lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1O
InChIKey: GHVKZBULWCGYQG-XMHGGMMESA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.38, ALogP 2.56, HBA 5, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): Oc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1
InChIKey: IAHBIDVTYVCLIU-NBVRZTHBSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 281.36, ALogP 2.55, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): Oc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: COUGRZCODVFOPO-NBVRZTHBSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 281.36, ALogP 2.55, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: XLKCAXYXWZYWBO-NBVRZTHBSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 2.55, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(O)c1
InChIKey: YWMXWXLJJAEYIR-QGOAFFKASA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.25, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): Fc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1F
InChIKey: IZJQPQZRNAZILH-DEDYPNTBSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 301.34, ALogP 3.12, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): N#Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: RJSATBINSWLIHY-HMMYKYKNSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 2.71, HBA 4, HBD 0, PSA 42.63, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2O)cc1
InChIKey: XYIRQCSVYOCEFY-BOPFTXTBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.37, ALogP 1.7, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Br)cc(Br)c2O)cc1
InChIKey: LYDVPSKXQJAOQK-OCKHKDLRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.16, ALogP 3.23, HBA 4, HBD 2, PSA 92.75, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2)cc1
InChIKey: PLCQVPWOCPLUCO-ATVHPVEESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.37, ALogP 2, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): Cc1cccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: WLTXXKQYXUMBER-WQRHYEAKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 318.4, ALogP 2.01, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): COc1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEYYVJRDSWPKGQ-PDGQHHTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.4, ALogP 2, HBA 4, HBD 1, PSA 81.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Br)ccc2O)cc1
InChIKey: UIXYZXIYBNAAQC-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): Cc1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: POEVKMJJUOKPOW-PDGQHHTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.4, ALogP 2.3, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Cl)ccc2O)cc1
InChIKey: SXECRPVXIQDCIX-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.82, ALogP 2.35, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HDRISRPDTWYNRE-JLPGSUDCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 333.46, ALogP 1.73, HBA 4, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O
InChIKey: OCILYBWYAOZBTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor incubated for 20 mins by microbeta plate reader based method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 265 nM (pChEMBL 6.579999923706055)
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: 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 = 430 nM (pChEMBL 6.369999885559082)
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: 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 = 468 nM (pChEMBL 6.329999923706055)
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: 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 = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 24 nM (pChEMBL 7.619999885559082)
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: 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 = 259 nM (pChEMBL 6.590000152587891)
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: 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 = 123 nM (pChEMBL 6.909999847412109)
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: 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 = 106 nM (pChEMBL 6.96999979019165)
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: 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 = 23 nM (pChEMBL 7.639999866485596)
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: 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 = 9 nM (pChEMBL 8.050000190734863)
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: 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 = 27 nM (pChEMBL 7.570000171661377)
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: 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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 532.48, ALogP 3.29, HBA 9, HBD 0, PSA 72.71, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: FKLGTWAUQNLMPV-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 = 340 nM (pChEMBL 6.46999979019165)
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: 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 = 68 nM (pChEMBL 7.170000076293945)
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: 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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 512.01, ALogP 1.69, HBA 10, HBD 0, PSA 89.78, QED 0.35
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
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 high affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(COC(C)C)ccc3Cl)nnc12
InChIKey: CTYOOSCTADWWDM-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 = 10 nM (pChEMBL 8)
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: 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 = 310 nM (pChEMBL 6.510000228881836)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.73, ALogP 4.2, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: IDPOAJGPSIINOF-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.38, ALogP 3.22, HBA 7, HBD 0, PSA 78.09, QED 0.52
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 16 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.788 nM (pChEMBL 8.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 1016.17
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant 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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant 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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant 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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.06, ALogP 5.56, HBA 8, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIKey: ARMHCDAHKQVAOY-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.96, ALogP 5.97, HBA 4, HBD 1, PSA 41.05, QED 0.3
Compound (SMILES): O=c1ccn(-c2ccccc2)cc1O
InChIKey: LOTDBSFZJRXRMX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 187.2, ALogP 1.54, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=c1ccn(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: IAMQYYMWXQPFDC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: OHKNMOCDRUMSJE-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.32, ALogP 3.52, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: BAXWEHAIFZQSNO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.39, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.58
Compound (SMILES): CC(C)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: NAHQUWGZWFLFON-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 305.38, ALogP 4.33, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: HDEBPDJWJHEWIK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.35, ALogP 3.26, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): O=c1cc(C(O)c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: WPLQBESTXAGXJC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.42, ALogP 4.29, HBA 4, HBD 2, PSA 62.46, QED 0.56
Compound (SMILES): CCCC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: DMYHTEDCSOYDOU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 335.4, ALogP 4.04, HBA 4, HBD 2, PSA 62.46, QED 0.74
Compound (SMILES): CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: KKSZLFGYVSHPIV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.4, ALogP 3.9, HBA 4, HBD 2, PSA 62.46, QED 0.76
Compound (SMILES): NCCc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: KGALNCYLPUEOFS-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.37, ALogP 2.71, HBA 4, HBD 2, PSA 68.25, QED 0.78
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O
InChIKey: XFQLJHLLJPLAPL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.31, ALogP 2.82, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): O=c1c(O)cn(-c2cccc(-c3ccccc3)c2)cc1B(O)O
InChIKey: RJVMGRMKRJSOAH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.11
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-KANYHAFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56