lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIKey: FXHORQMDGKYJLY-JBACZVJFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 477.99, ALogP 3.12, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-KVIMGBSASA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIKey: OFRZKNOAEKYJPI-IHPCNDPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.57, ALogP 1.19, HBA 6, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: YDHLZYPCVKECFG-ACRUOGEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.54, ALogP 2.46, HBA 5, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1
InChIKey: OBAICMYWONZOSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-induced COX2 in human whole blood assessed as reduction in PGH2 levels by radioimmunoassay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.96, HBA 6, HBD 0, PSA 58.4, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(CC)(CC)OC1=O
InChIKey: YUXUWMYYRDVHJL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC2(CCCC2)OC1=O
InChIKey: LYMYYCIEXZQOED-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.58, ALogP 6.65, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
InChIKey: ZNDAYQFTAYAHER-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.44, ALogP 4.26, HBA 7, HBD 1, PSA 90.19, QED 0.71
Compound (SMILES): O=C(O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: MDXDEVDOOLNVAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.85, ALogP 2.9, HBA 7, HBD 1, PSA 94.42, QED 0.53
Compound (SMILES): CS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: VBHUDCXGFXRLFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.93, ALogP 2.47, HBA 8, HBD 0, PSA 91.26, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: SWWRPROUTDGFFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.96, ALogP 2.86, HBA 8, HBD 0, PSA 91.26, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2O)cc1
InChIKey: XYIRQCSVYOCEFY-BOPFTXTBSA-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 = 474 nM (pChEMBL 6.320000171661377)
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 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 = 377 nM (pChEMBL 6.420000076293945)
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 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 = 386 nM (pChEMBL 6.409999847412109)
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 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 = 619 nM (pChEMBL 6.210000038146973)
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 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 = 600 nM (pChEMBL 6.21999979019165)
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 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 = 187 nM (pChEMBL 6.730000019073486)
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 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 = 123 nM (pChEMBL 6.909999847412109)
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 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 = 106 nM (pChEMBL 6.96999979019165)
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 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 = 230 nM (pChEMBL 6.639999866485596)
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 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 = 190 nM (pChEMBL 6.71999979019165)
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 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 = 39.1 nM (pChEMBL 7.409999847412109)
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 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 = 3.9 nM (pChEMBL 8.40999984741211)
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 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 = 4.1 nM (pChEMBL 8.390000343322754)
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 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 = 3.7 nM (pChEMBL 8.430000305175781)
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 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 = 4.3 nM (pChEMBL 8.369999885559082)
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 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 = 4.3 nM (pChEMBL 8.369999885559082)
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 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 = 10.2 nM (pChEMBL 7.989999771118164)
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 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 = 15.6 nM (pChEMBL 7.809999942779541)
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 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 = 2.9 nM (pChEMBL 8.539999961853027)
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 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 = 4.1 nM (pChEMBL 8.390000343322754)
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 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 = 3.5 nM (pChEMBL 8.460000038146973)
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 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 = 1364 nM (pChEMBL 5.869999885559082)
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 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 = 7 nM (pChEMBL 8.149999618530273)
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 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 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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 9 nM (pChEMBL 8.050000190734863)
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 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 = 73 nM (pChEMBL 7.139999866485596)
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 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 = 38 nM (pChEMBL 7.420000076293945)
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 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 = 62 nM (pChEMBL 7.210000038146973)
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 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 = 46 nM (pChEMBL 7.340000152587891)
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 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 = 93 nM (pChEMBL 7.03000020980835)
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 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 < 1 nM (pChEMBL 9)
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 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 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 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 = 58 nM (pChEMBL 7.239999771118164)
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 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 = 80 nM (pChEMBL 7.099999904632568)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
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(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 = 2900 nM (pChEMBL 5.539999961853027)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
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 low affinity constant after 2 hrs by scintillation counting analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
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(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 assessed as high affinity constant after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
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(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 assessed as high affinity constant after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
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 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 5.287 nM (pChEMBL 8.279999732971191)
Descriptors: MW 247.37, ALogP 1.61, HBA 4, HBD 1, PSA 46.17, QED 0.81
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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) T790M/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 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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
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) T790M/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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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) T790M/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 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) T790M/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 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) T790M/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 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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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) T790M/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 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) T790M/L858R mutant expressed in Sf9 cells pre-incubated for 30 mins before ATP and substrate addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.06, ALogP 5.56, HBA 8, HBD 2, PSA 91.85, QED 0.35
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 MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 42.23, QED 0.77
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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), 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 = 61 nM (pChEMBL 7.210000038146973)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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), 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 = 1000 nM (pChEMBL 6)
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), 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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.4, ALogP 3.9, HBA 4, HBD 2, PSA 62.46, QED 0.76
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O
InChIKey: XFQLJHLLJPLAPL-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.31, ALogP 2.82, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
InChIKey: JONPTLGCLPUHKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human CSF1R
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 387.46, ALogP 3.22, HBA 8, HBD 0, PSA 65.94, QED 0.67
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1N
InChIKey: AAUCXXCMBFZYRT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.42, ALogP 2.79, HBA 7, HBD 1, PSA 73.5, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.41, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(CNC(=O)c3cnc(-c4ccccn4)nc3)cc2)no1
InChIKey: DVKUIAJDBLWGMN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.44, ALogP 2.75, HBA 8, HBD 2, PSA 126.92, QED 0.49
Compound (SMILES): CN(C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: QVBOWRMZONBBIK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Escherichia coli by fluorescence polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.41, ALogP 3.51, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN(C)CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: PQZUAOABAJEGLH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.39, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1
InChIKey: BPSPJIVDNLKGAJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Escherichia coli by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.32, ALogP 1.98, HBA 5, HBD 2, PSA 93.04, QED 0.68
Compound (SMILES): Cn1c(=O)cc(NC2CCOCC2)c2cc(-c3cncs3)ccc21
InChIKey: YBWVXXAXRAVRND-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.44, ALogP 3.25, HBA 6, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: VJQALSOBHVEJQM-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.54, ALogP 4.05, HBA 7, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: OQXFWZCVLGUTPB-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.57, ALogP 4.36, HBA 7, HBD 1, PSA 65.38, QED 0.57