lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: KFPNMAHHOBQVHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.63, ALogP 5.08, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: NEWOCKYIUSCKBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.5, ALogP 6.08, HBA 5, HBD 0, PSA 52.57, QED 0.41
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)c[n+]([O-])cc2Cl)CC1
InChIKey: HGTYPLBMQNPFRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.5, ALogP 5.32, HBA 5, HBD 0, PSA 66.62, QED 0.32
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: HTTJCVMWSJWZID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): Cc1nc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cs1
InChIKey: DNXMKFAIRKHJIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 533.74, ALogP 4.87, HBA 6, HBD 0, PSA 66.62, QED 0.33
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration EGF receptor with ATP concentration at 1/2Km
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: GLISBSFAODYFPL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.96, ALogP 3.1, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: XPPPFLDICCXGSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.93, ALogP 3.03, HBA 7, HBD 3, PSA 103.86, QED 0.41
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): COC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: QFNYNYUWRSANTP-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.08, ALogP 4.58, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KSBJLKUXYZTLEE-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.11, ALogP 4.97, HBA 5, HBD 1, PSA 79.11, QED 0.57
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: GRONLKSEJFKZBS-NAKRPHOHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.6, ALogP 7.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: JCJWFLPZJBEMKB-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SXCMSCHMAVFUOD-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 526.13, ALogP 4.49, HBA 4, HBD 1, PSA 73.12, QED 0.62
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: YIQYJBKGDDWABP-RCZVLFRGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human monocytes assessed as inhibition of MCP1-mediated chemotaxis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.57, ALogP 5.32, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: NZUICIGFUCOURS-HXUWFJFHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 537.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.43, QED 0.25
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): CCO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MQCFWAKOIXTUQK-KVSWJAHQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.48, ALogP 3.82, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: ZZOUIAPNOGIDSZ-VFLNYLIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.51, ALogP 4.21, HBA 5, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: TWTGVJCQGBDNIT-AMVVHIIESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.54, ALogP 4.46, HBA 5, HBD 2, PSA 84.3, QED 0.36
Compound (SMILES): CCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WUAFHKQNKVWJFU-IPPBACCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 1, PSA 73.44, QED 0.38
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RQJXNGZLPCZKFS-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BZALTIILUKKHEU-VTNSRFBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.62, ALogP 5.34, HBA 6, HBD 1, PSA 73.44, QED 0.31
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QGMACHJORMNYMR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.56, ALogP 4.88, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WZPJVJBPNASYEY-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.59, ALogP 5.27, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WBNNWMOEDXYOBE-VTNSRFBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.62, ALogP 5.51, HBA 6, HBD 1, PSA 73.44, QED 0.3
Compound (SMILES): CCn1c2ccc(/C(C)=N/OCC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RWSJUXSATAVQQG-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: GOPWMXCRSJOJRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.38, ALogP 3.06, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JDVIBJLNEIKOTF-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 760.98, ALogP 0.63, HBA 10, HBD 9, PSA 272.3, QED 0.07
Compound (SMILES): C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIKey: PRJCFROAJDAXAD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 428.51, ALogP 2.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
InChIKey: XGGPNQWFYUZWNO-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.53, ALogP 4.02, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
InChIKey: RZPOCZHUFDCVQZ-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DULLSEQKLNMVJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.43, ALogP 2.28, HBA 4, HBD 2, PSA 95.16, QED 0.74
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SYQYDDZJODBESY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: JXSGQHRSUUOSAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SNTQCQYHQRHGKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: UYSFMAROJRGQCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DJXFMECMJJONCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: XKDKTKPNGXUGSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: WSNJGDJRGNRVDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OVTPSSRHMPJRCX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.45, ALogP 3.24, HBA 4, HBD 2, PSA 102.82, QED 0.66
Compound (SMILES): Cc1cccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)c1
InChIKey: DLFSESWOWKXVMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1
InChIKey: GVMNNUOOILCXIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.42, ALogP 4.13, HBA 4, HBD 2, PSA 102.82, QED 0.55
Compound (SMILES): Cc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: BNXUVHSQMZRHIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: MEKQZIRNPYPHGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.43, ALogP 1.99, HBA 5, HBD 3, PSA 115.39, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): Nc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: ODZNFTDJLNIURO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.45, ALogP 1.87, HBA 5, HBD 3, PSA 121.18, QED 0.59
Compound (SMILES): CNS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OEKBSTHRROXMTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.46, ALogP 2.75, HBA 4, HBD 3, PSA 114.85, QED 0.55
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: HLPOAKREBSMEOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.5, ALogP 2.35, HBA 5, HBD 2, PSA 98.4, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: YFIUABKREHXFIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.56, ALogP 3.13, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ZXYIRNXOAJYLCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.57, ALogP 3.27, HBA 5, HBD 2, PSA 98.4, QED 0.62
Compound (SMILES): CSc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: WNMRVXGHICLEOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.53, ALogP 3.01, HBA 5, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: CXNXFUAHKZOVID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.53, ALogP 1.69, HBA 6, HBD 2, PSA 129.3, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: AHERCVYSASKJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): CS(=O)(=O)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIKey: ASQXPPFKSBAWCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 454.32, ALogP 3.54, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12)NS(=O)(=O)c1ccccc1
InChIKey: LHYCSAHLAIJJOV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35344
Assay: Antagonist activity at rabbit CXCR2 by neutrophil chemotaxis assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.39, ALogP 4.97, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ORZSTHMXZBZWIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ACNJMIYZGUUYIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.53, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): O=C(Cc1ccc(-c2ccncc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: KAQTYVZQFWHKBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.52, ALogP 3.35, HBA 5, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1
InChIKey: DRBFDAYBUUMUHY-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.43, ALogP 3.14, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: JFRYYGVYCWYIDQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.33, ALogP 3.87, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1
InChIKey: PZBOEBLXMXAJNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at histamine H3 receptor in rat forebrain assessed as inhibition of [3H]histamine release from synaptosomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.57, ALogP 2.61, HBA 6, HBD 0, PSA 60.54, QED 0.6
Compound (SMILES): CC1CCCN1CCN1CCN(CCN2CCCC2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at histamine H3 receptor in rat forebrain assessed as inhibition of [3H]histamine release from synaptosomes
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@H]1CCCN1CCN1CCN(CCN2CCC[C@@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-ROUUACIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at histamine H3 receptor in rat forebrain assessed as inhibition of [3H]histamine release from synaptosomes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human Kv7.4 by patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VZTUKBKUWSHDFM-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.31, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1c2c3c(c4c1OCO4)-c1ccccc1C[C@H]3NCC2
InChIKey: TYZKUSBTFHNPMV-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: LTSPCGWFQLHECP-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.31, ALogP 2.53, HBA 4, HBD 2, PSA 50.72, QED 0.78
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN(C)C3Cc1ccccc1-2
InChIKey: BIIHCZLUQVXIQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
InChIKey: SKQCMMAAFNFEPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)CC3N(C)CC2
InChIKey: FNHRMNVLZGCBIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): COc1c(O)c2c3c(nccc3c1OC)C(C)(C)c1cc(O)ccc1-2
InChIKey: CUEIWVZJOPCMPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 2, PSA 71.81, QED 0.74
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1cccc(O)c1-4)OCO3
InChIKey: IKMXUUHNYQWZBC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 295.34, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: DDXVSTOHMBOXGN-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]8OH-DPAT from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C
InChIKey: YCBIBKGMUXWRRT-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.28, ALogP 3.47, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): CCNCc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: JBRWEJMXORBYNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.54, ALogP 3.97, HBA 8, HBD 2, PSA 107.1, QED 0.39
Compound (SMILES): CN1CCc2ccc3c4c2[C@@]1(C)Cc1cccc(c1-4)C3
InChIKey: AHBOSRZKKHTKEU-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 261.37, ALogP 3.52, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCN(C)Cc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: DIUIGJUQYDIXDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.57, ALogP 4.32, HBA 8, HBD 1, PSA 98.31, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: RFVFHMYNJHWNDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 432.48, ALogP 3.32, HBA 8, HBD 2, PSA 121.09, QED 0.46
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
InChIKey: DDKRPWSDORFUBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CCN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NJNUNXVUFLFRNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity at human ERG
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 516.6, ALogP 3.74, HBA 9, HBD 1, PSA 107.54, QED 0.36
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
InChIKey: DTLGJDYEVFKDLJ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1
InChIKey: HZUKSEBFKWBMBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.48, ALogP 3.88, HBA 8, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % MeOH as solvent
Measurement: Kd = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br
InChIKey: QEPYTQFGTBSZQY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: ZKXLQCIOURANAD-UHFFFAOYSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV-1 isolate YTA48P HIV-1 gp120
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.85, ALogP 2.7, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to human JAK2
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1
InChIKey: NKASPYGDXVCCTA-HADZOMMTSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.8, ALogP 3.3, HBA 8, HBD 5, PSA 154.42, QED 0.08
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: AZGOVLGMSGAOMP-FZYUQVBKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 10017 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.85, HBA 2, HBD 2, PSA 63.19, QED 0.76
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: LQHKFMYWTKORCE-QFIPXVFZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 in fMLP and A23187 ionophore-stimulated human HL60 cells assessed as effect on [3H]arachidonic acid release
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [N-methyl-3H]LSD from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 419.28, ALogP 1.15, HBA 3, HBD 6, PSA 135.89, QED 0.19
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): COc1c2c(c3ccc(=O)oc3c1/C=C/C(C)(C)O)OC(C)(C)C=C2
InChIKey: AXYRILDCSATJFU-CSKARUKUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.39, ALogP 3.77, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: JJEDWBQZCRESJL-DEDYPNTBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of Tcf4 binding to beta-catenin (unknown origin)
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.35, ALogP 4.14, HBA 4, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): O=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN1[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CCOC3)CC2)CC1
InChIKey: ANNTYLPRTLHHJC-OEVJMKQVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 608.67, ALogP 7.77, HBA 3, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): O=C1CN([C@H]2CC[C@](c3ccccc3)(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)CC2)CCN1c1ccccc1
InChIKey: AILRYHWCZLVQIS-KQXZHLRISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 629.65, ALogP 7.23, HBA 3, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QCICUPZZLIQAPA-XPWFQUROSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 756.41, ALogP -2.56, HBA 23, HBD 9, PSA 387.44, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ICDXCUKKRNRWNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): CN1Cc2c(c3c(c4c2c2ccccc2n4C)CCC3)C1=O
InChIKey: ULXJZPSNENAHKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 3.41, HBA 2, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): O=CN1Cc2c(c3c(c4[nH]c5ccccc5c24)CCC3)C1=O
InChIKey: GMUQCHDWJUIYJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.32, ALogP 2.92, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VYLBOUQMYNRGBR-GPJHCHHRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 622.68, ALogP -1.72, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): O=C(NC1=NC(=O)C2CCCN12)Nc1cccc(Cl)c1
InChIKey: YPZIPBHZKFBGAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.73, ALogP 1.82, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): O=C(NC1=NC(=O)C2CCCN12)Nc1ccccc1
InChIKey: QETYRJCMLGWFDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 258.28, ALogP 1.17, HBA 3, HBD 2, PSA 73.8, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LSHKKTLXXOBXIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 2.11, HBA 5, HBD 0, PSA 77.51, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccoc2)cc1
InChIKey: VDQUNHJPJZWTFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.3, ALogP 1.92, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): O=C(NC1=NC(=O)C2CCCN12)Nc1ccc(Cl)cc1
InChIKey: NNQKAZSLDGWVGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.73, ALogP 1.82, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)NC2=NC(=O)C3CCCN23)cc1Cl
InChIKey: YTHDYZPPADAUTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 2.13, HBA 3, HBD 2, PSA 73.8, QED 0.83