lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: SHOUDGQMQHLAFL-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 294.36, ALogP 3.75, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: BUHKFRJUTHSSBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 570.07, ALogP 0.04, HBA 8, HBD 4, PSA 183.63, QED 0.14
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: SHOUDGQMQHLAFL-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.36, ALogP 3.75, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: RTDFTJXTQRDILZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.99, ALogP -0.83, HBA 7, HBD 5, PSA 194.63, QED 0.16
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: JGOKMBUFCGMYLP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 491.93, ALogP -0.54, HBA 7, HBD 4, PSA 166.56, QED 0.15
Compound (SMILES): C[C@H](NC(=O)Nc1cccc2[nH]ncc12)c1cccc2ccccc12
InChIKey: JDRPMNKQHHRRIZ-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.39, ALogP 4.6, HBA 2, HBD 3, PSA 69.81, QED 0.51
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)C(=O)O
InChIKey: VDJZDGBZCZVZJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 477.91, ALogP -0.63, HBA 6, HBD 5, PSA 177.56, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc2[nH]ncc12)c1cccc2ccccc12
InChIKey: JDRPMNKQHHRRIZ-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 330.39, ALogP 4.6, HBA 2, HBD 3, PSA 69.81, QED 0.51
Compound (SMILES): CCOC(=O)CC(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: FQAGRGPGSYBBFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.99, ALogP 0.24, HBA 7, HBD 4, PSA 166.56, QED 0.13
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)CC(=O)O
InChIKey: XKFVFLKMBNKEGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.93, ALogP -0.24, HBA 6, HBD 5, PSA 177.56, QED 0.15
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NCC(=O)O
InChIKey: PNVWMQMBULWKIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.92, ALogP -0.16, HBA 6, HBD 5, PSA 160.49, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1ccccn1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KZNJHGCVFBGYGX-UQBPGWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 558.1, ALogP 2.44, HBA 6, HBD 4, PSA 143.28, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: LBXGHYJHILPXSW-UQBPGWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 574.1, ALogP 1.67, HBA 6, HBD 4, PSA 157.33, QED 0.18
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc1ccccc1
InChIKey: VBIGMNYDRZQFMG-BBMPLOMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 574.1, ALogP 1.41, HBA 7, HBD 5, PSA 163.51, QED 0.19
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: KZUJOORMPKAYNX-RPBOFIJWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 590.1, ALogP 0.65, HBA 7, HBD 5, PSA 177.56, QED 0.14
Compound (SMILES): CON(C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)[C@@H](CCC(=O)O)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: SCUUXVLFVPNWAQ-SXOMAYOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 662.17, ALogP 1.79, HBA 8, HBD 4, PSA 195.07, QED 0.09
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MJNGSVGAWLRENR-PMCHYTPCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 632.14, ALogP 1.52, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: VVRYCAATWSEKQQ-SXOMAYOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 600.14, ALogP 2.16, HBA 6, HBD 3, PSA 148.54, QED 0.21
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: YSRABQDJFOSUMJ-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 568.05, ALogP 0.04, HBA 7, HBD 4, PSA 185.84, QED 0.2
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-LBAQZLPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): CCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: OAQVACIWUZCUCP-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.04, ALogP 1.19, HBA 7, HBD 3, PSA 140.7, QED 0.21
Compound (SMILES): CCCCCCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: PSTVIFICYNSMMG-SXOMAYOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 588.15, ALogP 2.75, HBA 7, HBD 3, PSA 140.7, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)OC1CCCCC1
InChIKey: FHVWKHLVLPLXNR-SXOMAYOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 586.13, ALogP 2.51, HBA 7, HBD 3, PSA 140.7, QED 0.2
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)O
InChIKey: JCHJGPGQBMUBTD-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 503.99, ALogP 0.71, HBA 6, HBD 4, PSA 151.7, QED 0.26
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: UERHFNVGKAURME-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 516.04, ALogP 1.96, HBA 7, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)NCC(=O)O
InChIKey: NYKOPIYZICLSFY-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 487.99, ALogP 1.48, HBA 6, HBD 4, PSA 137.65, QED 0.38
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: FVYGXQLKUXZGOL-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.05, ALogP 2.27, HBA 7, HBD 4, PSA 133.99, QED 0.31
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)NCC(=O)O
InChIKey: ZPSJUJRQJVQURK-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503, ALogP 1.79, HBA 6, HBD 5, PSA 144.99, QED 0.31
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCNCC4)c(C)c3)c2c1
InChIKey: CMZBLRKWGWFDGA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.93, HBA 7, HBD 3, PSA 97.4, QED 0.47
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C)CC4)c(C)c3)c2c1
InChIKey: ISILMZCZQDUENR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.27, HBA 7, HBD 2, PSA 88.61, QED 0.51
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(C)=O)CC4)c(C)c3)c2c1
InChIKey: AIWRIXMXKBNVNS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.19, HBA 7, HBD 2, PSA 105.68, QED 0.48
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)c2c1
InChIKey: ARONTHZOHQBYDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.65, ALogP 3.97, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)c5cccc(Cl)c5)CC4)c(C)c3)c2c1
InChIKey: UBLCGEZIPYNWGJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 598.1, ALogP 5.13, HBA 7, HBD 2, PSA 105.68, QED 0.27
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIKey: WYWVXEDYXGGHGR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 557.7, ALogP 4.6, HBA 7, HBD 2, PSA 105.68, QED 0.39
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)COC)CC4)c(C)c3)c2c1
InChIKey: GLEROIKGELQNRO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 2.81, HBA 8, HBD 2, PSA 114.91, QED 0.41
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCO5)CC4)c(C)c3)c2c1
InChIKey: LURGJPYZRSEIGY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 557.65, ALogP 3.34, HBA 8, HBD 2, PSA 114.91, QED 0.41
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: RCKIDWKUGKLLRU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 614.65, ALogP 5.15, HBA 7, HBD 3, PSA 117.71, QED 0.24
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)COC)cc34)cc2C)c1
InChIKey: OJQDSNSDUVKDNP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.57, ALogP 3.95, HBA 7, HBD 3, PSA 114.47, QED 0.31
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)N(C)C)c4)c(C)c3)c2c1
InChIKey: DPGKUIBMCVPINF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4.29, HBA 7, HBD 2, PSA 105.68, QED 0.33
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)Nc5ccccc5)c4)c(C)c3)c2c1
InChIKey: AIKCGGJZJKSMHT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.64, ALogP 5.84, HBA 7, HBD 3, PSA 114.47, QED 0.19
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC5CCC5)c4)c(C)c3)c2c1
InChIKey: ZHZWYRTUDRRTNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.63, ALogP 4.87, HBA 7, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(C)c3)c2c1
InChIKey: LDTIBFBFKXJPSC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.65, ALogP 5.12, HBA 7, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NCC(C)(C)C)c4)c(C)c3)c2c1
InChIKey: OPNDDDWRINRRDK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.67, ALogP 5.36, HBA 7, HBD 3, PSA 114.47, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)COC)cc34)cc2C)cc1
InChIKey: PULRNRPEJMZPQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.57, ALogP 3.95, HBA 7, HBD 3, PSA 114.47, QED 0.31
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C(=O)N(C)C)cc4)c(C)c3)c2c1
InChIKey: HVSGXWBTVXETFN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4.29, HBA 7, HBD 2, PSA 105.68, QED 0.33
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C(=O)Nc5ccccc5)cc4)c(C)c3)c2c1
InChIKey: UVXYOMBULTYUII-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.64, ALogP 5.84, HBA 7, HBD 3, PSA 114.47, QED 0.19
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C(=O)NC(C)(C)C)cc4)c(C)c3)c2c1
InChIKey: NFDAOEMCMIHMCF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.65, ALogP 5.12, HBA 7, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2c1
InChIKey: OHTDLFZNDQLWPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.67, ALogP 5.36, HBA 7, HBD 3, PSA 114.47, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OC
InChIKey: OMZZFURLONVTAA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.62, ALogP 5.51, HBA 7, HBD 1, PSA 85.81, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OCCOC
InChIKey: XLHJINLRMFESGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 580.73, ALogP 5.54, HBA 9, HBD 1, PSA 104.27, QED 0.26
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIKey: VHVSXASVBMWAMX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.59, ALogP 5.5, HBA 6, HBD 1, PSA 76.58, QED 0.52
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIKey: ISJKKYVTSUZZMA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.65, ALogP 5.51, HBA 7, HBD 1, PSA 85.81, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: NKYZLAFGFAJBIY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 575.75, ALogP 5.59, HBA 8, HBD 1, PSA 89.05, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: XFZZOYBVFSUOKN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 476.63, ALogP 4.95, HBA 7, HBD 1, PSA 83.48, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: CXWGFZRBLKUTRZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.66, ALogP 4.72, HBA 8, HBD 1, PSA 92.71, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OC
InChIKey: BIBALVWNPOYBTN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.58, ALogP 6.05, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OCCOC
InChIKey: QKKNHIUIKMOSQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 637.68, ALogP 6.09, HBA 9, HBD 2, PSA 116.3, QED 0.17
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: FYJXVEUHAIFPHG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 519.55, ALogP 6.04, HBA 6, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: FHMSATXRXOSDEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.61, ALogP 6.06, HBA 7, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: LJZIMCVKWDQQNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 632.71, ALogP 6.14, HBA 8, HBD 2, PSA 101.08, QED 0.2
Compound (SMILES): CNc1cc2c(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)ncnc2cn1
InChIKey: ZCWQOSHTRUGYHP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.56, ALogP 5.47, HBA 7, HBD 3, PSA 104.3, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: DIOFAGBPNISMJA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.58, ALogP 5.5, HBA 7, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: XLFDKKYOEFVYCT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.62, ALogP 5.27, HBA 8, HBD 2, PSA 104.74, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCC5)CC4)c(C)c3)c2cc1OCCOC
InChIKey: FGRLMKPQWLULDU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 578.71, ALogP 5.29, HBA 9, HBD 1, PSA 104.27, QED 0.27
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCC5)CC4)c(C)c3)c2c1
InChIKey: LGZNBXZSMPAJEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.63, ALogP 5.27, HBA 7, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)C2CCCC2)CC1
InChIKey: GSUCDZWFLIUUSV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.65, ALogP 4.47, HBA 8, HBD 1, PSA 92.71, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2cc1OC
InChIKey: GPDZPPBNVFQOCS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.6, ALogP 6.27, HBA 7, HBD 2, PSA 94.6, QED 0.29
Compound (SMILES): CNc1cc2c(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)ncnc2cn1
InChIKey: HFCKWFKRRWAJNF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.58, ALogP 5.69, HBA 7, HBD 3, PSA 101.06, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: HQCWJTWXBIUKSY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 569.71, ALogP 5.39, HBA 9, HBD 3, PSA 113.53, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: NZSOECPTESNCTF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.6, ALogP 5.71, HBA 7, HBD 2, PSA 92.27, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: SCPDXSGJBNCTBA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.64, ALogP 6.25, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: KKWBRQPIXLDPAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.64, ALogP 5.48, HBA 8, HBD 2, PSA 101.5, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: ZNIHSZIOJYSEMQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.68, ALogP 5.4, HBA 8, HBD 2, PSA 95.51, QED 0.32
Compound (SMILES): O=C(O[C@@H]1Cc2ccccc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: HRGYLZQOFUEQLO-WIYYLYMNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.38, ALogP 2.82, HBA 9, HBD 6, PSA 156.91, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: IBIBFYMDRZDJKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: FFAVTICKABAMSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YKOPWPOFWMYZJZ-PRIAQAIDSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NC[C@H]2C[C@@H]2C)n1
InChIKey: SIBWATARUGFMIW-XGARDCMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 117.42, QED 0.41
Compound (SMILES): CN(c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(NCC2CC2)n1)S(C)(=O)=O
InChIKey: ACFXYVAYTWMZGA-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.53, ALogP 1.91, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(N(C)S(=O)(=O)C(C)C)n1
InChIKey: IKGRUPPYIQOVJN-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 538.66, ALogP 3.49, HBA 6, HBD 2, PSA 102.84, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIKey: AURIBKKPUXEPLA-KLHJMIIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.61, ALogP 2.94, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@H](CN)Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1
InChIKey: SGGMSEUTLOBCFL-ZVYVSMAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.57, ALogP 2.12, HBA 6, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): COC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: ZNARZYKTJODECI-XSLZUNGDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.65, ALogP 2.16, HBA 7, HBD 2, PSA 117.86, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@@H]2C)n1
InChIKey: SPKBGXFBJNXHQG-IHJXWSBQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by ECL assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.67, ALogP 3.26, HBA 6, HBD 2, PSA 108.63, QED 0.42
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(Cl)cc1)CCN(N1CCCCC1)C2=O
InChIKey: DNWHVDRGTKSNCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.85, ALogP 6.81, HBA 3, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O
InChIKey: HRKDPMVQKIZXSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 487.86, ALogP 7.74, HBA 2, HBD 0, PSA 25.24, QED 0.37
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O
InChIKey: LIOIIJMRZYXAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 453.41, ALogP 7.09, HBA 2, HBD 0, PSA 25.24, QED 0.42
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3)c1-c1ccc(Cl)cc1Cl)CCN(C1CCCCC1)C2=O
InChIKey: DPXKLPKWHZIBGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 487.86, ALogP 7.74, HBA 2, HBD 0, PSA 25.24, QED 0.37
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccccc1)CCN(C1CCCCC1)C2=O
InChIKey: FNJBHNSWEFHVHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.41, ALogP 7.09, HBA 2, HBD 0, PSA 25.24, QED 0.42
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(F)cc1)CCN(C1CCCCC1)C2=O
InChIKey: ALNOTCQOWIWEQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.4, ALogP 7.23, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1
InChIKey: QGYQPVHMGXSIRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 467.44, ALogP 7.4, HBA 2, HBD 0, PSA 25.24, QED 0.39
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(C(F)(F)F)cc1)CCN(C1CCCCC1)C2=O
InChIKey: KBXKNWBOXINIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.41, ALogP 8.11, HBA 2, HBD 0, PSA 25.24, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1
InChIKey: WWOBVHVQVQPECK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.44, ALogP 7.1, HBA 3, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): C=Cc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1
InChIKey: CEBQNYJQEFWDTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 479.45, ALogP 7.73, HBA 2, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(N)cc1)CCN(C1CCCCC1)C2=O
InChIKey: XSKFVPLIBOJZFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468.43, ALogP 6.67, HBA 3, HBD 1, PSA 51.26, QED 0.44
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(C(=O)O)cc1)CCN(C1CCCCC1)C2=O
InChIKey: YMECBHZDWSYBIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 497.42, ALogP 6.79, HBA 3, HBD 1, PSA 62.54, QED 0.43
Compound (SMILES): CSc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1
InChIKey: JYCQSWWXQXTTRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 499.51, ALogP 7.81, HBA 3, HBD 0, PSA 25.24, QED 0.34
Compound (SMILES): Cc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1
InChIKey: QMNRCJLDOUOGJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.44, ALogP 7.4, HBA 2, HBD 0, PSA 25.24, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1
InChIKey: JYVKVIJURYEURY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 483.44, ALogP 7.1, HBA 3, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1OC
InChIKey: BLFBKKUNKISDEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 513.47, ALogP 7.11, HBA 4, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc3c(c1)OCO3)CCN(C1CCCCC1)C2=O
InChIKey: SKMWEGKIKIGBSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.42, ALogP 6.82, HBA 4, HBD 0, PSA 43.7, QED 0.4
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccc(C(F)(F)F)c1)CCN(C1CCCCC1)C2=O
InChIKey: BXPVERGEZGSHOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.41, ALogP 8.11, HBA 2, HBD 0, PSA 25.24, QED 0.34
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccc(N)c1)CCN(C1CCCCC1)C2=O
InChIKey: JWAFNNHIXVMPMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.43, ALogP 6.67, HBA 3, HBD 1, PSA 51.26, QED 0.44
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccsc1)CCN(C1CCCCC1)C2=O
InChIKey: PLUAVIVDXATSKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.44, ALogP 7.15, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccs1)CCN(C1CCCCC1)C2=O
InChIKey: OFYJALNHHOBDIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.44, ALogP 7.15, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccco1)CCN(C1CCCCC1)C2=O
InChIKey: UTGGHWRFKOFSKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.37, ALogP 6.68, HBA 3, HBD 0, PSA 38.38, QED 0.45
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cc3ccccc3s1)CCN(C1CCCCC1)C2=O
InChIKey: HNVUNBRGZKMDKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.5, ALogP 8.31, HBA 3, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccnc1)CCN(C1CCCCC1)C2=O
InChIKey: LNDZXEPTCSDNOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.4, ALogP 6.49, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2Cl)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: ZNCQSMLTVWIXRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.31, ALogP 5.42, HBA 2, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O
InChIKey: UWYLGMOWVWPMPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.41, ALogP 7.09, HBA 2, HBD 0, PSA 25.24, QED 0.42
Compound (SMILES): Cc1c2c(n(-c3c(Cl)cccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O
InChIKey: XVIZDQJZPXDFPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.86, ALogP 7.74, HBA 2, HBD 0, PSA 25.24, QED 0.37
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccccc2Cl)CCN(C2CCCCC2)C3=O)cc1
InChIKey: JRVWFHJARYIPGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.99, ALogP 6.45, HBA 3, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccccc2C)CCN(C2CCCCC2)C3=O)cc1
InChIKey: BMSYHOXBUFTKQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.58, ALogP 6.1, HBA 3, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c2c(c(C)c1-c1ccc(C(F)(F)F)cc1)C(=O)N(C1CCCCC1)CC2
InChIKey: YGMGWGADHQSGSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.55, ALogP 7.11, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c2c(c(C)c1-c1ccc(F)cc1)C(=O)N(C1CCCCC1)CC2
InChIKey: HEWPMLBYVDOBEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.54, ALogP 6.23, HBA 2, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(N1CCCCC1)C2=O
InChIKey: DMDOZZUSVYPIOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.4, ALogP 6.16, HBA 3, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccccc2Cl)CCN(N2CCCCC2)C3=O)cc1
InChIKey: YSRDTQVGWWJELA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.98, ALogP 5.51, HBA 4, HBD 0, PSA 37.71, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccccc2C)CCN(N2CCCCC2)C3=O)cc1
InChIKey: NAYVXNREEBMZNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.56, ALogP 5.17, HBA 4, HBD 0, PSA 37.71, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: KIPGDUQBBQHQDW-RPBOFIJWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.61, ALogP 4.06, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4cccc(OC)c4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: IUMGQZXSKADXGR-RPBOFIJWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 4.06, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: AUKBKFRDOYNAJZ-RPWUZVMVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.59, ALogP 4.05, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: KAUFNIJIXRJXQF-RPBOFIJWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.61, ALogP 4.08, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4ccccc4F)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: RDQVJCDDJXYHEK-SXOMAYOGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.66, ALogP 4.6, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: KVLWICDLPIAHCA-FTJBHMTQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.64, ALogP 3.77, HBA 5, HBD 3, PSA 104.73, QED 0.43