lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: GYUYCTJRLJNMGO-ASMAMLKCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.62, ALogP 3.09, HBA 7, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: ZUIRACGVBZOKRD-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 537.68, ALogP 4.02, HBA 7, HBD 3, PSA 117.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OFYWWFMXDHENBC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.95, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1cccc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZVDMHMMWARACLJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.41, ALogP 5.86, HBA 4, HBD 1, PSA 60.33, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SCQZIMDFZNURRZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.99, ALogP 5.76, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QXNYEDXGJIDWMZ-CNTXRXOVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 475.45, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NFCFDWBMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-OXAAUTCPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: VCMSNKIQHBVCSW-VSEBXTFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: VCMSNKIQHBVCSW-BHGRFLGOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: ZGIOGLGWJKWDIM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 381.53, ALogP 4.09, HBA 7, HBD 1, PSA 71.24, QED 0.69
Compound (SMILES): COCCNc1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: KPAYJFLMBSTEAN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.54, HBA 8, HBD 1, PSA 80.47, QED 0.67
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: YAPODPFTTIJBTD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 133.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 427.55, ALogP 2.59, HBA 9, HBD 0, PSA 80.91, QED 0.52
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: GEVYBKIWECOTKX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.5, ALogP 3.33, HBA 7, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: JIZMGPQMJWHZEV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 395.56, ALogP 4.11, HBA 7, HBD 0, PSA 62.45, QED 0.6
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: ROTFHRAQWYOXOD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.43, ALogP 2.97, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: XPHKPHLBNPVQLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 368.49, ALogP 3.75, HBA 7, HBD 0, PSA 68.44, QED 0.63
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: GILALZOOXIWVHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.48, ALogP 2.22, HBA 9, HBD 0, PSA 86.9, QED 0.54
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: UISKZIOZCXQSOG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 370.46, ALogP 2.59, HBA 8, HBD 0, PSA 77.67, QED 0.63
Compound (SMILES): COCCN(CC1CC1)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: VXLDEDKRJNGWMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 396.5, ALogP 2.98, HBA 8, HBD 0, PSA 77.67, QED 0.58
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: QQGJRPUMVFOJSV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.5, ALogP 4.35, HBA 6, HBD 0, PSA 55.55, QED 0.62
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: GDZGXQSSIIIYMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 379.51, ALogP 4.35, HBA 6, HBD 0, PSA 55.55, QED 0.61
Compound (SMILES): CCCN(CCC#N)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: PVZGADJXSBADEX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 378.48, ALogP 3.86, HBA 7, HBD 0, PSA 79.34, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N(CCC#N)C4CC4)nc(C)nc23)c(C)c1
InChIKey: TYRWITFDDYPZEI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 376.46, ALogP 3.61, HBA 7, HBD 0, PSA 79.34, QED 0.65
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCCC4)nc(C)nc23)c(C)c1
InChIKey: WMIIMPWNKJBPNJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 80.66 nM (pChEMBL 7.090000152587891)
Descriptors: MW 337.43, ALogP 3.33, HBA 6, HBD 0, PSA 55.55, QED 0.73
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: AMYBMROKOODFQT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 397.52, ALogP 4.36, HBA 7, HBD 0, PSA 64.78, QED 0.56
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: MQAKOJWVEASQLW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 399.5, ALogP 3.21, HBA 8, HBD 0, PSA 74.01, QED 0.58
Compound (SMILES): COCCN(CC1CC1)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: SFAPIRSVXCYDJJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.53, ALogP 3.6, HBA 8, HBD 0, PSA 74.01, QED 0.52
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: NRMNQHPJRGSLDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.52, ALogP 2.83, HBA 9, HBD 0, PSA 83.24, QED 0.49
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3C)c(C)nn12
InChIKey: VXCFEQGZMZPSPX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.52, ALogP 2.83, HBA 9, HBD 0, PSA 83.24, QED 0.49
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3ccc(OC)c(C)c3C)c(C)nn12
InChIKey: LOLJENIHCLYQIF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 38.56 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.47, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.7
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3ccc(OC)c(C)c3C)c(C)nn12
InChIKey: UTEWLEXAJLMPSL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 11.32 nM (pChEMBL 7.949999809265137)
Descriptors: MW 367.5, ALogP 4.63, HBA 6, HBD 1, PSA 64.34, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: PNGVJHODDQMQKT-GVKLFNHCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 3826.42
Compound (SMILES): O=C(O)CCC(=O)C(=O)O
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 catalytic domain (181 to 426) Zn2 expressed in Escherichia coli by 1H-15N HSQC titration assay
Measurement: Kd < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 146.1, ALogP -0.5, HBA 3, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: TUOIPGVSFPQWOA-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: LCAAUXMMXJQKOH-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): Nc1ccncc1[C@@H](O)CNCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1
InChIKey: BNYJUFJWBMUKOE-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: ZCODYRBQFJCCGX-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.58, ALogP 2.92, HBA 6, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ICEOZRUPAFOPHY-ROPHLPQBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.65, ALogP 3.73, HBA 6, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1.Cl.Cl
InChIKey: SMVVULPQURWODQ-UJXPALLWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 535.71, ALogP 4.65, HBA 6, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: UURQIYHVTCAMOZ-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 494.66, ALogP 4.11, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1.Cl
InChIKey: CXEJQKAZNHTVAJ-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 506.67, ALogP 4.57, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.Cl
InChIKey: ALUIFUKNOBFWMY-VWIQTUQXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.63, ALogP 3.12, HBA 7, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl
InChIKey: YZKKOFUGVBFEQP-FPCIESGBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 536.7, ALogP 4.05, HBA 7, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ZMGPCBPVOLCPPG-ROPHLPQBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 495.65, ALogP 3.5, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl
InChIKey: HJUOLAKOVUTXOO-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 507.66, ALogP 3.96, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)cc1OC
InChIKey: AYIAGTDESMAUEG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.38, ALogP 4.16, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)c1
InChIKey: ODNIVPPJGAHLKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.4, ALogP 4.21, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: JOFLGUSOCJPFHK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 435.38, ALogP 6.41, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: SGOBSURTJPVFGZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 421.35, ALogP 6.02, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIKey: MXTAFTXCFGYNEF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.39, ALogP 6.72, HBA 4, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIKey: CKSFQUBFLPPBLA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.36, ALogP 6.33, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): O=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIKey: ITVGFKXNPHWUBR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.41, ALogP 6.8, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C(CCCCc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: UWJFPRXHQTYSII-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.41, ALogP 4.89, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): O=C(CCc1[nH]nc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: ITJKTHPPSWVYSJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.4, ALogP 3.15, HBA 4, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): Cn1nc2c(c1CCC(=O)Nc1ccccc1C(=O)O)CCc1cc(O)ccc1-2
InChIKey: VRGDFIQDEBFXNC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cc1c(C(=O)NC(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HLRHQGZSVCMNQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.79, ALogP 6.77, HBA 4, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): Cc1c(C(=O)NC(=O)NCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BVHOJBXIDUAWPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.81, ALogP 6.45, HBA 4, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): Cc1c(C(=O)NC(=O)OCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SMQCNAHRMYUWNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 514.8, ALogP 6.87, HBA 5, HBD 1, PSA 73.22, QED 0.32
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1O[C@@H](C)c1cccc(Cl)c1
InChIKey: NZCHNSFMTNOSTL-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 330.86, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1O[C@H](C)c1cccc(Cl)c1
InChIKey: NZCHNSFMTNOSTL-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.86, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCC(Oc1nccc(C2CCNCC2)c1C)c1cccc(Cl)c1
InChIKey: YXJZUDFVSPPNEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 344.89, ALogP 5.04, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OC(c1cccc(Cl)c1)C(F)(F)F
InChIKey: RWANHHYABZAOEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 384.83, ALogP 5.19, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OC(c1cccc(F)c1)C(F)(F)F
InChIKey: TTZFFXORXRZDPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 368.37, ALogP 4.68, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1c(C2(O)CCNCC2)ccnc1OCc1cccc(F)c1
InChIKey: MYLACLQZZKBFCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 316.38, ALogP 2.68, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C1CCCC1
InChIKey: HZMMJXCAXGJFAK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.29, ALogP 1.59, HBA 7, HBD 3, PSA 140.29, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: TUCOSIRVDGBMGI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 309.22, ALogP 0.49, HBA 7, HBD 3, PSA 140.29, QED 0.59
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: ALCWDDPQWXTHJP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.28, ALogP 1.13, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: FNRCWALNVIZCTJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.3, ALogP 1.52, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C12CC3CC(CC(C3)C1)C2
InChIKey: REBAFAHUYRQMSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.39, ALogP 2.4, HBA 7, HBD 3, PSA 140.29, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: LZOJZUJTDLMDSH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FJPFKKDTDZRSIR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: LDGNCLMLMHSOCB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 330.41, ALogP 1.73, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RULRLUFVKXIRNZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.44, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=S(=O)(NC1CNC1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: ZFDSWWQGWFRMQV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.4, ALogP 1.48, HBA 4, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JFIQYBLHMJTKEN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.92, ALogP 4.55, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GHMSSPDYOULXDR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.92, ALogP 4.55, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(C)c1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OLIGVCMWZHUUSR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.95, ALogP 5.12, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SEHSRKGPFXSUDP-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.9, ALogP 4.88, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XLFAJZBAHIGGGF-GNVOIQCSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.255 nM (pChEMBL 9.59000015258789)
Descriptors: MW 489.48, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CNC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIKey: FBMOXTLEBXXOOH-GNVOIQCSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 532.5, ALogP 6.77, HBA 2, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIKey: QOJWQWHTTQNBIU-JONXPCGESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 517.49, ALogP 6.98, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(c3cnccn3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LZWZHVNWDDYRHY-KODCPBCOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.525 nM (pChEMBL 9.279999732971191)
Descriptors: MW 553.52, ALogP 7.43, HBA 4, HBD 0, PSA 38.25, QED 0.31
Compound (SMILES): CC1=C(N2C[C@H]3CC[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)CCC1=O
InChIKey: QPVQOFFGRFOSLP-HLKRZZCRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 569.56, ALogP 8.07, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KKMJMRIMFVWKOG-ZVQSSFJBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in absence of human serum albumin
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 569.56, ALogP 8.07, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1
InChIKey: QNTKWFIPQIZZSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.4, ALogP 4.43, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)cc1-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1
InChIKey: LDIGPCXXSLJKMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.55, ALogP 3.83, HBA 6, HBD 3, PSA 98.83, QED 0.37
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIKey: ZIQDFMUCLQBQDQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 447.39, ALogP 6.41, HBA 4, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): CCCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: YXJFHHCBCZJNEC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 449.4, ALogP 6.8, HBA 4, HBD 1, PSA 55.12, QED 0.45
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: UZUFRBHACHDPRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 400.93, ALogP 5.93, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: BDEJQAFLKBWLRG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 449.4, ALogP 6.97, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cn1nc(CCC(=O)Nc2ccccc2C(=O)O)c2c1-c1ccc(O)cc1CC2
InChIKey: NZGZNXDKXJRISB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1[nH]nc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: FFGZNYHUJUEVKE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.38, ALogP 3.69, HBA 4, HBD 4, PSA 115.31, QED 0.42
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: NOLQWSSNTZARDG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.38, ALogP 3.42, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: AFWUGCDAGKBALB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.37, ALogP 3.96, HBA 5, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): O=C(CCc1cnn2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: PCUNTWOSLIUDRR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
InChIKey: KHDLZWDZNAKTKK-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora-C
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.47, ALogP 4.51, HBA 6, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1
InChIKey: FUIHJVJXGTVUJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.57, ALogP 4.74, HBA 7, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CCCN1CCOC2c3cc(C(N)=O)ccc3CCC21
InChIKey: XKTRZPQOQOCNJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at Rattus norvegicus (rat) dopamine D2 receptor transfected in african green monkey COS7 cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 min
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCCN1CCO[C@H]2c3cc(C(N)=O)ccc3CC[C@@H]21
InChIKey: XKTRZPQOQOCNJU-GJZGRUSLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCCCOC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OYKUBMQMCCLMQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 480.78, ALogP 6.47, HBA 5, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): Cc1c(C(=O)NC(=O)OC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WOLAGPAIASZIBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.78, ALogP 6.47, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): Cc1c(C(=O)NC(=O)OCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OUMDKQMLKUHZBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.81, ALogP 6.72, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1
InChIKey: FJEOSITYEZCOMQ-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 653.1, ALogP 3.43, HBA 9, HBD 4, PSA 175.32, QED 0.18