lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1
InChIKey: HZACYYQCKLSFDB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.65, ALogP 4.75, HBA 6, HBD 2, PSA 75.3, QED 0.55
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)CC1
InChIKey: MHMZJEYRSGRQHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](N(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LSEJNPTVWWYHHK-NGYIFUPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-RBDMOPTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-PIPMEXSNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: HVCRUBIPZYUNIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 350.41, ALogP 3.91, HBA 5, HBD 4, PSA 108.72, QED 0.45
Compound (SMILES): NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: FJIMRIOSHHZOSF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 3.42, HBA 2, HBD 2, PSA 86.4, QED 0.63
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIKey: MTKFUVIQMSFJNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.36, ALogP 4.13, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccccc2O)N1c1ccc(F)cc1
InChIKey: GWXQKSOMHYPUFN-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.44, ALogP 4.59, HBA 4, HBD 2, PSA 70, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: YOAMEACSHDRMDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 374.4, ALogP 3.86, HBA 5, HBD 4, PSA 117.95, QED 0.43
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H]([C@H](O)CCc4ccccc4)OC(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IEHWNYDAKIVSIB-FLMUXLQZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.57, ALogP 2.16, HBA 9, HBD 5, PSA 166.22, QED 0.25
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2cccc(O)c2)N1c1ccc(F)cc1
InChIKey: GMRMLYLKWULHDF-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.44, ALogP 4.59, HBA 4, HBD 2, PSA 70, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1C
InChIKey: IHBJHLUWGRKAPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.8, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1C
InChIKey: PCZHCTVLCPQAAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.83, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cccc(Cl)c5n4)CC3)CC1CCC2
InChIKey: LTLQBTWXVNYQCH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439, ALogP 4.86, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: VGUGGBCMZNBMLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.78, ALogP 3.26, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5c(C(F)(F)F)cc(C(F)(F)F)nc5n4)CC3)CC1CCC2
InChIKey: GREWVJFPIREUTB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.54, ALogP 5.64, HBA 5, HBD 1, PSA 61.36, QED 0.4
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4cnc5ccccc5n4)CC3)CC1CCC2
InChIKey: CQKPQGPFKZFFHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.55, ALogP 3.61, HBA 5, HBD 1, PSA 61.36, QED 0.79
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nccs2)cc(-c2nccs2)c1
InChIKey: KDBCNKHHBUKNRH-BNIKKZEQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 565.74, ALogP 6.25, HBA 7, HBD 3, PSA 90.38, QED 0.22
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1
InChIKey: YCLTVFQQHWLXJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.62, ALogP 3.66, HBA 9, HBD 3, PSA 119.79, QED 0.37
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNC1
InChIKey: JRLQHFJOFRKAKS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.75, ALogP 2.01, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCCNCC1
InChIKey: LBTJXQYJLDJPIH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.8, ALogP 2.79, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
InChIKey: VPPVMKGWSISMAW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1CN(c1ccccc1)C1CCNCC1
InChIKey: RWCCKHBTGXKDKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.84, ALogP 3.97, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
InChIKey: RDOMXRLTFIMTTK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2nnc(C3CC3)n2)cc1
InChIKey: HUNZWXMHVVITJP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.71, ALogP 3.83, HBA 10, HBD 0, PSA 125.1, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIKey: GVKAPLGJCSIXNQ-XVLIYFGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 631.64, ALogP 4.37, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2cccc(F)c2)C1
InChIKey: TWWDDBWWIJXNSA-XVLIYFGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 581.64, ALogP 3.49, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): Cc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]3C[C@@H](OCc4ccccc4)CN3)CC2=O)c1
InChIKey: SHYZDIAEEXDRKD-RYUYIOONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 577.67, ALogP 3.66, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: QQZIGCRWGHBKRK-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 681.74, ALogP 5.63, HBA 10, HBD 0, PSA 125.1, QED 0.16
Compound (SMILES): CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)OCc2ccccc2)c1
InChIKey: UGLMGVIECOIIOJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 588.08, ALogP 4.74, HBA 7, HBD 2, PSA 131.11, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WWWXJGRJDHCVKW-CFVZHAFKSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.08
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIKey: GFXYKJYSUULFGY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.08, ALogP 4.69, HBA 7, HBD 1, PSA 122.32, QED 0.32
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MVVUJPWQKLPZEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.63, ALogP 4.74, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QZMMDSUYRAUHCK-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 433.46, ALogP 2.71, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: BLBMBKATZISMKR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.43, ALogP 2.19, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: BEEFOSWSKBSHCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.82, ALogP 4.5, HBA 4, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LYHXSDWIWVVZPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.38, ALogP 4.87, HBA 4, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: YQDYAZHYJJTLPO-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.44, ALogP 4.59, HBA 4, HBD 2, PSA 70, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)cc1
InChIKey: PXYBCAFIJPPBEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): O=C1O[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: ZCKYRVBQTPFVQC-YTFSRNRJSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 425.43, ALogP 5.25, HBA 4, HBD 2, PSA 70, QED 0.57
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: YZHPFFVLNPTVQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.32, ALogP 4.05, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: RFJRYJRDVNGNCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.25, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: GGDZOYZQDNYTKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: HEBFKAQNVHADTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: APWBVHFSBGGAAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(N(C)c4nc5ccccc5s4)CC3)CC1CCC2
InChIKey: UPCCYIWXWGMCSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.61, ALogP 4.3, HBA 5, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5ccccc5n4)CC3)CC1CCC2
InChIKey: DQQJTBKQLYIUIZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 404.56, ALogP 4.21, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nccn2C)c1
InChIKey: FLHWJOBAIDQWDE-FZOAFFARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.6, ALogP 4.4, HBA 5, HBD 3, PSA 82.42, QED 0.45
Compound (SMILES): N#Cc1ccc(Cl)cc1CN(C1CCCC1)C1CCNCC1
InChIKey: ZURLVGKMZAEGAR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.86, ALogP 3.71, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: NNAPHEQBUZXQQK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1CN(CC1CC1)C1CCNCC1
InChIKey: SZGPIMTWJRXOAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.84, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CS[S+](C)[O-]
InChIKey: RRGUMJYEQDVBFP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 110.2, ALogP 0.64, HBA 2, HBD 0, PSA 23.06, QED 0.37
Compound (SMILES): Nc1c(O)cccc1O
InChIKey: JEPCLNGRAIMPQV-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 125.13, ALogP 0.68, HBA 3, HBD 3, PSA 66.48, QED 0.35
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: QYKYACJJBYHVHC-HFXSEVENSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 681.9, ALogP 2.94, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: CLBLFWQOCBECKU-HFXSEVENSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 695.93, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1
InChIKey: OECJCYNBTSNVFN-XVLIYFGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 581.64, ALogP 3.49, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: LHJBSUUDUWKCBX-XVLIYFGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 598.09, ALogP 4, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: DUCLKYYRHAHBQJ-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 613.74, ALogP 4.62, HBA 10, HBD 0, PSA 125.1, QED 0.19
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
InChIKey: CJAVNTLIYFPTSB-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.73, ALogP 4.76, HBA 10, HBD 0, PSA 125.1, QED 0.18
Compound (SMILES): Nc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: OBLILGZHQIPPOD-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 269.26, ALogP 2.45, HBA 5, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): CC(=O)c1ccc(O)c(N)c1O
InChIKey: KPDYLYIPGFUWIA-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 167.16, ALogP 0.88, HBA 4, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIKey: IHVDJJHSTCLMHE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 515.03, ALogP 5.06, HBA 5, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: RHKOFLSVENLYDP-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 2, PSA 109.7, QED 0.36
Compound (SMILES): COCCN(C)C(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12
InChIKey: SNIBNOLMGURVKM-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.59, ALogP 5.05, HBA 8, HBD 1, PSA 98.7, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: RHKOFLSVENLYDP-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 2, PSA 109.7, QED 0.36
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIKey: LHOVFJRBCVNIQC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCc1cccc(N)c1
InChIKey: FBFLBMMXZWTOMN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 481.64, ALogP 4.84, HBA 3, HBD 3, PSA 98.43, QED 0.27
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCc1ccsc1
InChIKey: OKCOMIFVBSEZJL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.69, ALogP 5.36, HBA 3, HBD 2, PSA 72.41, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3nccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: IKVHXRUWPCZXMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(N)c23)cc1
InChIKey: NXYRUIDMZGFWFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: KGUZGIVOTPTLDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UYICFVSQIQCCIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.38, ALogP 3.85, HBA 4, HBD 4, PSA 108.72, QED 0.45
Compound (SMILES): O=C1[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)NCCCN1O
InChIKey: ISONEAYXNYSTJQ-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.43, ALogP 1.83, HBA 6, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1OC
InChIKey: VXYNDBOWMKXSIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1OC
InChIKey: FUFMKPBBSWMURG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.8, ALogP 3.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1OC
InChIKey: KGLPNVVDPAVWHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.76, ALogP 3.73, HBA 4, HBD 1, PSA 54.28, QED 0.91
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: MRKMZVYMRPCVIP-ZLIGTFTASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 531.64, ALogP 4.37, HBA 7, HBD 3, PSA 100.24, QED 0.3
Compound (SMILES): CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: AGMDTTZXAPEAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 291.83, ALogP 3.17, HBA 3, HBD 1, PSA 39.06, QED 0.93
Compound (SMILES): CC(C)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: VCIAJXLBWJRPBT-BNIKKZEQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.66, ALogP 4.31, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): CCCOCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: GECHFZJHIDABEZ-NAWJDLSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 559.65, ALogP 2.58, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIKey: AMAMHDYGHUPWNL-BLEPWVTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 563.65, ALogP 3.35, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: VOMDFYVKVZNVQW-RUZDIDTESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 612.76, ALogP 5.22, HBA 9, HBD 0, PSA 112.21, QED 0.18
Compound (SMILES): CCOCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: SGFGBINKHKVLNN-SZWLPIDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.63, ALogP 2.19, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: RLMHSDDQSKRMLW-HFXSEVENSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 679.88, ALogP 2.69, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): C=C(C)CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: FWAAPDQGDMQHAA-HFXSEVENSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 679.88, ALogP 2.86, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): COc1cc(Nc2ncnc3cccc(O[C@H](C)C(=O)N4CCOCC4)c23)ccc1Oc1ccc(C)nc1
InChIKey: WZACCHHDKDZYQO-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.57, ALogP 4.5, HBA 9, HBD 1, PSA 107.93, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)NCCO)c34)cc2C)cn1
InChIKey: GOIYYHUARAVZLL-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.53, ALogP 4.05, HBA 8, HBD 3, PSA 118.49, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N5CCOCC5)c34)cc2Cl)cn1
InChIKey: CTFGDXFXTZFJLD-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.99, ALogP 5.15, HBA 8, HBD 1, PSA 98.7, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: KYPLTYNYSYVGGA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.35, ALogP 3.32, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(C(F)(F)F)ccc21
InChIKey: CELCJNIQYYQLHB-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.32, ALogP 4.03, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): COc1cc2cccnc2c2c1-c1cc(C)ccc1S(=O)(=O)N2
InChIKey: KFNFTEFDWACPKT-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCc1cccs1
InChIKey: VWSHNSNFWXAUPS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 486.69, ALogP 5.36, HBA 3, HBD 2, PSA 72.41, QED 0.35
Compound (SMILES): COc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: SLHPCVSVVGUJGP-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.35, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1nnc(CN/C(N)=N\C(=O)Cn2c(-c3ccccc3)ccc2C23CC4CC(CC(C4)C2)C3)o1
InChIKey: GXGXFCURQIPRDS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.59, ALogP 3.95, HBA 5, HBD 2, PSA 111.33, QED 0.42
Compound (SMILES): Cc1csc(CN/C(N)=N\C(=O)Cn2c(-c3ccccc3)ccc2C23CC4CC(CC(C4)C2)C3)n1
InChIKey: SNMJDCLMHPLDAA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 487.67, ALogP 5.02, HBA 4, HBD 2, PSA 85.3, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3nccc4[nH]nc(N)c34)cc2)c1
InChIKey: BPYQHIKNAWZNRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.43, ALogP 4.47, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3CCCCCN(O)C3=O)cc2)cc1
InChIKey: DPCOBXCUZAXERT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.47, ALogP 3.42, HBA 6, HBD 1, PSA 93.14, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)C3CCCCN(O)C3=O)cc2)cc1
InChIKey: NUHXWSDHKIQRIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 2.91, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1F
InChIKey: BGXIKTHXOUZBOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(OC)cc1Cl
InChIKey: JHJNQSMDFYVXBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.75, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1C
InChIKey: SXCVOEWVYRDQSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.75, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccccc1Oc1ccc(F)cc1Cl
InChIKey: PBERLNCGGCSXEK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: HRZQKGGVQGIRFQ-DHTSOJEISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.63, ALogP 3.75, HBA 7, HBD 3, PSA 108.2, QED 0.41
Compound (SMILES): CCCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: WRBDGYLHIMXOBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.85, ALogP 3.57, HBA 3, HBD 1, PSA 39.06, QED 0.87
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
InChIKey: MMGXDAVKLOGDHY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.92, ALogP 4.35, HBA 3, HBD 0, PSA 30.27, QED 0.76
Compound (SMILES): CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: CIWWULWAOHGVIO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.8, ALogP 2.79, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: BMVXFNWVJGLCMQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.83, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F
InChIKey: WRACQGSYQITGPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIKey: PUCXAAZLYORUSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 479.57, ALogP 5.12, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: DVTGRUNPALAJMO-SZWLPIDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 545.63, ALogP 2.19, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: AIFWQRPYGQNPEW-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.7, ALogP 6.4, HBA 7, HBD 0, PSA 90.73, QED 0.17