lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO
InChIKey: ZNWYSMPXXYESDV-MNOVXSKESA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.44, ALogP 0.3, HBA 7, HBD 4, PSA 111.29, QED 0.55
Compound (SMILES): CSC[C@H](O)[C@@H](CO)CN(C)Cc1c[nH]c2c(N)ncnc12
InChIKey: BZDYVYRPKNQSFW-MNOVXSKESA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 325.44, ALogP 0.3, HBA 7, HBD 4, PSA 111.29, QED 0.55
Compound (SMILES): CSC[C@H](O)[C@@H](O)CN(C)Cc1c[nH]c2c(N)ncnc12
InChIKey: IHWRLCRXKIFQAY-UWVGGRQHSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.41, ALogP 0.06, HBA 7, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): CSC[C@H](CO)N[C@H](CO)c1c[nH]c2c(N)ncnc12
InChIKey: SMXYMPDDSCXIHU-IONNQARKSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.38, ALogP -0.11, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIKey: IMMMWKATWPCRED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human recombinant SGK1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 369.4, ALogP 3.91, HBA 6, HBD 1, PSA 94.36, QED 0.53
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(N)=O)cc4)o3)SC2=S)cc1
InChIKey: ZLKJGNZKUAYLIJ-BWAHOGKJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 535.69, ALogP 5.56, HBA 7, HBD 1, PSA 89.01, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccccc5C(N)=O)cc4)SC3=S)cc2)CC1
InChIKey: KLRBTXKTXZJLEQ-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: OVHBVEUVOCMYEV-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.78, ALogP 5.39, HBA 8, HBD 1, PSA 88.34, QED 0.18
Compound (SMILES): CN1CCN(CCCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: OFPUGBCEJZJYJD-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.81, ALogP 5.78, HBA 8, HBD 1, PSA 88.34, QED 0.16
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCCC5)cc4)C3=O)cc2)c1
InChIKey: RCMNKVHGBTYZCC-RRAHZORUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 573.74, ALogP 6.24, HBA 7, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCCC5)cc4)C3=O)cc2)cc1
InChIKey: NXIXNDMLAZRLJI-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 573.74, ALogP 6.24, HBA 7, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): CCN(CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1
InChIKey: NLCKRIHHGRSPJW-ITYLOYPMSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.7, ALogP 5.7, HBA 7, HBD 1, PSA 85.1, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1
InChIKey: VAEBUOVUQWFZTP-XHPQRKPJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.7, ALogP 5.7, HBA 7, HBD 1, PSA 85.1, QED 0.24
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)c1
InChIKey: CNYQVDPYIMFPCJ-DIBXZPPDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/C=C(c3ccccc3)c3ccccc3)SC2=S)cc1
InChIKey: BLWJDWXCBQPAOY-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.74, ALogP 7.18, HBA 5, HBD 0, PSA 32.78, QED 0.15
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIKey: DCQQCXFLALOWFO-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 553.15, ALogP 7.65, HBA 6, HBD 0, PSA 42.01, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1
InChIKey: URJDPGIUJCSXNU-DIBXZPPDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 561.73, ALogP 6.09, HBA 7, HBD 1, PSA 85.1, QED 0.16
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1
InChIKey: KMSNWPLEJPDUJH-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 561.73, ALogP 6.09, HBA 7, HBD 1, PSA 85.1, QED 0.16
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)SC2=S)cc1
InChIKey: FFLWZFZHHZYPAJ-QNGOZBTKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 495.5, ALogP 6.51, HBA 5, HBD 0, PSA 32.78, QED 0.23
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(N)=O)c4)o3)SC2=S)cc1
InChIKey: MNROOSITGPTZTN-BWAHOGKJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.69, ALogP 5.56, HBA 7, HBD 1, PSA 89.01, QED 0.2
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)cc1
InChIKey: OMXJYAJGSHZCFW-PGMHBOJBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 442.61, ALogP 4.91, HBA 6, HBD 1, PSA 53.01, QED 0.34
Compound (SMILES): Cc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: HOKWHENHZPOIMO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.57, ALogP 5.65, HBA 3, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): CCCCc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: XKVLTCFSICEGEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 543.65, ALogP 6.68, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(F)cc2F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YDKXCKPEVZQWEP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 523.52, ALogP 5.62, HBA 3, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C#CC(O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: NGVQTVNPIHWYMH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 546.57, ALogP 5.56, HBA 5, HBD 1, PSA 100.75, QED 0.24
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C#N)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DQABSMGHWUOXTB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 512.55, ALogP 5.21, HBA 4, HBD 1, PSA 81.4, QED 0.46
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C#N)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WURQNCCSOKMJQO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.56, ALogP 5.08, HBA 5, HBD 1, PSA 105.19, QED 0.44
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WAORBOVWEZBARO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.64, ALogP 4.74, HBA 5, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WYHNSMFWOKJJLK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 590.64, ALogP 4.61, HBA 6, HBD 1, PSA 115.54, QED 0.4
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: SVEVEXKUDJROGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.64, ALogP 4.74, HBA 5, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: MFQZKIZCIAGJJR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 590.64, ALogP 4.61, HBA 6, HBD 1, PSA 115.54, QED 0.4
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SDOPOZOIFATKAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 644.62, ALogP 5.5, HBA 6, HBD 1, PSA 115.54, QED 0.27
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WFJUHKZIXXAQEK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.72, ALogP 6.04, HBA 6, HBD 1, PSA 115.54, QED 0.23
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(=O)O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JZDDMLSUAKIVJW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 531.55, ALogP 5.04, HBA 4, HBD 2, PSA 94.91, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C(=O)O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: BDTIEODGWNQJHA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.56, ALogP 4.91, HBA 5, HBD 2, PSA 118.7, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: KWVKCBHTUNENFK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 591.55, ALogP 4.65, HBA 5, HBD 1, PSA 91.75, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CCC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: ABXFBIHMTMSADH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 605.58, ALogP 5.04, HBA 5, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC(C)(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZATNJKHDTLHDQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 1, PSA 91.75, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: NMMZNDAQGGNURI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.62, ALogP 4.5, HBA 5, HBD 1, PSA 91.75, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: AQIOHOLALGMEGV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.65, ALogP 4.89, HBA 5, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CCCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: RXPXFGQFOCMGBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 591.67, ALogP 5.28, HBA 5, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccn3)n2)c(Cl)c1
InChIKey: UFKYESYAQAUVNW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.98, ALogP 6.2, HBA 7, HBD 1, PSA 72.82, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccc3F)n2)c(Cl)c1
InChIKey: HWYBNQHAKKZVDU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.99, ALogP 6.95, HBA 6, HBD 1, PSA 59.93, QED 0.32
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: QKLYMIBONIYYAF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.97, ALogP 5.6, HBA 8, HBD 1, PSA 85.71, QED 0.39
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(O)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: HGEMEBXHIFACIK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 7732 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.92, ALogP 4.91, HBA 8, HBD 2, PSA 96.71, QED 0.45
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: APWWGLHVZKSZOE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: XLVDNAJPINHYSI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QWETWPHULIMRMN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: SOHUUAAKBLRJIV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.04, ALogP 6.52, HBA 8, HBD 1, PSA 85.71, QED 0.3
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: VVKQZMUJMLYYGY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.39, ALogP 5.86, HBA 8, HBD 1, PSA 85.71, QED 0.36
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OCCC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: XCZSICUSGXTGKT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 501.44, ALogP 6.64, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BOOBTTZFNINJRN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.48, ALogP 7.17, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QPSPUIQBHBHIQQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 529.5, ALogP 7.42, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: BQIFRQYAMVYLOP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.63, ALogP 6.42, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: MVJBIZDRJOFXBG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: RJDOGMOZKFERKX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 467, ALogP 5.99, HBA 8, HBD 1, PSA 85.71, QED 0.32
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BVUPEIDHNYSDAC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 535.12, ALogP 7.55, HBA 8, HBD 1, PSA 85.71, QED 0.22
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)OC)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: UNMJHZVVYMTJHP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.62, ALogP 6.09, HBA 9, HBD 1, PSA 112.01, QED 0.31
Compound (SMILES): NCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JLQSFLXHRJZVNM-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP -2.51, HBA 10, HBD 5, PSA 174.43, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): COc1cc2nncc(-c3cnc(N[C@@H](C)Cc4ccccn4)c(C)c3)c2cc1OC
InChIKey: AYZUALBODXXQIW-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.5, ALogP 4.46, HBA 7, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): CCN(CC(F)F)c1ncc(-c2cnnc3cc(OC)c(OC)cc23)cc1C
InChIKey: DBYKYMVVCSQQOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.42, ALogP 4.11, HBA 6, HBD 0, PSA 60.37, QED 0.61
Compound (SMILES): [3H]C([3H])([3H])Oc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-COVRYIIPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Binding affinity to PDE10A in Sprague-Dawley rat striatum by TopCount analysis
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)NC2=S)cc1
InChIKey: BENSUKRITBUIIY-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.46, ALogP 3.78, HBA 5, HBD 2, PSA 99.85, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C(=O)NC2=S)cc1
InChIKey: LMMKXGUUUSMBCX-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 466.9, ALogP 4.44, HBA 5, HBD 2, PSA 99.85, QED 0.33
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC(=O)c1ccccc1
InChIKey: LTDPFFVXCQDGPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.4, ALogP 1.83, HBA 6, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): N#Cc1ccccc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
InChIKey: KMXPTJGXRJWTTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.33, ALogP 1.73, HBA 5, HBD 2, PSA 95.13, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: OGSNVMZEXQIKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.32, ALogP 1.77, HBA 6, HBD 2, PSA 114.48, QED 0.29
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: CVKZWFIPOAILBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.32, ALogP 1.77, HBA 6, HBD 2, PSA 114.48, QED 0.29
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: CBSPOFZVCNWYHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.32, ALogP 1.77, HBA 6, HBD 2, PSA 114.48, QED 0.29
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: DUDXZYLGXTZTGT-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 487.32, ALogP 4.78, HBA 5, HBD 2, PSA 99.85, QED 0.31
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)NC1=S
InChIKey: RHQBVVXHGVADJA-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.9, ALogP 4.44, HBA 5, HBD 2, PSA 99.85, QED 0.33
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: RFKVTUQDNZYYHP-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.33, ALogP 4.24, HBA 5, HBD 2, PSA 99.85, QED 0.32
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: YAMRNIPNQLBZFA-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.77, ALogP 4.89, HBA 5, HBD 2, PSA 99.85, QED 0.28
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: DXBOJNWFAVVHEN-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.33, ALogP 4.24, HBA 5, HBD 2, PSA 99.85, QED 0.32
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: JQEMJHZOBLEFFA-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 497.33, ALogP 4.24, HBA 5, HBD 2, PSA 99.85, QED 0.32
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C(=O)NC2=S)cc1
InChIKey: VTUZNVAOKUUZJB-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.46, ALogP 3.78, HBA 5, HBD 2, PSA 99.85, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)NC2=S)cc1
InChIKey: AGFGXOMLKJFWSA-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.44, ALogP 4.23, HBA 4, HBD 1, PSA 62.55, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)o1
InChIKey: KVAWEDKUAVKZKY-UYRXBGFRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 446.48, ALogP 3.87, HBA 6, HBD 1, PSA 88.85, QED 0.28
Compound (SMILES): CCOC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)o1
InChIKey: FQVYRZIXNQSVRU-ZHZULCJRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 460.51, ALogP 4.26, HBA 6, HBD 1, PSA 88.85, QED 0.26
Compound (SMILES): CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)o1
InChIKey: WWQVQEAUCKSSRM-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.41, ALogP 3.09, HBA 7, HBD 1, PSA 123.72, QED 0.33
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1Cl
InChIKey: ZEQVJIAYUGJEQU-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.99, ALogP 2.75, HBA 7, HBD 1, PSA 123.72, QED 0.35
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)o1
InChIKey: KOHMYUCPOUCWOB-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 537.42, ALogP 2.55, HBA 7, HBD 1, PSA 123.72, QED 0.33
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IRVCWHPYPQCVOZ-UYRXBGFRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 502.57, ALogP 2.18, HBA 8, HBD 1, PSA 132.95, QED 0.31
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1
InChIKey: WDKFTCRFTLQEFF-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1cccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1
InChIKey: VTTSPDHJTJWVCE-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant by ELISA
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 488.55, ALogP 1.79, HBA 8, HBD 1, PSA 132.95, QED 0.34
Compound (SMILES): CC(C)c1nc(NC(CN2CCCCC2)c2ccccc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: QTZIEHKWDOFTFQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.61, ALogP 5.03, HBA 7, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): CN(C)CCNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIKey: PCPRQJYCLHPSGJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.38, ALogP 1.78, HBA 8, HBD 1, PSA 80.99, QED 0.83
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIKey: REMXRXWOSHEMEB-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.26, ALogP 1.39, HBA 7, HBD 1, PSA 91.74, QED 0.9
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: WWHVIZAECPKYSE-RXMQYKEDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.23, ALogP 1, HBA 7, HBD 1, PSA 91.74, QED 0.89
Compound (SMILES): Nc1ncnc2c1nnn2CC1CCCCO1
InChIKey: ARCWKHZOVNMAAR-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.26, ALogP 0.37, HBA 7, HBD 1, PSA 91.74, QED 0.81
Compound (SMILES): Cc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: PRTSTGFHQAZRGD-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 248.29, ALogP 0.68, HBA 7, HBD 1, PSA 91.74, QED 0.84
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2CC1CCCCO1
InChIKey: JRKAAFKAKPJVPK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 274.33, ALogP 1.25, HBA 7, HBD 1, PSA 91.74, QED 0.91
Compound (SMILES): COCc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: MGTIYTIHQFFBLS-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 278.32, ALogP 0.52, HBA 8, HBD 1, PSA 100.97, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)Cc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: HIAYUVBFSXEZMX-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 354.44, ALogP 0.7, HBA 9, HBD 1, PSA 125.88, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1nnn2CC1CCCCO1
InChIKey: GXSLVJDWQMGUAQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.36, ALogP 2.04, HBA 7, HBD 1, PSA 91.74, QED 0.8
Compound (SMILES): Nc1nc(C2CCCCC2)nc2c1nnn2CC1CCCCO1
InChIKey: NIRUACPHCQLPCP-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 316.41, ALogP 2.42, HBA 7, HBD 1, PSA 91.74, QED 0.93
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2C[C@H]1CCCO1
InChIKey: ORCRTACJUZWWSJ-MRVPVSSYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.3, ALogP 0.86, HBA 7, HBD 1, PSA 91.74, QED 0.88
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2CC1CCCOC1
InChIKey: YRRVQFVQWONDTC-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.33, ALogP 1.11, HBA 7, HBD 1, PSA 91.74, QED 0.9
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2CC1CCOCC1
InChIKey: UMIXVCPRFZOFCU-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 274.33, ALogP 1.11, HBA 7, HBD 1, PSA 91.74, QED 0.9
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2Cc1ccc(Cl)cc1
InChIKey: FYAMAQBSLUWKBS-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.75, ALogP 2.38, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2Cc1cc(C2CC2)n[nH]1
InChIKey: CPGKVMSLFHRYJJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 296.34, ALogP 1.33, HBA 7, HBD 2, PSA 111.19, QED 0.75
Compound (SMILES): CC(C)n1cc(Cn2nnc3c(N)nc(C4CC4)nc32)cn1
InChIKey: JZUBXNWAHKLLRC-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 298.35, ALogP 1.51, HBA 8, HBD 1, PSA 100.33, QED 0.78
Compound (SMILES): CCc1nc(Cn2nnc3c(N)nc(C4CC4)nc32)cs1
InChIKey: XTSRPKXNHWNSED-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 301.38, ALogP 1.75, HBA 8, HBD 1, PSA 95.4, QED 0.79
Compound (SMILES): Nc1nc(C2CC2)nc2c1ncn2C[C@H]1CCCO1
InChIKey: FTEXGDMCLVGFQG-SECBINFHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 259.31, ALogP 1.46, HBA 6, HBD 1, PSA 78.85, QED 0.9
Compound (SMILES): Nc1nc(C2CC2)nc2c1cnn2CC1CCCO1
InChIKey: QRKOTSSVGSVCDJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.46, HBA 6, HBD 1, PSA 78.85, QED 0.9
Compound (SMILES): CCc1cnc(N2CC[C@@H](Cn3nnc4c(N)nc(C5CC5)nc43)C2)nc1
InChIKey: WBPFPTAHQSCXJH-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.45, ALogP 1.56, HBA 9, HBD 1, PSA 111.53, QED 0.72