lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: GOEOPYMHOCPWHT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.38, ALogP 4.46, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21
InChIKey: ZKPQJJRSNGTTFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 13841 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.37, ALogP 4.6, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCCC3(O)c2ccncc2)cc1F
InChIKey: LRECNGBVUUBJSA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.4, ALogP 4.47, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: FUQONMJFVAJGKD-UCLAIMLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.63, ALogP 0.08, HBA 6, HBD 6, PSA 197.33, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RKXCEYZSZWJMTQ-JWNTYJGQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.68, ALogP 0.87, HBA 6, HBD 6, PSA 197.33, QED 0.14
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NCCC(C)(C)C)C(=O)CO
InChIKey: YEJONVJDGFHPKR-REGDIAEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 519.65, ALogP 4.07, HBA 6, HBD 3, PSA 112.93, QED 0.5
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)CC(C)(C)C)C(=O)CO
InChIKey: PHWAVYHCWKVPOP-ZZWRUXBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.71, ALogP 4.84, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1
InChIKey: NPTYKZWLTCILPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.36, ALogP 5.27, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: MCXOBRFKSNUMRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 319.35, ALogP 5.4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIKey: JMBWJWVAQBXXJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 315.37, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: RSVBCTXXUJLWHY-ZYSHUDEJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.7, ALogP 1.57, HBA 6, HBD 5, PSA 154.24, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PXOANDCKEAOVJN-OFAXGOBFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.75, ALogP 2.36, HBA 6, HBD 5, PSA 154.24, QED 0.17
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO
InChIKey: RITZPFDVXSENFR-YCUXZELOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.64, ALogP 3.96, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)CO
InChIKey: WDMHNYGKKIGVDS-VDOFVVGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 569.71, ALogP 4.6, HBA 6, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-GROVHKIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-KIUPRAQXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChIKey: TUUXBSASAQJECY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) incubated for 1 hr by LanthaScreen Eu kinase binding method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: PXOBFFWELDGRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2ccncc2)cc1
InChIKey: OLPCUEGEMPLTMM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1
InChIKey: NBDGMNQECKEFTB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.38, ALogP 5.36, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: YGKYXFALHGAEIL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 321.37, ALogP 5.5, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)O
InChIKey: AIIJKVORRBMJHS-XOKHGSTOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.65, ALogP -0.1, HBA 7, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OKVYPUQMYBQLCM-TYCQWZJGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.69, ALogP 0.69, HBA 7, HBD 6, PSA 174.47, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UOQJQMMSQNJBLQ-YROCYRMSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O
InChIKey: PYVRRGZFIYKCIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.39, ALogP 4.63, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: AFXBTOVGCMXHEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.38, ALogP 5.06, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FWOXSVVFODBOGQ-YROCYRMSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 576.63, ALogP -1.1, HBA 8, HBD 8, PSA 254.86, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: WVOLTBSCXRRQFR-DLBZAZTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using [14C]-N-palmitoylethanolamine as substrate measured after 30 mins by beta-counting method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.48, ALogP 5.54, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 591.76, ALogP 2.06, HBA 7, HBD 6, PSA 191.54, QED 0.13
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GOJZHNWOESVAEU-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Cc1nc2sccn2c1/C=C/c1ccnc(N)n1
InChIKey: AOFBWAVVIAOMDE-NSCUHMNNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 257.32, ALogP 2.25, HBA 6, HBD 1, PSA 69.1, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2c(Cl)nc3sccn23)n1
InChIKey: MDJSTIZRWZATGU-OWOJBTEDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 277.74, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.78
Compound (SMILES): CNc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: DBJYPFDFNHRDNQ-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.42, ALogP 4.06, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human wild type Mdm2 by antagonist induced dissociation assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-RPLLCQBOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-IGKIAQTJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPv1 receptor expressed in HEK293 cells assessed as stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIKey: OHSMGUZDDMBFSC-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O
InChIKey: AZZOZCBKBCEJEZ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O
InChIKey: KBIRJUUJIOKTBK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O
InChIKey: NABWPXICBAZTPN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O
InChIKey: BGWWNSJKCPTESJ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c1
InChIKey: GJRNUXBFTTXFHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 365.89, ALogP 6.4, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: KUTUYKMEQJYEPW-NVQXNPDNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.99, ALogP 5.08, HBA 5, HBD 3, PSA 82.03, QED 0.42
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WEITVBLLGNOHNQ-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 29.17 nM (pChEMBL 7.539999961853027)
Descriptors: MW 585.71, ALogP 1.45, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KRABRQBOUFODOG-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 272.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.73, ALogP 1.8, HBA 6, HBD 4, PSA 145.07, QED 0.25
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 14.96 nM (pChEMBL 7.829999923706055)
Descriptors: MW 600.72, ALogP 2.27, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MUCJBMLSOAIPBH-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 50.35 nM (pChEMBL 7.300000190734863)
Descriptors: MW 628.77, ALogP 3.05, HBA 7, HBD 4, PSA 151.06, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: PZNSQIAIDOIARA-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 558.68, ALogP 1.7, HBA 6, HBD 5, PSA 144.99, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)S(C)(=O)=O
InChIKey: BPGHJNHOHZMYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 433.47, ALogP 0.76, HBA 9, HBD 0, PSA 123.71, QED 0.47
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: VIBOPLGOAIYGMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 410.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.32, QED 0.48
Compound (SMILES): Brc1cccc(OCCCCn2ccnc2)c1
InChIKey: QWYZAVYFCGPMDM-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Inhibition of HO-2 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: RFZOKJQQTZLOBO-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: VTAMJLRZTZEHBO-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: IGIFNSQJPOGUFY-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: BZXPKSLKLWOLEJ-BJUDXGSMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: HZWNNIVRFLRAQW-CHQNGUEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 606.71, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CCOC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZKCCIZZQIDHSIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: VDYXCGVNXROZOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 514.63, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: SQEHFDDHHDUNCK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.65, ALogP 3.41, HBA 6, HBD 1, PSA 76.56, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: IDPINEYUDSPLGM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 408.3, ALogP 4.83, HBA 4, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1
InChIKey: DDJCWGVPCKUJIU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.33, ALogP 4.84, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3Cl)[nH]c2n1
InChIKey: ZFOINLDOMHQFOQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.75, ALogP 5.48, HBA 4, HBD 3, PSA 79.62, QED 0.38
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccc4ccccc4c3)[nH]c2n1
InChIKey: MPXBINGDRCKJQG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: SKDIMRRKRVTENP-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 304.26, ALogP 0.85, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: FTLRWRKPUWMOMS-WGDLNXRISA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.36, ALogP 2.51, HBA 4, HBD 4, PSA 132.8, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: VFFGYPZORQBRNM-UIOOFZCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 494.72, ALogP 5.6, HBA 4, HBD 4, PSA 89.78, QED 0.24
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CLVNHGRETDEYIG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.66, ALogP 2.56, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): COC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: UYVXBQGHGSQVBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C(C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: YVSNFTJWRKZTPD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to adrenergic alpha1A receptor in rat brain
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): CC(C)SC(=N)N
InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.4
Compound (SMILES): CCCSC(=N)N
InChIKey: JKHAGQZCIAFTOX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)SCc1ccccc1
InChIKey: GTRLQRHWPXEBLF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1
InChIKey: HLFVKVGHXYAKHL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-OINPDUSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1
InChIKey: OTBVDTOGBXZBSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccncc1
InChIKey: WUBKOFOYQBUNOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-MXSMSXNCSA-N
Target: Prothrombin (SINGLE PROTEIN), Mus musculus
UniProt: P19221
Assay: Inhibition of mouse thrombin
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to produce 50% of the maximum effect in mu receptor from mouse vas deferens (MVD)
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: QQNWTSVELIVSMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzymatic fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCO
InChIKey: WPMWEFXCIYCJSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.55, ALogP 3.97, HBA 5, HBD 1, PSA 57.15, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N(C)c1ccccc1
InChIKey: CADRNJIFUDEZBB-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.63, ALogP 2.61, HBA 5, HBD 3, PSA 115.97, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 5280 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nccc(/C=C/c2[nH]cnc2-c2ccccc2)n1
InChIKey: ZBOJOJGUEBNBAS-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 autophosphorylation expressed in CHOK1 cells by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Cn1cnc(-c2ccccc2)c1/C=C/c1ccnc(N)n1
InChIKey: ZOBMEONPYSLCBL-BQYQJAHWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 autophosphorylation expressed in CHOK1 cells by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-IARZGTGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-MPYJOUPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-YIOBJHAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-RNJDCESWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: RBFLTKCFTXQSNZ-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.91, ALogP 6.23, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
InChIKey: SSHGXSSBOQFBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 442.49, ALogP 5.88, HBA 5, HBD 1, PSA 72.95, QED 0.36