HBA 5, HBD 0, PSA 58.45, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(O)c1
InChIKey: GHOQOHDGWGIYSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: VIRQSHPZGPOTDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): CC1CC(=O)NN=C1c1c(C(C)C)nn2ccccc12
InChIKey: FBMGIJYUJOIVIO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(-c2ccc(C(F)(F)F)cn2)n1CCC(F)(F)F
InChIKey: UOSRJAOUANPBAN-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.8, ALogP 4.8, HBA 8, HBD 0, PSA 116.28, QED 0.25
Compound (SMILES): N#Cc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(-c2ccccn2)n1CCC(F)(F)F
InChIKey: JDNQWCFSKPECIF-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.82, ALogP 3.74, HBA 7, HBD 0, PSA 96.93, QED 0.57
Compound (SMILES): CCCn1c(CN2C(=O)COc3c2cc(Cl)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1
InChIKey: AAMMMTHCBLGALB-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.28, ALogP 3.89, HBA 8, HBD 0, PSA 116.28, QED 0.4
Compound (SMILES): CCCn1c(CN2C(=O)COc3c2cc(C)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1
InChIKey: YFWBOSCQBMUXBB-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.86, ALogP 3.55, HBA 8, HBD 0, PSA 116.28, QED 0.42
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccc(Cl)cn1
InChIKey: POSSLJXFNDOHKV-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.89, ALogP 3.95, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1
InChIKey: MVJVDYKYYNCJKS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.45, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCCn1c(CN2C(=O)COc3c2cc(Cl)cc3[N+](=O)[O-])nnc1-c1ncccc1C
InChIKey: UZKJIBCBXAWJTG-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.86, ALogP 3.55, HBA 8, HBD 0, PSA 116.28, QED 0.42
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIKey: YYWJQGMKDLNXHG-VQTJNVASSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.53, ALogP 4.5, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1[C@@H]1CCc2ccccc2C1
InChIKey: NLXNRWHEIIZDBZ-OAQYLSRUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.55, ALogP 4.5, HBA 5, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc2C1
InChIKey: AISQZZOMEDBDQL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.53, ALogP 4.11, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1
InChIKey: KHRNKTNIGFRANJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 401.47, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCCCO5)n3)cc21
InChIKey: FQYJPJCURIYLNH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 2.66, HBA 6, HBD 3, PSA 101.16, QED 0.58
Compound (SMILES): CC(C)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIKey: HEJHXDYULVMEKQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 401.51, ALogP 3.63, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccccc4F)n3)cc21
InChIKey: REBLJHSDQODSAN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 377.42, ALogP 2.64, HBA 4, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cccc(F)c4)n3)cc21
InChIKey: HSTAZHAJDWPDQD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 377.42, ALogP 2.64, HBA 4, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C1NCC2(CCOCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: BEQQCXJEJOWVOU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.43, ALogP 2.66, HBA 6, HBD 2, PSA 98.36, QED 0.68
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
InChIKey: YIOWMBJTJDJKEK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.45, ALogP 3.25, HBA 5, HBD 3, PSA 95.84, QED 0.48
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIKey: SVEWYPKFWQTITP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.48, ALogP 3.59, HBA 5, HBD 2, PSA 87.05, QED 0.52
Compound (SMILES): CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIKey: QJSFMBMLYRDOMB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.51, ALogP 3.98, HBA 5, HBD 2, PSA 87.05, QED 0.52
Compound (SMILES): CC(=O)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIKey: PNSAXRDZQXBQNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.47, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cccc(C(F)(F)F)c4)n3)cc21
InChIKey: UJPFVKSGRMCATN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)n3)cc21
InChIKey: GVVFBBCDUKYDOI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1
InChIKey: NNTBWLJXCUKFPB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.54, ALogP 3.8, HBA 4, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5ccccc5c4)n3)cc21
InChIKey: YZAILENMJOUFMG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 409.49, ALogP 3.66, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc(Cl)cc(Cl)c4)n3)cc21
InChIKey: YOQPANSJZKFLMM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 428.32, ALogP 3.81, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)n3)cc21
InChIKey: MVYSDVQLMDMXOP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.48, ALogP 3.05, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: NDVQWFQPWFFHJY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIKey: LRQYWJHBWMMKCY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): Nc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1
InChIKey: PHJUBBLFCVIXDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.44, ALogP 1.48, HBA 6, HBD 4, PSA 121.61, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1
InChIKey: IDUCVMPPUQEZII-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 431.5, ALogP 2.25, HBA 6, HBD 4, PSA 124.69, QED 0.5
Compound (SMILES): Nc1ncc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1
InChIKey: UEEGPWPCUKOTQB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 376.42, ALogP 0.88, HBA 7, HBD 4, PSA 134.5, QED 0.52
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cnc(NC5CCCC5)nc4)n3)cc21
InChIKey: PAKKBWJNHBQVIH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.54, ALogP 2.65, HBA 7, HBD 4, PSA 120.51, QED 0.49
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
InChIKey: ALNWXNDKZNZXRC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.45, ALogP 3.25, HBA 5, HBD 3, PSA 95.84, QED 0.48
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-QFIPXVFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-JOCHJYFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-NRFANRHFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-OAQYLSRUSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): Cc1ccc2nc(SCC#N)n3nc(C)nc3c2c1
InChIKey: LWQGGGFEXBOZHI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.33, ALogP 2.51, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nc(SCC#N)n1nc(C)nc21
InChIKey: WHBYGLZKPJMFPC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.33, ALogP 2.51, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3c(C(F)(F)F)cccc3nc(SCC#N)n2n1
InChIKey: DXCRUSNVZFYARD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.3, ALogP 3.22, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3c(Br)cccc3nc(SCC#N)n2n1
InChIKey: CJXVNSHILMFFJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.2, ALogP 2.96, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3ccc(Br)cc3nc(SCC#N)n2n1
InChIKey: JPDWRECHBKLSKF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.2, ALogP 2.96, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3ccc(C(F)(F)F)cc3nc(SCC#N)n2n1
InChIKey: UWEANCOKGUNOBA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.3, ALogP 3.22, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1
InChIKey: ZACOROICAKOFAL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 334.2, ALogP 2.96, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3cc(Cl)ccc3nc(SCC#N)n2n1
InChIKey: JVWVOSDINSVKSI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.75, ALogP 2.86, HBA 6, HBD 0, PSA 66.87, QED 0.54
Compound (SMILES): COc1ccc2nc(SCC#N)n3nc(C)nc3c2c1
InChIKey: JSCUJEZSIZYVFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.33, ALogP 2.21, HBA 7, HBD 0, PSA 76.1, QED 0.54
Compound (SMILES): Cc1nc2c3cc(-c4ccccc4)ccc3nc(SCC#N)n2n1
InChIKey: HFFAPEACMGKZGN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 3.87, HBA 6, HBD 0, PSA 66.87, QED 0.42
Compound (SMILES): Cc1nc2c3cc(N4CCOCC4)ccc3nc(SCC#N)n2n1
InChIKey: UBUNOVOWKVYMLU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.41, ALogP 2.04, HBA 8, HBD 0, PSA 79.34, QED 0.53
Compound (SMILES): COc1cc2nc(SCC#N)n3nc(C)nc3c2cc1OC
InChIKey: JWAOVYUYJQDZNG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.36, ALogP 2.22, HBA 8, HBD 0, PSA 85.33, QED 0.54
Compound (SMILES): Cc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2n1
InChIKey: GSNZRAZHRXUNIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.29, ALogP 4.87, HBA 6, HBD 0, PSA 60.15, QED 0.28
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3ccncc3)n2n1
InChIKey: MEUJDWDBWQKIQM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.38, ALogP 3.27, HBA 6, HBD 0, PSA 55.97, QED 0.43
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3ncc[nH]3)n2n1
InChIKey: UOHYYEOWBSMAGB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 296.36, ALogP 2.6, HBA 6, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4n3C)n2n1
InChIKey: JLAZCBBRKVKLED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.45, ALogP 3.76, HBA 7, HBD 0, PSA 60.9, QED 0.36
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4o3)n2n1
InChIKey: CNQSQTNBHKLGAA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.4, ALogP 4.02, HBA 7, HBD 0, PSA 69.11, QED 0.36
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3cn4cccnc4n3)n2n1
InChIKey: AVDWLKUCVZKGDP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.41, ALogP 2.92, HBA 8, HBD 0, PSA 73.27, QED 0.37
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1
InChIKey: MMXXQLPIJCZTPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.42, ALogP 3.53, HBA 7, HBD 0, PSA 60.38, QED 0.37
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3ccc4ccccc4n3)n2n1
InChIKey: NUYJEGWRARPENQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.44, ALogP 4.43, HBA 6, HBD 0, PSA 55.97, QED 0.35
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3cn4ccsc4n3)n2n1
InChIKey: KSHIETZLWIPAJS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.45, ALogP 3.59, HBA 8, HBD 0, PSA 60.38, QED 0.37
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: SDZHILUJVFJUDZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.48, ALogP 4.28, HBA 7, HBD 0, PSA 60.9, QED 0.34
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4Cl)cn3C)n2n1
InChIKey: ISTRTXIBZGNLMS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.93, ALogP 4.93, HBA 7, HBD 0, PSA 60.9, QED 0.3
Compound (SMILES): COc1ccc(-c2cn(C)c(CSc3nc4ccccc4c4nc(C)nn34)n2)cc1
InChIKey: LRXMTZJJWITRMA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.51, ALogP 4.29, HBA 8, HBD 0, PSA 70.13, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: JXDBAMPVBYMQEE-XGGVPNMNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: UXLBCGXDZQCSQS-IADCTJSHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.11, ALogP 3.29, HBA 9, HBD 0, PSA 118.58, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RPCBSKXAEBFLCT-BDOPKQKUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3nccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: XSVCEDLKELNLBS-SSVXIMEWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 632.1, ALogP 1.66, HBA 11, HBD 1, PSA 151.7, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: LGZSJWGVSJWHSN-HHCKTEBMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 662.12, ALogP 1.67, HBA 12, HBD 1, PSA 160.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RIEZNJOLFDSQNS-YTWZBVJHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: BJPPSTZIMCILME-NHZFLZHXSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: UGAUVYQFLMYIQP-ZJJOJAIXSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OSJMAQIACACGDU-WHMAPKLYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: XFYAWJKXDPURTA-BFGHFXMOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: KEWYHZTWCRARDP-MFACQUFMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ccccc3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: AFZAVVBREFXQLX-AKWYTYQQSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 620.13, ALogP 5.58, HBA 8, HBD 0, PSA 98.27, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ccccn3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OWRASIZNHNCSKC-VXPBITRUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 621.12, ALogP 4.97, HBA 9, HBD 0, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3cccs3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OGXSNUZDTWPNAU-FZNWDQQTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.16, ALogP 5.64, HBA 9, HBD 0, PSA 98.27, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3nccs3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: YTAMJXNYZKCVAK-IZCXSWDTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 627.14, ALogP 5.03, HBA 10, HBD 0, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ncco3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: ASOTVOFICYBESK-IZCXSWDTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 611.08, ALogP 4.57, HBA 10, HBD 0, PSA 124.3, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: NCSCKPXPEIUAQN-CUBQBAPOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.05, ALogP 4.56, HBA 9, HBD 0, PSA 115.07, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: NUWNAUVHMPVPKS-BFGHFXMOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 663.2, ALogP 5.76, HBA 9, HBD 0, PSA 105.42, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: OAIPTJXKMLWSCX-GMCHKSTQSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 637.16, ALogP 5.22, HBA 9, HBD 0, PSA 105.42, QED 0.24
Compound (SMILES): CNCc1ccc(OC)c([C@@]2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
InChIKey: CCDGXHHJZYGCCT-JTSJOTPCSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 623.13, ALogP 4.88, HBA 9, HBD 1, PSA 114.21, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: XEJCDFZDXXUIAO-MFACQUFMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 692.24, ALogP 4.91, HBA 10, HBD 0, PSA 108.66, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(F)c1O
InChIKey: SIUQZYNLSGJJCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cc(F)ccc1O
InChIKey: UEKKBQYUBLZVCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccc(F)cc1O
InChIKey: QGYYUJZCAWNHRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cn1
InChIKey: PTUVLVDEOIATPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 4.38, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@H]1C
InChIKey: FBMGIJYUJOIVIO-SNVBAGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@@H]1C
InChIKey: FBMGIJYUJOIVIO-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)CC1
InChIKey: HCTNRDNHFBBRNW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.31, ALogP 2.07, HBA 4, HBD 1, PSA 58.76, QED 0.89
Compound (SMILES): CC(C)c1nn2ccccc2c1-c1ccc(=O)[nH]n1
InChIKey: HVJMIIQESHZSTK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 254.29, ALogP 2.21, HBA 4, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C1CC2CCc3nn4ccccc4c3C2=NN1
InChIKey: BFNBAKBYRCMXIJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 240.27, ALogP 1.12, HBA 4, HBD 1, PSA 58.76, QED 0.75
Compound (SMILES): O=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1
InChIKey: NKDUEEAIIYMKAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.39, ALogP 3.03, HBA 4, HBD 0, PSA 49.97, QED 0.73
Compound (SMILES): CC12CCc3nn4ccccc4c3C1=NNC(=O)C2
InChIKey: SDXDHFGYMNLOKM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.29, ALogP 1.51, HBA 4, HBD 1, PSA 58.76, QED 0.77
Compound (SMILES): CC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2
InChIKey: FUHDPTQIFZAVRJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 3.42, HBA 4, HBD 0, PSA 49.97, QED 0.72
Compound (SMILES): O=c1cc2c(n[nH]1)-c1c(nn3ccccc13)CC2
InChIKey: VAUPDEYJCYIXFQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 238.25, ALogP 1.18, HBA 4, HBD 1, PSA 63.05, QED 0.64
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1c(nn3ccccc13)CC2
InChIKey: ICCMBQXKXPJDQR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.38, ALogP 2.7, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(C)c1nn2cccc3c2c1C1=NNC(=O)CC1C3
InChIKey: ILWSFPXUPRYFBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 268.32, ALogP 1.85, HBA 4, HBD 1, PSA 58.76, QED 0.86
Compound (SMILES): CC(C)c1nn2cccc3c2c1C1=NN(Cc2ccccc2)C(=O)CC1C3
InChIKey: NQGGECMPINHXDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.45, ALogP 3.77, HBA 4, HBD 0, PSA 49.97, QED 0.72
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NN(Cc2ccccc2)C(=O)CC1
InChIKey: DRLAPHCVJIIJPV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.98, HBA 4, HBD 0, PSA 49.97, QED 0.72
Compound (SMILES): COc1cccc2c(C3=NNC(=O)CC3)c(C(C)C)nn12
InChIKey: FQVBEABVUMCKLE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.33, ALogP 2.08, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1cccc2c(C3=NN(Cc4ccccc4)C(=O)CC3)c(C(C)C)nn12
InChIKey: XJQUCNLRBNEHNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.46, ALogP 3.99, HBA 5, HBD 0, PSA 59.2, QED 0.68
Compound (SMILES): CC(C)c1nn2ccccc2c1-c1ccc(Cl)nn1
InChIKey: WYMGHYURHRYYAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 272.74, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.72