lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: LOQGRIZFMIRFTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.35, ALogP 0.93, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WXLNVAHDEMUAMA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 285.32, ALogP 0.53, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2cc(F)ccc2O)N1c1cccc(F)c1
InChIKey: XBKUWUYFYXGJCH-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 425.43, ALogP 4.73, HBA 4, HBD 2, PSA 70, QED 0.6
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2cccc(F)c2O)N1c1cccc(F)c1
InChIKey: WOTQTFACCNWFLS-MQSCRBSSSA-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 425.43, ALogP 4.73, HBA 4, HBD 2, PSA 70, QED 0.6
Compound (SMILES): COc1noc2c(C)cc(/C(=C/CCc3nnc(C)o3)c3cccc(C#N)c3)cc12
InChIKey: AHSUAILGPAEYMM-UFWORHAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 400.44, ALogP 4.77, HBA 7, HBD 0, PSA 97.97, QED 0.46
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](Nc3ccc5ccc(OC(C)C)cc5n3)C4)CC1CCC2
InChIKey: RDSDMTJZGWJHEU-UHYNTXCVSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.68, ALogP 5.53, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](Nc3ccc5ccc(C(F)(F)F)cc5n3)C4)CC1CCC2
InChIKey: QTEMLVHPEDCURC-XFCYHYGDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.59, ALogP 5.76, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIKey: OEDHNLUZBVOQIJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.69, ALogP 4.69, HBA 9, HBD 3, PSA 119.79, QED 0.29
Compound (SMILES): O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1
InChIKey: OXSWMBUZNQIMML-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.59, ALogP 3.32, HBA 9, HBD 4, PSA 128.58, QED 0.33
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: IQUQYZRIYXKKDB-KNQAVFIVSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.63, ALogP 4.43, HBA 6, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): CCN(CC)C1CN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIKey: OHKSKDCPQZPOIP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.67, ALogP 4.44, HBA 9, HBD 3, PSA 119.79, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SPDRJYHRLHGQBR-CTNGQTDRSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.6, ALogP 4.18, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CLXQASNQVOBRFA-NRFANRHFSA-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 479.6, ALogP 4.04, HBA 6, HBD 2, PSA 87.97, QED 0.45
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ANDYBNKRXGVQGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LUJLISGGFLGFKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CCC)C1=O
InChIKey: JZNBSMOUXMVJJI-IVPISEAZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 571.71, ALogP 3.98, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC(C)C)C1=O
InChIKey: SQTISKBGLRIMMR-ISYGQMQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.74, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](Cc2ccccc2)C1=O
InChIKey: SQPZARAMVNZQOD-GIUJWDCDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 619.75, ALogP 4.42, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C(C)(C)C)cn1-c1ccc(C#N)cc1
InChIKey: BAMOBWKTFZNYDW-LJQANCHMSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.66, ALogP 5.77, HBA 6, HBD 0, PSA 96.06, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: WBAVCSKSECVPEQ-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 543.29, ALogP 5.83, HBA 3, HBD 2, PSA 67.43, QED 0.41
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](Cc1ccccc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BZRSCVUFIPIRPX-PSLNVXBQSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 866.14, ALogP 2.58, HBA 9, HBD 7, PSA 229.13, QED 0.09
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(F)cccc3F)CC2)CC1
InChIKey: GRLCSEWTOACLTP-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYFJDPJIGCMKKI-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 504.59, ALogP 3.23, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SVLPSGKSYVCBRQ-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.56, ALogP 2.84, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCC(=O)O)cc1
InChIKey: SNKKIRHQIJPOAM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.97, ALogP 4.17, HBA 4, HBD 3, PSA 118.94, QED 0.29
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCC(N)=O)cc1
InChIKey: KJOSSSCOHUKPCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 481.98, ALogP 3.57, HBA 4, HBD 3, PSA 124.73, QED 0.3
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: KDFQAERRZQLBCW-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 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCC(=O)O)cc1
InChIKey: UBFOLAWIDLJDQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497, ALogP 4.56, HBA 4, HBD 3, PSA 118.94, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(F)cc2O)N1c1cccc(F)c1
InChIKey: ADWUPXKDZAKHKM-YMPZKCBVSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.43, ALogP 4.73, HBA 4, HBD 2, PSA 70, QED 0.6
Compound (SMILES): COc1cccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c1O
InChIKey: WXWRNUKPILJYGJ-KIFXHHALSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.47, ALogP 4.6, HBA 5, HBD 2, PSA 79.23, QED 0.56
Compound (SMILES): COc1ccc(O)c([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c1
InChIKey: KHGWVOLFCHOGJL-WXFUMESZSA-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 437.47, ALogP 4.6, HBA 5, HBD 2, PSA 79.23, QED 0.56
Compound (SMILES): COc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIKey: UXQMFRPZBSMNLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 526.68, ALogP 4.92, HBA 10, HBD 0, PSA 96.2, QED 0.39
Compound (SMILES): Cc1nnc(CC/C=C(/c2cccc(C#N)c2)c2cc(C)c3on(C)c(=O)c3c2)o1
InChIKey: VRWKWRHSGYCFFP-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 4.07, HBA 7, HBD 0, PSA 97.85, QED 0.5
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](Nc3ccc5cc(C(F)(F)F)ccc5n3)C4)CC1CCC2
InChIKey: FLJXSKXWEFTDQL-XFCYHYGDSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.59, ALogP 5.76, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](Nc3ccc5cc(OC(F)(F)F)ccc5n3)C4)CC1CCC2
InChIKey: REBFBXZZKVPDJT-FSMQOODQSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.59, ALogP 5.64, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5c(F)cc(OC(C)C)cc5n4)CC3)CC1CCC2
InChIKey: CWDHMSMWMKCRMY-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.63, ALogP 5.14, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIKey: LPKFYWMBFSGSHI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.64, ALogP 4.05, HBA 9, HBD 3, PSA 119.79, QED 0.36
Compound (SMILES): CCN(CC)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIKey: FQRYLKNLDGVRTQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 567.7, ALogP 4.83, HBA 9, HBD 3, PSA 119.79, QED 0.3
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-QUCCMNQESA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C(C)C)cn1-c1ccc(C#N)cc1
InChIKey: BIOIJKGVXPTLRF-LJQANCHMSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 578.63, ALogP 5.59, HBA 6, HBD 0, PSA 96.06, QED 0.29
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HASNZFFRDSPBMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 439.63, ALogP 4.54, HBA 5, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC)C1=O
InChIKey: SOSILAYXEBGSER-XBGOEWRMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.68, ALogP 3.59, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: DGRXLTADUFHHBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.6, ALogP 4.23, HBA 5, HBD 1, PSA 44.81, QED 0.67
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(Cc2nccs2)C1
InChIKey: MHYMQEOZSXVCAM-JGYHPKCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.66, ALogP 2.81, HBA 7, HBD 3, PSA 103.79, QED 0.33
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](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BOTXNNDVOKKWTJ-NICZDPSASA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 790.04, ALogP 1.36, HBA 9, HBD 7, PSA 229.13, QED 0.1
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: DZASLXXZYIZLCE-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.31, ALogP 5.59, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)CSC1(C)C)C(N)=O
InChIKey: UYKWJHIZGKRTIZ-RCZPBIMJSA-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 718.96, ALogP 1.85, HBA 8, HBD 6, PSA 200.03, QED 0.13
Compound (SMILES): CC(C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIKey: DYFRVDHUQASANK-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 587.1, ALogP 4.27, HBA 6, HBD 2, PSA 125.12, QED 0.35
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)c1ccccc1)[C@@H](C)CC
InChIKey: OIAZABUCSDQKGF-OPXQPRFUSA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 870.15, ALogP 2.42, HBA 10, HBD 7, PSA 229.13, QED 0.09
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)ccc3F)CC2)CC1
InChIKey: NXJNUASOAQRPKJ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIKey: NIQWPNGICRVKCM-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DIZGMOHGYCJEBO-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.51, ALogP 2.2, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)N[C@H]2CC[C@H](O)CC2)cc1
InChIKey: RIMWIBZLKSCOTR-MEMLXQNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 509.05, ALogP 5, HBA 4, HBD 3, PSA 101.87, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YURFZWNLXFKRFO-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.56, ALogP 1.62, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): CCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(N)c23)cc1
InChIKey: DQNSPVYKRDEWMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.36, ALogP 2.74, HBA 4, HBD 4, PSA 108.72, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(CCO)CC1
InChIKey: WUPAFAQQVCZXOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 270.35, ALogP -0.01, HBA 4, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccccc1F
InChIKey: GGRWVRQGTAXONB-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): COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c(O)c1
InChIKey: NZZRNFIKNPDDKJ-GMKZXUHWSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.47, ALogP 4.6, HBA 5, HBD 2, PSA 79.23, QED 0.56
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1cccc(F)c1
InChIKey: FBXSIXHDAXQMCE-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.44, ALogP 4.59, HBA 4, HBD 2, PSA 70, QED 0.63
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5ccc(OC(C)C)cc5n4)CC3)CC1CCC2
InChIKey: LBUKSOXTUATJMG-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.64, ALogP 5, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1cc(F)c2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1
InChIKey: YVUGHJSCFKMRDF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.57, ALogP 4.36, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1
InChIKey: DGYXGFPBBALNKC-IRLDBZIGSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.61, ALogP 3.84, HBA 8, HBD 2, PSA 105.79, QED 0.35
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5ccc(C(F)(F)F)cc5n4)CC3)CC1CCC2
InChIKey: SSDJZHGTQAWWTH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.56, ALogP 5.23, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CN(C)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIKey: NVQSWEHEFJXOED-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.63, ALogP 3.91, HBA 9, HBD 3, PSA 119.79, QED 0.35
Compound (SMILES): CN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIKey: STECKDJBHFHIIX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 511.59, ALogP 3.32, HBA 9, HBD 4, PSA 128.58, QED 0.33
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)cn1-c1ccc(C#N)cc1
InChIKey: DIIYNJJEHJXNPJ-GOSISDBHSA-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 576.62, ALogP 5.35, HBA 6, HBD 0, PSA 96.06, QED 0.3
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(Cc2cccs2)C1
InChIKey: QNAUIQFUNUANGG-YHYSZDIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 569.67, ALogP 3.41, HBA 6, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2cccnc2)cn1-c1ccc(C#N)cc1
InChIKey: VWBXKWIZHKCIDZ-HXUWFJFHSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 613.64, ALogP 5.53, HBA 7, HBD 0, PSA 108.95, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccn2)cn1-c1ccc(C#N)cc1
InChIKey: XFIGITXJDHMERB-HXUWFJFHSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 613.64, ALogP 5.53, HBA 7, HBD 0, PSA 108.95, QED 0.22
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(Cc2ccco2)C1
InChIKey: YFSSMGIKETYJOY-CUCBPSOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 553.61, ALogP 2.94, HBA 6, HBD 3, PSA 104.04, QED 0.34
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(Cc2cccnc2)C1
InChIKey: IMKXYXBHFRRSCC-PWOSISDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 564.63, ALogP 2.74, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCOc1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: XSVAPUHZYSLGKD-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.87, ALogP 4.93, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)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
InChIKey: QDUGBZOOWCOVDJ-OSIVGHHVSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 737, ALogP 1.56, HBA 9, HBD 6, PSA 200.03, QED 0.12
Compound (SMILES): CC(C)CCCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIKey: FHPRRTAKXFDONU-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 572.13, ALogP 6.18, HBA 5, HBD 1, PSA 96.02, QED 0.28
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: AVIOZEGAUFSOTR-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.07, ALogP 5.39, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)N[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: MRHNNBPCXHTLFC-MEMLXQNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.06, ALogP 5.34, HBA 4, HBD 3, PSA 118.94, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(F)(F)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CYLJDKJSOJVUOS-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)OC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: VBSCIRSBZZSVIQ-JWQCQUIFSA-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 417.51, ALogP 5.79, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)NCC4CCCCC4)cc3)c12
InChIKey: RNIRVIXBTXYRQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.45, ALogP 3.91, HBA 4, HBD 4, PSA 108.72, QED 0.56
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: XBIBNHNLAZMICE-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 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCCC4)cc3)c12
InChIKey: MPCZDXSGEXSXCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 350.43, ALogP 3.66, HBA 4, HBD 4, PSA 108.72, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: RRZHLCPBZXAZPD-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 372.43, ALogP 4.47, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2ccc(F)cc2)c(O)c1
InChIKey: VUKKLODPZNJDBU-GMKZXUHWSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.47, ALogP 4.6, HBA 5, HBD 2, PSA 79.23, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2ccc(F)cc2)c(OC)c1
InChIKey: LRKHTWREBLRPPS-QLBJFCOMSA-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 451.49, ALogP 4.9, HBA 5, HBD 1, PSA 68.23, QED 0.53
Compound (SMILES): O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(O)cc2O)N1c1ccc(F)cc1
InChIKey: VRMROCFLNPZIPT-YMPZKCBVSA-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.44, ALogP 4.3, HBA 5, HBD 3, PSA 90.23, QED 0.55
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: IDPUQOWVIAMLNB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 380.9, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: NTOHKBIOUPYUFZ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.86, ALogP 3.53, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(OC(F)(F)F)ccc5n4)CC3)CC1CCC2
InChIKey: DWPHNADNWCZFOV-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.55, ALogP 5.11, HBA 5, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(C(F)(F)F)ccc5n4)CC3)CC1CCC2
InChIKey: PYRZZSOUEFMPHY-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.56, ALogP 5.23, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CC(O)C5)c4)nc(nc23)Nc2cccc(c2)N1
InChIKey: RDADZQGVVFNHNF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 498.55, ALogP 3.09, HBA 9, HBD 4, PSA 136.78, QED 0.34
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(Cl)ccc5n4)CC3)CC1CCC2
InChIKey: YJVGVOJVWTYFEB-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439, ALogP 4.86, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIKey: RHLSVEXDNGVVDO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.61, ALogP 3.57, HBA 9, HBD 4, PSA 128.58, QED 0.31
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIKey: CUPFQSMADNCPMD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.64, ALogP 4.05, HBA 9, HBD 3, PSA 119.79, QED 0.36
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-GOSISDBHSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-SFHVURJKSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-KRWDZBQOSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-QGZVFWFLSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
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(Cc2ccccc2F)C1
InChIKey: MOYZPMYCZRHSLE-AMUPCTJBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
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(Cc2ccccn2)C1
InChIKey: GLGMFTLBJXUZQC-DBXUVXQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.63, ALogP 2.74, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIKey: IIESNNNPVZOBJC-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.67, ALogP 5.18, HBA 8, HBD 0, PSA 99.32, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccc2)cn1-c1ccc(C#N)cc1
InChIKey: YCEWYVGKSIYEOE-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.65, ALogP 6.14, HBA 6, HBD 0, PSA 96.06, QED 0.2
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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 576.09, ALogP 6.59, HBA 5, HBD 1, PSA 88.18, QED 0.28