lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: GXRLPTHGYBPIDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cnn1
InChIKey: OIMVBDJSADQAOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: CJPWVSWHUPXWHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using testosterone as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12
InChIKey: FUZRUDIEKWJRLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of SLIGKV-induced Ca2+ responses pre-incubated for 30 mins before SLIGKV stimulation by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.6, ALogP 5.13, HBA 6, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C
InChIKey: OLDPKSQUDSODMU-CJNGLKHVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of SLIGKV-induced Ca2+ responses pre-incubated for 30 mins before SLIGKV stimulation by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.8, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)Cc4ccsc4)[C@@H](C)C3)nc12
InChIKey: XZOOMTKVHZNCPR-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of SLIGKV-induced Ca2+ responses pre-incubated for 30 mins before SLIGKV stimulation by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.62, ALogP 4.64, HBA 6, HBD 0, PSA 70.81, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
InChIKey: UPMAKYFEOQOERX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of UTP-induced Ca2+ responses pre-incubated for 30 mins before UTP stimulation by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.63, ALogP 5.3, HBA 6, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: QGXJVELKPSMEGB-QGZVFWFLSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.91, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CNCC3CCC(=O)N3)cc2)cccc1-c1ccccc1
InChIKey: NIVJEFTUALCIHL-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 5505 nM (pChEMBL 5.260000228881836)
Descriptors: MW 400.52, ALogP 4.61, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)(CO)CO
InChIKey: FBYCPLYEOZCMPR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.56, ALogP 3.06, HBA 7, HBD 4, PSA 100.41, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC
InChIKey: CNMNBFPDHZVEGX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 477.48, ALogP 2, HBA 10, HBD 2, PSA 144.25, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIKey: OLJMQMOCFLSIIF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 544.53, ALogP 1.58, HBA 13, HBD 2, PSA 174.96, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: HLMASOKCFIFSOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)CN3)n2)cc1
InChIKey: BMHAOFYWKWENPC-QGZVFWFLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.38, ALogP 4.08, HBA 2, HBD 3, PSA 56.5, QED 0.52
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@@H]3CCc4[nH]c5ccccc5c4C3)n2)cc1
InChIKey: IGJWTYHRIZMAFP-CQSZACIVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 538.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.39, ALogP 4.97, HBA 1, HBD 2, PSA 44.47, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)O3)n2)cc1
InChIKey: PBHBFGOSBVFTKA-XQZUBTRRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.52, ALogP 6.49, HBA 2, HBD 2, PSA 53.7, QED 0.41
Compound (SMILES): CC1(c2ccccc2)N[C@@H](c2nc(-c3ccc(F)cc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: SKXFCOJKQNLPGO-BRIWLPCBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.51, ALogP 5.85, HBA 2, HBD 3, PSA 56.5, QED 0.34
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(C(F)(F)F)N3)n2)cc1
InChIKey: IRZNSLDQXDKZSP-FPSALIRRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 476.48, ALogP 6.39, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1
InChIKey: XFKXYCFECOUEJH-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1cncc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)c1
InChIKey: JBWFNUDNJAGOMY-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3
InChIKey: GDRGMHVZOBHRRS-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2cnccn2)c[nH]1)C3
InChIKey: WWPQWDGLQMWIGF-LCQOSCCDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 398.51, ALogP 4.86, HBA 4, HBD 3, PSA 82.28, QED 0.46
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1
InChIKey: LRAQARBHUPYRAD-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 415.52, ALogP 5.6, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-QFQXNSOFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cn[nH]c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: UIWPKWVONRGQGL-CJFMBICVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.5, ALogP 3.69, HBA 7, HBD 4, PSA 136.99, QED 0.3
Compound (SMILES): CCn1cc([C@@]2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: IODLENIBQMAZBR-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.55, ALogP 4.18, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: CGJJIOZPOFWFOE-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.55, ALogP 3.95, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(CC4CC4)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: GEVPOPFBQAYDNK-FUFSCUOVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 535.59, ALogP 4.57, HBA 8, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3noc(O)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: AFHKVSNSPKNANW-KBMIEXCESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 497.49, ALogP 3.09, HBA 9, HBD 4, PSA 146.36, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3noc(CN)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LYJJAIFGVKPDRA-FQRUVTKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.54, ALogP 2.85, HBA 9, HBD 4, PSA 152.15, QED 0.28
Compound (SMILES): Cc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIKey: DTOUXAJRWSSJFK-QFQXNSOFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): CCc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIKey: WCYNIUAYRJDPBU-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 509.55, ALogP 3.95, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCn1cc([C@@]2(c3nnc(C)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: DYVYVBIDPGNHOV-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 509.55, ALogP 4.18, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCn1cc([C@@]2(c3nnc(O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: NOMVWBJBDAKMBD-FQRUVTKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 511.52, ALogP 3.58, HBA 9, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): CCn1cc([C@@]2(c3nnc(S)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: QUULKZXELSVNFZ-FQRUVTKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 527.59, ALogP 4.16, HBA 9, HBD 4, PSA 126.13, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nnc(SC)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: MJIKQFPIOPDZIZ-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.62, ALogP 4.59, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): Cn1cc([C@@]2(c3nnc(N)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: BOKJQWGRYGDLOQ-KBMIEXCESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.51, ALogP 2.97, HBA 9, HBD 4, PSA 152.15, QED 0.29
Compound (SMILES): CCn1cc([C@@]2(c3nnc(NC)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: CXQXICBDCWZVPX-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.56, ALogP 3.91, HBA 9, HBD 4, PSA 138.16, QED 0.26
Compound (SMILES): CCn1cc([C@@]2(c3nnc(N(C)C)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HNDFPMYEMNAVKO-SKCUWOTOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 538.59, ALogP 3.94, HBA 9, HBD 3, PSA 129.37, QED 0.29
Compound (SMILES): Cn1nc([C@]2(c3cn[nH]c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: ZEDXJQGDBRTMRE-KBMIEXCESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 497.49, ALogP 2.68, HBA 8, HBD 4, PSA 146.1, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LUOUAHMSQWXRMY-FQRUVTKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 511.52, ALogP 2.69, HBA 9, HBD 3, PSA 135.24, QED 0.33
Compound (SMILES): CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: DXGQMNPLLZTHPD-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CC(C)n1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: URSFXHYCOQKUPP-SKCUWOTOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.58, ALogP 3.74, HBA 9, HBD 3, PSA 135.24, QED 0.3
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-14 from mouse recombinant SSTR3 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc(C2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-XJQHNOHDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: QQLVWLYBRMDMSR-SKCUWOTOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 539.58, ALogP 3.66, HBA 9, HBD 3, PSA 135.24, QED 0.29
Compound (SMILES): CCn1cc([C@@]2(c3nn(C(C)C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: BGBRPPONHQFLEX-RNWIMVQKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.6, ALogP 4.22, HBA 9, HBD 3, PSA 135.24, QED 0.28
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC4CC4)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: VKFPCWLGMIEMOB-AYWVHJORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 565.61, ALogP 4.05, HBA 9, HBD 3, PSA 135.24, QED 0.27
Compound (SMILES): CCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LBSICHKGZQMHLT-AYWVHJORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 582.64, ALogP 3.2, HBA 10, HBD 3, PSA 138.48, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC(=O)O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LKUFQCLASPKCNE-LYZGTLIUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 569.56, ALogP 2.72, HBA 10, HBD 4, PSA 172.54, QED 0.23
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC(N)=O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UDNHVXSMHHOEBX-LYZGTLIUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 568.57, ALogP 2.12, HBA 10, HBD 4, PSA 178.33, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: VZZBNVUECPZBOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type his-tagged PI3Kalpha (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 632.74, ALogP 5.44, HBA 9, HBD 3, PSA 135.2, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCC(C)C)c2)cn1
InChIKey: QMIQVDXYVLMLBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type his-tagged PI3Kalpha (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 580.74, ALogP 5.11, HBA 9, HBD 3, PSA 135.2, QED 0.21
Compound (SMILES): COC(=O)c1cc(I)cc(CNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)c1
InChIKey: FIXBIMGUDDIXEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type his-tagged PI3Kalpha (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 544.4, ALogP 3.65, HBA 8, HBD 2, PSA 110.28, QED 0.35
Compound (SMILES): COC(=O)c1cc(CNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)cc(-c2ccc(OC)nc2)c1
InChIKey: MLSXVXDQWQAGPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type his-tagged PI3Kalpha (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 525.61, ALogP 4.12, HBA 10, HBD 2, PSA 132.4, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1
InChIKey: CBZPCOUPBNLTKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type his-tagged PI3Kalpha (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.59, ALogP 4.03, HBA 9, HBD 3, PSA 143.4, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)c2)cn1
InChIKey: YJOJBHARNPIBLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 467.58, ALogP 4.33, HBA 8, HBD 2, PSA 106.1, QED 0.4
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCCO5)c3)cc2)s1
InChIKey: CTMXQXVWTYALGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 538.61, ALogP 4.4, HBA 9, HBD 3, PSA 139.74, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCO5)c3)cc2)s1
InChIKey: OVCRHCLTBHCCBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 524.58, ALogP 4.35, HBA 9, HBD 3, PSA 139.74, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)N(C)c4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: SVSDZFYNALLIFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.77, ALogP 5.47, HBA 9, HBD 2, PSA 126.41, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NC(CO)CO)c2)cn1
InChIKey: IMIPCVCEURKASE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.68, ALogP 2.41, HBA 11, HBD 5, PSA 175.66, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1
InChIKey: BMIRKZGQCVLNBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of GST-tagged recombinant human B-RAF V600E mutant expressed in baculovirus expression system incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 505.48, ALogP 4.64, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): [11CH3]n1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-BJUDXGSMSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length recombinant human GSK-3alpha expressed in baculovirus infected insect Sf9 cells using GS-2 peptide as substrate assessed as 33P incorporation into substrate peptide after 30 mins by beta scintillation counting analysis in presence of [33P]gamma-ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: YPUZCMVSMPWSKU-FMIVXFBMSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat RBE4 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 244.29, ALogP 2.52, HBA 3, HBD 1, PSA 64.33, QED 0.64
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: KPYVKQIDGBUMCJ-DTQAZKPQSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 300.4, ALogP 4.08, HBA 3, HBD 1, PSA 64.33, QED 0.55
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: OGFXLFTUQIXIEM-CXUHLZMHSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 300.4, ALogP 3.8, HBA 3, HBD 1, PSA 64.33, QED 0.61
Compound (SMILES): CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: WRMVQBCCLSJRCQ-OBGWFSINSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.46, ALogP 4.86, HBA 3, HBD 1, PSA 64.33, QED 0.36