lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: JZBVIDIUYCIRLX-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 576.09, ALogP 6.59, HBA 5, HBD 1, PSA 88.18, QED 0.28
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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.65, ALogP 4.75, HBA 6, HBD 2, PSA 75.3, QED 0.55
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 = 22 nM (pChEMBL 7.659999847412109)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.36, ALogP 4.13, HBA 4, HBD 4, PSA 108.72, QED 0.43
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 374.4, ALogP 3.86, HBA 5, HBD 4, PSA 117.95, QED 0.43
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1C
InChIKey: IHBJHLUWGRKAPP-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 = 26 nM (pChEMBL 7.579999923706055)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA 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): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: VGUGGBCMZNBMLT-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.78, ALogP 3.26, HBA 3, HBD 2, PSA 64.35, QED 0.89
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 565.74, ALogP 6.25, HBA 7, HBD 3, PSA 90.38, QED 0.22
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNC1
InChIKey: JRLQHFJOFRKAKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
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 in presence of plasma
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
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(Cc2cccc(F)c2)C1
InChIKey: TWWDDBWWIJXNSA-XVLIYFGKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
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 in presence of plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 681.74, ALogP 5.63, HBA 10, HBD 0, PSA 125.1, QED 0.16
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-SFHVURJKSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
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 = 155 nM (pChEMBL 6.809999942779541)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 433.46, ALogP 2.71, HBA 6, HBD 3, PSA 117.62, QED 0.41
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.38, ALogP 4.87, HBA 4, HBD 4, PSA 108.72, QED 0.38
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: YZHPFFVLNPTVQU-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 = 17 nM (pChEMBL 7.769999980926514)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
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: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 1 nM (pChEMBL 9)
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 cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
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 sucrose hydrolyzing activity of rat intestinal alpha glucosidase
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 125.13, ALogP 0.68, HBA 3, HBD 3, PSA 66.48, QED 0.35
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 581.64, ALogP 3.49, 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(-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 in presence of plasma
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 in presence of plasma
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 maltase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 maltase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 167.16, ALogP 0.88, HBA 4, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: RHKOFLSVENLYDP-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 = 69 nM (pChEMBL 7.159999847412109)
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 = 48 nM (pChEMBL 7.320000171661377)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 565 nM (pChEMBL 6.25)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
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: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 in presence of plasma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.63, ALogP 2.19, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: KYPLTYNYSYVGGA-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 = 500 nM (pChEMBL 6.300000190734863)
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 assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 1000 nM (pChEMBL 6)
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 assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 559 nM (pChEMBL 6.25)
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 assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
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 VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
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: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
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 cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479.57, ALogP 5.12, HBA 5, HBD 1, PSA 44.81, QED 0.56
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 in presence of plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 629.7, ALogP 6.4, HBA 7, HBD 0, PSA 90.73, QED 0.17
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2cnc(-c3ccccc3)c2)cc1
InChIKey: OIYLDDUFUIEIGU-AREMUKBSSA-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 in presence of plasma
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.77, ALogP 5.83, HBA 8, HBD 0, PSA 99.32, QED 0.17
Compound (SMILES): CCOCCCN1C[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: HMAQOZURTYPAJX-NAWJDLSISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 559.65, ALogP 2.58, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(Cl)s3)c2n1
InChIKey: HVGRDFGKUZFICE-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.84, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(Br)s3)c2n1
InChIKey: AYRIOCYNODBNFY-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.29, ALogP 4.17, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC1CCCCC1
InChIKey: YBCLWSRJAKSWNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 458.65, ALogP 5.39, HBA 2, HBD 2, PSA 72.41, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nccc4[nH]nc(N)c34)cc2)c1
InChIKey: QGQLLWVFLMETJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: HCBPLVRDBFSYDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 412.38, ALogP 4.87, HBA 4, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): O=C1C(S(=O)(=O)c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)CCCCN1O
InChIKey: RYSSHJFPQIVXNL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.44, ALogP 2.91, HBA 5, HBD 2, PSA 103.36, QED 0.65
Compound (SMILES): O=C1C(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCCCN1O
InChIKey: JIQWJAWERNKCFL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 445.42, ALogP 3.92, HBA 6, HBD 1, PSA 93.14, QED 0.7
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: LDPRCWPXDFHEJU-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)cc1Cl
InChIKey: BRMWMWORGPTOCB-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 279.74, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccccc1CN(C)C
InChIKey: XIINYKRQARUYJK-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.78, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1OC
InChIKey: GLZVSWBABDDJJM-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 277.75, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1F
InChIKey: FCZCOULCVQEFCA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 279.74, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: ITFWHVWTUPHVKE-LJFZDNNRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 495.6, ALogP 3.5, HBA 7, HBD 3, PSA 108.2, QED 0.44
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1
InChIKey: YTOIIZAJOYVDMZ-WLENULPWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 560.47, ALogP 3.95, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): CC(C)CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: OMQYIOYBFXVVIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 333.91, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.78
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CC2CC2)CC1
InChIKey: REHHUDOBBSGSPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.86, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: DOFZOAMBMNJKJI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.9, ALogP 4.31, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1
InChIKey: NLHDACBKUHRZEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CCCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: VPRYXFZYUOZSQO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.88, ALogP 3.91, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
InChIKey: XTALQXXENKAGEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
InChIKey: UWCGILLDYHOPEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
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(CC2CC2)C1
InChIKey: AVZGOZFFWXGHQU-SZWLPIDJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.61, ALogP 2.56, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: UVXYFBGDWOMUIQ-JOCHJYFZSA-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 in presence of plasma
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 631.69, ALogP 6.66, HBA 6, HBD 0, PSA 81.5, QED 0.16
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ZFCOKVZINIOAKB-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 in presence of plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 645.72, ALogP 7.05, HBA 6, HBD 0, PSA 81.5, QED 0.15
Compound (SMILES): CCCCCCN1C[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: IKODLZLZNMQHGK-PWOSISDISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 557.68, ALogP 3.73, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCCC(CCC)N1C[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: OKPGXAGXHSHEHL-XVLIYFGKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 571.71, ALogP 4.12, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C
InChIKey: QPPYSOHWFOUKPX-INIZCTEOSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.95, ALogP 4.86, HBA 7, HBD 1, PSA 89.47, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: QCTACFWJSRSNOJ-OAHLLOKOSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.93, ALogP 4.51, HBA 7, HBD 2, PSA 98.26, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 369.26, ALogP 3.86, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C
InChIKey: QPPYSOHWFOUKPX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.95, ALogP 4.86, HBA 7, HBD 1, PSA 89.47, QED 0.39
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2nc(C)ccc2c1
InChIKey: SAPWBNJQBATSRN-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.44, ALogP 3.24, HBA 5, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1cccs1
InChIKey: CPSRVVXBTZFZPM-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.37, ALogP 3.1, HBA 4, HBD 1, PSA 59.06, QED 0.81