lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HDRISRPDTWYNRE-JLPGSUDCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.5, ALogP 3.57, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: SIBYUKZOULUJCG-OCKHKDLRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.26, ALogP 3.01, HBA 4, HBD 2, PSA 92.75, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPUKJXYTRFOZIC-UYRXBGFRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.44, ALogP 2.06, HBA 4, HBD 1, PSA 75.76, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2O)cc1
InChIKey: HTJIHOHUFRBLIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.39, ALogP 1.37, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1
InChIKey: KRMXVIYRZHGNAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.18, ALogP 2.9, HBA 4, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): Cc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYZCQFCIGHPJDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 320.41, ALogP 1.68, HBA 4, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJIQHQYIPAYBKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 320.41, ALogP 1.67, HBA 4, HBD 2, PSA 81.42, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2O)cc1
InChIKey: LPMYKPCLEYMBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 385.28, ALogP 2.13, HBA 4, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MRGAHUUIVNDLJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 304.42, ALogP 1.97, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2O)cc1
InChIKey: CTWKYSIRGHULKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.83, ALogP 2.03, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WMOHVEJNGYRFPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 396.51, ALogP 3.25, HBA 4, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: PWZUJAJLQQVFEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.28, ALogP 2.68, HBA 4, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GAFHFMSHSNKQDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 333.46, ALogP 1.73, HBA 4, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1cccc(F)c1)c1cccc(F)c1
InChIKey: JCDKEIJVXMBBQV-CABCVRRESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.28, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O
InChIKey: OCILYBWYAOZBTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.53, ALogP 0.99, HBA 10, HBD 1, PSA 92.94, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O
InChIKey: FUZASPGUXFBSLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.56, ALogP 1.38, HBA 10, HBD 1, PSA 92.94, QED 0.41
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccccc2O)CC1
InChIKey: YJXDJZLDWYWBPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 465.56, ALogP 1.3, HBA 10, HBD 1, PSA 92.94, QED 0.43
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccccc2O)CC1
InChIKey: YGBMXSHDMFFOBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 479.59, ALogP 1.69, HBA 10, HBD 1, PSA 92.94, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccccc5O)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: VPBKGYIOHOLSGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.63, ALogP 2.66, HBA 10, HBD 1, PSA 92.94, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: QWTRQKKHBPRIJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.66, ALogP 3.05, HBA 10, HBD 1, PSA 92.94, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)ccn23)n(C)c1=O
InChIKey: IMNXUQRZOVUMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 3636 nM (pChEMBL 5.440000057220459)
Descriptors: MW 484, ALogP 2.33, HBA 9, HBD 0, PSA 72.71, QED 0.38
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JCHVMGVSTOIQAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484, ALogP 2.25, HBA 9, HBD 0, PSA 72.71, QED 0.39
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WIULHOMYYIYQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.03, ALogP 2.64, HBA 9, HBD 0, PSA 72.71, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccc(Cl)cc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: SMRDWSOUDWTDBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.08, ALogP 3.61, HBA 9, HBD 0, PSA 72.71, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: VBTKDYSXDUNEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 560.1, ALogP 4, HBA 9, HBD 0, PSA 72.71, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)c1C
InChIKey: BGCTWVTVIOEIPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.61, ALogP 2.21, HBA 9, HBD 0, PSA 72.71, QED 0.4
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QAJBLBPQVIYECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.48, ALogP 3.29, HBA 9, HBD 0, PSA 72.71, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)NCCO
InChIKey: GUQKWJXFDYMMGI-REWPJTCUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 17190 nM (pChEMBL 4.760000228881836)
Descriptors: MW 484.55, ALogP 0.63, HBA 6, HBD 5, PSA 159.85, QED 0.28
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C
InChIKey: STZICDJBRWLMKL-URXFXBBRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.58, ALogP 2.05, HBA 5, HBD 4, PSA 139.62, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H](C(=O)O)[C@H](C)O
InChIKey: AQWLKCOZOQJJQP-WAYILSJASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 542.59, ALogP 0.47, HBA 7, HBD 6, PSA 197.15, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)OCc1ccccc1
InChIKey: UYBSJJUXPBUEBC-LSYYVWMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 531.61, ALogP 3.27, HBA 6, HBD 3, PSA 136.82, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
InChIKey: DQONPYDCACUDSX-SVEHJYQDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 576.65, ALogP 2.55, HBA 7, HBD 5, PSA 169.08, QED 0.2
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
InChIKey: KXLFYTAFCQOWOV-YZNIXAGQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 590.68, ALogP 2.94, HBA 7, HBD 5, PSA 169.08, QED 0.18
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
InChIKey: JRDBAWRJQHLVTO-LFGICVIVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 724.86, ALogP 5.77, HBA 8, HBD 5, PSA 164.32, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: FKLGTWAUQNLMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.57, ALogP 0.74, HBA 11, HBD 1, PSA 110.01, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccc(Cl)cc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: HISOESWRZZNGEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.99, ALogP 1.3, HBA 10, HBD 0, PSA 89.78, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: NEAHQLBIHZAIKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.01, ALogP 1.69, HBA 10, HBD 0, PSA 89.78, QED 0.35
Compound (SMILES): CCN(CC)CCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O
InChIKey: QDOSRRPRTLFBNS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 35660 nM (pChEMBL 4.449999809265137)
Descriptors: MW 501.58, ALogP 4.61, HBA 9, HBD 0, PSA 88.83, QED 0.31
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCN3CCCC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: WVEDUZAMEOLSJQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 28910 nM (pChEMBL 4.539999961853027)
Descriptors: MW 499.56, ALogP 4.37, HBA 9, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCN3CCCCC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: MGUJBTOUQWMRGK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 513.59, ALogP 4.76, HBA 9, HBD 0, PSA 88.83, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCN3CCN(C)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: SGQPXSFUAMUNPN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.6, ALogP 3.52, HBA 10, HBD 0, PSA 92.07, QED 0.34
Compound (SMILES): CCN(CC)CCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O
InChIKey: NXOSWWNEGXBKSA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 515.6, ALogP 5, HBA 9, HBD 0, PSA 88.83, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCCN3CCCCC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: IPAIKMDYRHAXLO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.61, ALogP 5.15, HBA 9, HBD 0, PSA 88.83, QED 0.3
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccccc3F)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: OURAZCPBBAJBJA-XAZZYMPDSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 566.54, ALogP 4.17, HBA 10, HBD 1, PSA 127.05, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccco3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: WPOBHIZJPVLGMM-XODNFHPESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 538.51, ALogP 3.63, HBA 11, HBD 1, PSA 140.19, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: HNQHMECPKRTTRV-IEJKQUADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 659.81, ALogP 2.43, HBA 6, HBD 5, PSA 166.65, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJNRWLKSWTWXBR-FETRQNOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 787.02, ALogP 3.36, HBA 8, HBD 8, PSA 224.77, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: OURUSCSRIFGGEV-QGYMOPKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-IRUKTGRDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KMGVERQIRHTKMX-MAKWBINYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 673.86, ALogP 2.68, HBA 7, HBD 7, PSA 195.67, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: MWJBXTLFRLDENI-MYLNZVDJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BUSZPEZABSAFAL-YWNCIPKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 696.9, ALogP 3.46, HBA 6, HBD 7, PSA 191.23, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGAFJYDHFQEKRB-CNRPLSBTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 693.84, ALogP 3.26, HBA 6, HBD 6, PSA 175.44, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: IBCSETAMVUUPMW-PVURQLNPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 772.97, ALogP 3.11, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KEGYOUUWACRVPZ-LWFXZEMVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 789.01, ALogP 3.79, HBA 7, HBD 7, PSA 204.54, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-XHUJMWDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-GMIKAHHASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): Brc1cncnc1
InChIKey: GYCPLYCTMDTEPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158.99, ALogP 1.24, HBA 2, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(COC(C)C)ccc3Cl)nnc12
InChIKey: CTYOOSCTADWWDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.84, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(N4CCOCC4)ccc3Cl)nnc12
InChIKey: MYUCBLZOKIPRAT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.84, ALogP 3.14, HBA 7, HBD 0, PSA 68.44, QED 0.53
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(OC(F)(F)F)ccc3Cl)nnc12
InChIKey: LKBVNJHZZJQSPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.73, ALogP 4.2, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cncc(Cl)c3)nnc12
InChIKey: OCWQKNBHGUKZDI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.72, ALogP 2.7, HBA 6, HBD 0, PSA 68.86, QED 0.54
Compound (SMILES): Cc1ccncc1-c1nnc2c(C)nc3ccncc3n12
InChIKey: PNXXWCIONNWBAL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 276.3, ALogP 2.35, HBA 6, HBD 0, PSA 68.86, QED 0.53
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: IDPOAJGPSIINOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.38, ALogP 3.22, HBA 7, HBD 0, PSA 78.09, QED 0.52
Compound (SMILES): Cc1nc2cccnc2n2c(-c3ccccc3Cl)nnc12
InChIKey: DKNLSEAXHKQSJI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Cc1nc2ncccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: OWYZIKSYYVSDHO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CSC(=S)NS(=O)(=O)c1ccccc1
InChIKey: FEGLFSLWHIVPBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 pre-incubated for 18 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.899 nM (pChEMBL 8.15999984741211)
Descriptors: MW 247.37, ALogP 1.61, HBA 4, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: TZCCKCLHNUSAMQ-DUGSHLAESA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1016.17
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCN(C)C)c2c1
InChIKey: QHZOFEFMRVFNEM-YRNVUSSQSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.9, ALogP 4.74, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): COc1cc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCN(C)C)c2cc1OC
InChIKey: RQLXMJJZQJCLKW-JXMROGBWSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.92, ALogP 4.44, HBA 6, HBD 1, PSA 59.51, QED 0.59
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Br)cc12
InChIKey: ATUAGYLIAOIIEB-BJMVGYQFSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.76, ALogP 5.19, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(I)cc12
InChIKey: BYCRZDAWDHMBHV-BJMVGYQFSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 478.76, ALogP 5.03, HBA 4, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cc12
InChIKey: MRKLBNACGZRMAV-XNTDXEJSSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.97, ALogP 6.09, HBA 4, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(-c3ccncc3)cc12
InChIKey: KDFPHGIYWYFIAD-BJMVGYQFSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.95, ALogP 5.49, HBA 5, HBD 1, PSA 53.94, QED 0.42
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(-c3ccc4ccccc4c3)cc12
InChIKey: GLMHSVKTJLJZLI-CXUHLZMHSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 479.03, ALogP 7.25, HBA 4, HBD 1, PSA 41.05, QED 0.27
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(C3=CCCCC3)cc12
InChIKey: IFZJYINOMSGNCM-XNTDXEJSSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 433, ALogP 6.38, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(F)cc3)c2)n1
InChIKey: YLKGOUUWGODSMW-CJLVFECKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 614.08, ALogP 6.11, HBA 9, HBD 2, PSA 115.64, QED 0.17
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(SC)cc3)c2)n1
InChIKey: GXSDLXKBKLYVBH-HAVVHWLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 642.19, ALogP 6.69, HBA 10, HBD 2, PSA 115.64, QED 0.11
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)c2)n1
InChIKey: XIZYRQIICPHFQR-CJLVFECKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.09, ALogP 5.88, HBA 11, HBD 2, PSA 158.78, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3cccc([N+](=O)[O-])c3)c2)n1
InChIKey: UXWPCCYXUMMLAK-PXLXIMEGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.09, ALogP 5.88, HBA 11, HBD 2, PSA 158.78, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(N(C)C)cc3)c2)n1
InChIKey: BMARUILMGFIKGU-HKOYGPOVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.16, ALogP 6.04, HBA 10, HBD 2, PSA 118.88, QED 0.16
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(C#N)cc3)c2)n1
InChIKey: CMKAFFASPSZXRU-LFVJCYFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.1, ALogP 5.84, HBA 10, HBD 2, PSA 139.43, QED 0.17
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccncc3)c2)n1
InChIKey: KKHTVOVHPASEPI-CJLVFECKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 597.08, ALogP 5.37, HBA 10, HBD 2, PSA 128.53, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccco3)c2)n1
InChIKey: YBTSHGYBHACPMA-HMMYKYKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.05, ALogP 5.56, HBA 10, HBD 2, PSA 128.78, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3cnc[nH]3)c2)n1
InChIKey: HCSYAZVUCYAXNG-XDHOZWIPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.06, ALogP 4.7, HBA 10, HBD 3, PSA 144.32, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/C3CC3)c2)n1
InChIKey: URGNZKFHZDNLHH-XSFVSMFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 560.06, ALogP 5.22, HBA 9, HBD 2, PSA 115.64, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/C(C)C)c2)n1
InChIKey: LAEFICOEEJJZEC-XSFVSMFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.07, ALogP 5.47, HBA 9, HBD 2, PSA 115.64, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/C(C)(C)C)c2)n1
InChIKey: FSGZFPBFQNZABR-LVZFUZTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.1, ALogP 5.86, HBA 9, HBD 2, PSA 115.64, QED 0.25
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/C3CCCC3)c2)n1
InChIKey: VIWDLIURJQYGKU-CJLVFECKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.11, ALogP 6, HBA 9, HBD 2, PSA 115.64, QED 0.23
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)C(F)(F)F)c2)n1
InChIKey: HFKPIESUMGRTII-XYGWBWBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 657.07, ALogP 7.15, HBA 8, HBD 2, PSA 91.85, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(N(C)C)cc3)C(F)(F)F)c2)n1
InChIKey: AZPQHHYAMDTQJO-IMRQLAEWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.15, ALogP 7.08, HBA 9, HBD 2, PSA 95.09, QED 0.17
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)C(F)(F)F)cc1
InChIKey: XHUZYANVQMWBMH-ONUIUJJFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.1, ALogP 7.02, HBA 9, HBD 2, PSA 101.08, QED 0.17
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(C)=O)c2)n1
InChIKey: RHYMWMBUICSCMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/C3CC3)c2)n1
InChIKey: NABVLMHESOKZLJ-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 535.05, ALogP 5.33, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1
InChIKey: NCWNHUNTEASHMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal His6-tagged human EGFR kinase domain (702 to 1016 residues) expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.06, ALogP 5.56, HBA 8, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCN)c2c1.O=C(O)C(F)(F)F
InChIKey: GUTDYTLJKOOALU-SZKNIZGXSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 338.84, ALogP 4.13, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CN(C)CCOc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIKey: ACMHWXUNXHLIDZ-FMIVXFBMSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 403.91, ALogP 5.55, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIKey: ARMHCDAHKQVAOY-JLHYYAGUSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 416.96, ALogP 5.97, HBA 4, HBD 1, PSA 41.05, QED 0.3
Compound (SMILES): C[N+](C)(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.[I-]
InChIKey: LNQOZTZLEPOTHJ-RSGUCCNWSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 417.96, ALogP 5.72, HBA 3, HBD 1, PSA 37.81, QED 0.32