lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CTBSIWZADWNGPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Recombinant PDE2A: The DNA encoding PDE2A (NM002599) was cloned and the gene was inserted in the baculovirus and the enzyme-protein expressed in SF21-cells. The enzyme was isolated from these cells by harvesting the cells by an centrifugation at 200 g to collect the cells. The cells were resuspended in 50 mM Tris-HCl/5 mM MgCl2 buffer (pH=7.4)(Sigma, Deisenhofen, Germany; Merck, Darmstadt, Germany) and lysed by a sonication of the cells (three times for 15 seconds, Labsonic U, Fa. Braun, Degersheim, Switzerland, level high). The membrane fraction of PDE2A was obtained by a centrifugation at 48 000 g for 1 h, resuspended in buffer and stored at −70° C.PDE2A activity was determined in a one step procedure in microtiterplates. The reaction mixture of 100 μl contained 50 mM Tris-HCl/5 mM MgCl2 buffer (pH=7.4)(Sigma, Deisenhofen, Germany; Merck, Darmstadt, Germany), 0.5 OA [3H]-cAMP (PerkinElmer, Shelton, USA), 1000 nM cGMP and the enzyme. Non-specific enzyme activity was tested in the absence of cGMP. The reaction was initiated by addition of the substrate solution and was carried out at 37° C. for 30 minutes. Enzymatic activity then was stopped by addition of 25 μl SPA-beads (PerkinElmer, Shelton, USA). One hour later the mixture was measured in a liquid scintillation counter for microtiterplates (Microbeta Trilux). For pipetting of the incubation mixture we routinely use the robot Biomek (Fa. Beckman).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.75, ALogP 3.91, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain (amino acids 103 to 268) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIKey: XAOJSOMIBKILNZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain (amino acids 103 to 268) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 508, ALogP 2.66, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-BHBYDHKZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-POURPWNDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC(C)N1Cc1ccccc1C(F)(F)F
InChIKey: OSVKWGISTRDGRF-XZZJRJTHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 798.95, ALogP 7.36, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-XWDCEDKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-YSJGZBICSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 R100E mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 R100E mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 3205.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 R100E mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 R100E mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: AFHDVSQBDWGAQU-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain (amino acids 103 to 268) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.47, ALogP 2.25, HBA 6, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: YBTXAIOMVIXCOD-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain (amino acids 103 to 268) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.02, ALogP 3, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIKey: CBBFRJXEYNSBNX-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(F)c3)C2)CC1
InChIKey: OYZLCGDWJHDELT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.46, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIKey: CNCZYARBRUPEET-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIKey: IJQXDFSCRFNWAM-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.45, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIKey: JKJPQSZAVSDSPV-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCCC3)C2)CC1
InChIKey: NWXCHPFLJBTGEW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 2.77, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccs3)C2)CC1
InChIKey: NQGIVGGFNIKUAD-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.56, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIKey: PJYBLQXVAYMXHC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)CC1
InChIKey: VSYRZNVEBYAZBF-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 3.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCC3)C2)CC1
InChIKey: NTSQDFWSCSUPSQ-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at recombinant human S1P3 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1121.53
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1155.5
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 578.76, ALogP 4.44, HBA 9, HBD 1, PSA 93.98, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at recombinant human S1P2 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ-29,548 from human TP receptor expressed in human platelet membranes
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ-29,548 from human TP receptor expressed in human platelet membranes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ-29,548 from human TP receptor expressed in human platelet membranes
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ-29,548 from human TP receptor expressed in human platelet membranes
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: PGCKDCUFJMOFOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1138.51
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCC2
InChIKey: VRGOOLXPHWCIIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.44, ALogP 5.15, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate preincubated for 60 mins measured after 60 mins by TR-FRET Assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal His6-tagged human DNA polymerase eta (amino acids 1 to 511) using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: TUNHCPZKNYPWTH-KTKRTIGZSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal His6-tagged human DNA polymerase eta (amino acids 1 to 511) using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.61, ALogP 7.56, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from alpha6beta2 nAChR in Sprague-Dawley rat striatal slices by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
InChIKey: LROYLZZPNSRGAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in human CHO cells by cellular dielectric spectroscopy in the presence of PGD2 and 0.1% BSA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: OLADFXRHWWGOMN-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.4, ALogP 2.47, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIKey: KTXVIHVCQVKSMA-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.46, ALogP 4.07, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
InChIKey: XCKWZWHQTKSVSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Chinese hamster CHL cells by perforated patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.49, ALogP 3.4, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: QFQUBMNSUVCILE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in human CHO cells by cellular dielectric spectroscopy
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.89, ALogP 3.7, HBA 4, HBD 1, PSA 80.67, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: FLVRGQWJTKWGBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in human CHO cells by cellular dielectric spectroscopy
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.85, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5165 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 Y101H mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 Y101H mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 3205.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 Y101H mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 Y101H mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Partial agonist activity at rat muscarinic M5 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1P4 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at DRD2 Long receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation by bioluminescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1121.53
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in striatal membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at recombinant human S1P3 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-iloprost from human prostanoid IP receptor expressed in human 293T cells membranes
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-iloprost from human prostanoid IP receptor expressed in human 293T cells membranes
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate preincubated for 60 mins measured after 60 mins by TR-FRET Assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells preincubated for 60 mins measured after 60 mins by TR-FRET Assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of C-terminal His6-tagged mouse DNA polymerase iota using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3