lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3C(=O)CSC3=O)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: PXPSNIUEMVGLPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.6, ALogP 3.93, HBA 8, HBD 1, PSA 109.16, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: QXPHIRCHQSOMMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.6, ALogP 3.29, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: LLGOZDNWSZVDOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.63, ALogP 3.54, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(F)(F)CC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: RZVMBDPRBHKUAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.61, ALogP 3.79, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(Cl)c1
InChIKey: PZICIGRTMMYGOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.05, ALogP 3.81, HBA 6, HBD 2, PSA 94.89, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1CN1CCC(NC(=O)c2cc(=O)c3ccc(F)cc3o2)CC1
InChIKey: DMGSWCYGFARROW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.63, ALogP 3.16, HBA 7, HBD 2, PSA 104.12, QED 0.42
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: PXIGCJZSDMJLTL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 552.62, ALogP 4.28, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): COc1cc(-c2cnc(N)c3c(Br)csc23)cc(OC)c1OC
InChIKey: TWLCHRPTWCVAEB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.28, ALogP 4.33, HBA 6, HBD 1, PSA 66.6, QED 0.71
Compound (SMILES): COc1ccc(-c2csc3c(-c4cc(OC)c(OC)c(OC)c4)cnc(N)c23)cc1
InChIKey: FFSDAFXAJFTFNV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.51, ALogP 5.25, HBA 7, HBD 1, PSA 75.83, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4ccc5ccccc5c4)csc23)cc(OC)c1OC
InChIKey: AFRJKSIXQFNFGF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.54, ALogP 6.39, HBA 6, HBD 1, PSA 66.6, QED 0.34
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4ccc(Cl)cc4)csc23)cc(OC)c1OC
InChIKey: QBNOYHBUJDURLA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.93, ALogP 5.89, HBA 6, HBD 1, PSA 66.6, QED 0.43
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)cc(OC)c1OC
InChIKey: FWOCGIOVAMTZBW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.92, ALogP 6.03, HBA 6, HBD 1, PSA 66.6, QED 0.41
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4cccc(CC(N)=O)c4)csc23)cc(OC)c1OC
InChIKey: WCYVOGJWWJYWQK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.53, ALogP 4.27, HBA 7, HBD 2, PSA 109.69, QED 0.44
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4ccc(C(C)=O)cc4)csc23)cc(OC)c1OC
InChIKey: LMNFJUCPNXRSEZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.52, ALogP 5.44, HBA 7, HBD 1, PSA 83.67, QED 0.41
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4cccnc4)csc23)cc(OC)c1OC
InChIKey: UQHIIMRCULEXNT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.47, ALogP 4.63, HBA 7, HBD 1, PSA 79.49, QED 0.53
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4ccc(S(C)(=O)=O)cc4)csc23)cc(OC)c1OC
InChIKey: OYKMTHZXLTUMTF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 470.57, ALogP 4.64, HBA 8, HBD 1, PSA 100.74, QED 0.44
Compound (SMILES): COc1cc(-c2cnc(N)c3c(-c4cccc(Cl)c4Cl)csc23)cc(OC)c1OC
InChIKey: SFNNXGKTALQGOX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.37, ALogP 6.55, HBA 6, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): Nc1nccc2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: FOYPIBQICZCRBP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 278.74, ALogP 4.34, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Nc1ncc(Br)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: DDMVVUOZEZSZKY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.63, ALogP 5.1, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): NC(=O)Cc1cccc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)c1
InChIKey: ZZIVBYYMVGFJPZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.89, ALogP 5.03, HBA 4, HBD 2, PSA 82, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: KCNVTGLNNQQIHH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.83, ALogP 5.4, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)c1
InChIKey: NXQBRUJRHTXZMO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.93, ALogP 5.41, HBA 5, HBD 1, PSA 73.05, QED 0.47
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccccc2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: FCCZSKATTXDLOB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.46, ALogP 7.55, HBA 4, HBD 3, PSA 93.18, QED 0.22
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CXUVPVMNMZKERT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.9, ALogP 8.2, HBA 4, HBD 3, PSA 93.18, QED 0.2
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 by scintillation proximity method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: ODLGMSQBFONGNG-JVZYCSMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.23, ALogP -1.93, HBA 9, HBD 4, PSA 179.59, QED 0.28
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccccc3)c12
InChIKey: LCTUWAMLXQDUMB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.25, HBA 4, HBD 1, PSA 56.21, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(C3CCC3)n3ccnc(N)c23)c1
InChIKey: UEOBLQMGFDPTRG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 3.25, HBA 5, HBD 1, PSA 65.44, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1
InChIKey: IETGUKNWUOXYSO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 3.25, HBA 5, HBD 1, PSA 65.44, QED 0.8
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CUUVDXRUAQXJBV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.46, ALogP 4.83, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(OCc4ccccc4)cc3)c12
InChIKey: FZBSVSXLQWQDCA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.46, ALogP 4.83, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(O)c3)c12
InChIKey: FYHLIVYLLJCASJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 2, PSA 76.44, QED 0.76
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(O)cc3)c12
InChIKey: IFFYEOFEALNSHP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 2, PSA 76.44, QED 0.76
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: XHSJLIVIOWHYQO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.43, ALogP 5.04, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1OCc1ccccc1
InChIKey: IWKFGMPFJZNVAZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 400.48, ALogP 4.83, HBA 6, HBD 1, PSA 74.67, QED 0.5
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccccc1
InChIKey: XJHWSJMWAMLTTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit by whole-cell patch clamp method
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.61, ALogP 5, HBA 6, HBD 0, PSA 48.38, QED 0.4
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(O)c(OCc4ccccc4)c3)c12
InChIKey: ATVMHDNPWFPPTE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.46, ALogP 4.53, HBA 6, HBD 2, PSA 85.67, QED 0.53
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccccc1
InChIKey: SXIATEZTQQHWRD-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.48, ALogP 3.79, HBA 4, HBD 1, PSA 74.87, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OC4CCCC4)c3)c12
InChIKey: WWJGJSUCEUBRKD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.45, ALogP 4.57, HBA 5, HBD 1, PSA 65.44, QED 0.75
Compound (SMILES): Cc1cccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)c1
InChIKey: TXDZREWVVHXUGK-AJTFRIOCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.51, ALogP 4.09, HBA 4, HBD 1, PSA 74.87, QED 0.48
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OC4CCCCC4)c3)c12
InChIKey: FIRYAPBXIANMDQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.48, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.71
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCC4CC4)c3)c12
InChIKey: KURHPQXMOMJQAI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.42, ALogP 4.03, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): COc1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1
InChIKey: JRXWLWNUSHLDTI-AJTFRIOCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.51, ALogP 3.79, HBA 5, HBD 1, PSA 84.1, QED 0.48
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCC4CCCCC4)c3)c12
InChIKey: WIMSCQOCOROEJR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.5, ALogP 5.21, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccc(Cl)c1
InChIKey: GZIVRZHZEBIZEH-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.93, ALogP 4.44, HBA 4, HBD 1, PSA 74.87, QED 0.46
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccsc1
InChIKey: LHJVIQIVAXAGPV-NTKDMRAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.51, ALogP 3.85, HBA 5, HBD 1, PSA 74.87, QED 0.5
Compound (SMILES): CCCCc1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1
InChIKey: PHGUIGHTMAHCOX-FYBSXPHGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.59, ALogP 5.13, HBA 4, HBD 1, PSA 74.87, QED 0.41
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc(Cl)cc1
InChIKey: JHFUGOAQHVPVIJ-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 485.93, ALogP 4.44, HBA 4, HBD 1, PSA 74.87, QED 0.46
Compound (SMILES): COCCOc1cccc(-c2nc(C3CCC3)n3ccnc(N)c23)c1
InChIKey: NTGRIBPEONCJQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 3.27, HBA 6, HBD 1, PSA 74.67, QED 0.7
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccnc1
InChIKey: MWIOKWGKDZZPQQ-CJFMBICVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.47, ALogP 3.18, HBA 5, HBD 1, PSA 87.76, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCCO)c3)c12
InChIKey: ZXOVPUFFSLYJOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.62, HBA 6, HBD 2, PSA 85.67, QED 0.75
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCCn4ccnc4)c3)c12
InChIKey: TWZBZUQMTPTOIH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.52, HBA 7, HBD 1, PSA 83.26, QED 0.56
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCCN4CCCC4)c3)c12
InChIKey: INGQDBLGDSCQDU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.72, HBA 6, HBD 1, PSA 68.68, QED 0.71
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccn4)c3)c12
InChIKey: MZSPZYSBRZLYMP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.44, ALogP 4.22, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc(C(F)(F)F)cc1
InChIKey: DQIYHHVHMAJGBK-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.48, ALogP 4.8, HBA 4, HBD 1, PSA 74.87, QED 0.41
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccnc4)c3)c12
InChIKey: MLJXXDJQBSNERF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.22, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccs1
InChIKey: JNAYGFPOABOCFI-HOYKHHGWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.51, ALogP 3.85, HBA 5, HBD 1, PSA 74.87, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4F)c3)c12
InChIKey: RWFCICUMOBGFIY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.45, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.52
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cncnc1
InChIKey: VIUHMRWOMVEQHI-NTKDMRAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.46, ALogP 2.58, HBA 6, HBD 1, PSA 100.65, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(F)c4)c3)c12
InChIKey: SMZBUZUEMQBBFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.45, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.52
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(F)cc4)c3)c12
InChIKey: JZDVBZKWDYAEIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.45, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.52
Compound (SMILES): CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: QURQPBWFWDKVCC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 455.52, ALogP 4.18, HBA 8, HBD 1, PSA 103.51, QED 0.35
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc([N+](=O)[O-])cc1
InChIKey: PFSFJMUEPQBTPQ-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by HTRF
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 496.48, ALogP 3.69, HBA 6, HBD 1, PSA 118.01, QED 0.34
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4Cl)c3)c12
InChIKey: SRZHVZJQTPZOLZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.9, ALogP 5.48, HBA 5, HBD 1, PSA 65.44, QED 0.48
Compound (SMILES): CCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: FDFGUMJFQZVBLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.79, HBA 8, HBD 1, PSA 103.51, QED 0.39
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(Cl)c4)c3)c12
InChIKey: PLOFHUNQABGGKX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.9, ALogP 5.48, HBA 5, HBD 1, PSA 65.44, QED 0.48
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(Cl)cc4)c3)c12
InChIKey: NBULNDKUWJZCDR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.9, ALogP 5.48, HBA 5, HBD 1, PSA 65.44, QED 0.48
Compound (SMILES): CCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: ADNLDCNKXXQYRA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.47, ALogP 3.4, HBA 8, HBD 1, PSA 103.51, QED 0.42
Compound (SMILES): COC(=O)c1cccc2nc(C)n(Cc3ccc(-n4cccc4-c4nnn[nH]4)cc3)c12
InChIKey: KASJRFUTBKONGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.44, ALogP 3.15, HBA 8, HBD 1, PSA 103.51, QED 0.44
Compound (SMILES): CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: OGSXDXRVJQCSNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.55, ALogP 4.57, HBA 8, HBD 1, PSA 103.51, QED 0.32
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccc(-c2ccccc2)cc1
InChIKey: JFAIZDYDSIRWGI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit by whole-cell patch clamp method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 524.71, ALogP 6.66, HBA 6, HBD 0, PSA 48.38, QED 0.22
Compound (SMILES): CCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: XFSBKAIGEYIFPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.52, ALogP 4.18, HBA 8, HBD 1, PSA 103.51, QED 0.35
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4OC(F)F)c3)c12
InChIKey: SYXCOPRMXTYKNO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.46, ALogP 5.43, HBA 6, HBD 1, PSA 74.67, QED 0.42
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(OC(F)F)c4)c3)c12
InChIKey: ZIWHWZGPSKMTAF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.46, ALogP 5.43, HBA 6, HBD 1, PSA 74.67, QED 0.42
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: ACUBPBCHAVPOHH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 441.5, ALogP 4.1, HBA 7, HBD 2, PSA 114.51, QED 0.37
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(OC(F)F)cc4)c3)c12
InChIKey: NFJDCYPBDMRCQR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.46, ALogP 5.43, HBA 6, HBD 1, PSA 74.67, QED 0.42
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: VRQIVAUMJYFNSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.47, ALogP 3.71, HBA 7, HBD 2, PSA 114.51, QED 0.41
Compound (SMILES): N#Cc1ccccc1COc1cccc(-c2nc(C3CCC3)n3ccnc(N)c23)c1
InChIKey: NPWADYLCOJUKDY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.7, HBA 6, HBD 1, PSA 89.23, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)cc1
InChIKey: BBTKMIDPWNFOMU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.7, HBA 6, HBD 1, PSA 89.23, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(F)c4F)c3)c12
InChIKey: YZOUDBMWUSPZRH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: LAWQVFOUDYBHOB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.47, ALogP 4.61, HBA 5, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(F)c(F)c4)c3)c12
InChIKey: FIBLFKBOXDHFCC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cc(F)ccc4F)c3)c12
InChIKey: WPVRZSPSPWTNPZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4c(F)cccc4F)c3)c12
InChIKey: YBDFEMULOWJQEV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cc(F)cc(F)c4)c3)c12
InChIKey: JMHWRLWGKQRAPO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: KQXYLZOGVVHRFX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 439.35, ALogP 6.13, HBA 5, HBD 1, PSA 65.44, QED 0.41
Compound (SMILES): CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIKey: DKHAGFIMNLTLHC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit by whole-cell patch clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 523.73, ALogP 6.14, HBA 5, HBD 1, PSA 51.18, QED 0.31
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4c(F)cccc4Cl)c3)c12
InChIKey: WIJLBHQUIQDPKH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.89, ALogP 5.62, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: ZROMIQFLNUUQEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.44, ALogP 4.22, HBA 5, HBD 2, PSA 97.35, QED 0.48
Compound (SMILES): CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: JSRRACYCGMXWCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.41, ALogP 3.83, HBA 5, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: SXLKSZQOUGOJGV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit by whole-cell patch clamp method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.82, ALogP 7.81, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: YPWNUJLWQPHPNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin-2 from bovine adrenal cortex AT1 receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.38, ALogP 3.58, HBA 5, HBD 2, PSA 97.35, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: GLQKOPFSKTXMBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.57, ALogP 5.22, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): NC(=O)Cc1cccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)c1
InChIKey: MGQCHISHULEWBO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.85, HBA 6, HBD 2, PSA 108.53, QED 0.47
Compound (SMILES): Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SHAFCOFWNARKDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.6, ALogP 5.53, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TWCLCEJEWNFRIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C#Cc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: ZNVBHGZWKBGMOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QQWLHACUUDXPDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)c1
InChIKey: LRDATYQQOZBUTB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 4.78, HBA 6, HBD 2, PSA 94.54, QED 0.46
Compound (SMILES): Nc1nccn2cnc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: LNURNWUIHUJRIC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.56, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): Clc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VXDYSIRIWFJKDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Nc1nccn2c(C3CCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: XCLJAPIKPRMICA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.48, ALogP 5.22, HBA 5, HBD 1, PSA 65.44, QED 0.51
Compound (SMILES): Nc1nccn2c(C3CCCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: SPRYBFPMGULXCZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.51, ALogP 5.61, HBA 5, HBD 1, PSA 65.44, QED 0.47
Compound (SMILES): Nc1nccn2c(C3CCCCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: PVUWNXVKLDUDMH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.54, ALogP 6, HBA 5, HBD 1, PSA 65.44, QED 0.41
Compound (SMILES): Clc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: RUXYPQKVSNTODL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Nc1nccn2c(-c3ccccc3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CWXFPYONZGAXFV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.46, ALogP 5.22, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): Nc1nccn2c(-c3cccc4ccccc34)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: BHIUDAWFZCVDLW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 6.38, HBA 5, HBD 1, PSA 65.44, QED 0.34
Compound (SMILES): Nc1nccn2c(-c3ccc4ccccc4c3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: PPRXYJLQRQCZFV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 6.38, HBA 5, HBD 1, PSA 65.44, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1CCCCC1)CC2
InChIKey: QHWSFZBBZXHNKX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.47, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2
InChIKey: CETJXLHSMTXXPG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Fc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: YLNCHDUZZUUTSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.56, ALogP 5.36, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2
InChIKey: PJAYESDXFUNVMS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccncc1)CC2
InChIKey: GONMHEHEZZKZKL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: OJZBNIZQGHEHOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.58, ALogP 5.1, HBA 4, HBD 0, PSA 39.5, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccsc1)CC2
InChIKey: IWTNZBURNLPQET-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.45, ALogP 2.68, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1Cl)CC2
InChIKey: ZZGMDVZBHCTYDZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.87, ALogP 3.27, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: IEAJIOYCAZAKHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.57, ALogP 5.13, HBA 5, HBD 0, PSA 58.85, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TXSBAVHEFNFOJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: KEDOVCNKPNVSAY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.86