lovingscience/chembl-v37-raw-activities huggingface dataset:
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
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
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): C=CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: RQSIFMAUBPDWHU-WQJLBJJOSA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 665.86, ALogP 2.47, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CCCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: HUULQLDPPPQAQH-WQJLBJJOSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 667.87, ALogP 2.69, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N5CCOCC5)c34)cc2C)cn1
InChIKey: SHUGRJASNGVPQD-FQEVSTJZSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.57, ALogP 4.8, HBA 8, HBD 1, PSA 98.7, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(OCC(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: UEUYWFQDPARSJF-UHFFFAOYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.53, ALogP 4.01, HBA 8, HBD 2, PSA 109.7, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N5CCOCC5)c34)cc2C)cn1
InChIKey: SHUGRJASNGVPQD-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 499.57, ALogP 4.8, HBA 8, HBD 1, PSA 98.7, QED 0.39
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
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 by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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 by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.29, ALogP 4.17, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC1CCCCC1
InChIKey: YBCLWSRJAKSWNB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
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 KDR by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 KDR by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: 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 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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 100 nM (pChEMBL 7)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.93, ALogP 4.51, HBA 7, HBD 2, PSA 98.26, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C)C(C)(C)C)c1ccccc1
InChIKey: HLZMXPVDWZGEHM-BDTPPSSTSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 729.94, ALogP 3.79, HBA 7, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
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 by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.37, ALogP 3.1, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)s1
InChIKey: SNSCETRSXPPXIM-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.81, ALogP 3.75, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](O)CC1
InChIKey: SQOOPOCFLZTWPZ-AGHWWSTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.65, ALogP 4.36, HBA 3, HBD 3, PSA 92.64, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NASYCHQKVXYGPX-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.45, ALogP 2.37, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCC(O)CO
InChIKey: MEUINWBCISNLQC-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 450.58, ALogP 2.41, HBA 4, HBD 4, PSA 112.87, QED 0.38
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCn1ccnc1
InChIKey: GCDIUGROZAXYOQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 484.65, ALogP 4.34, HBA 4, HBD 2, PSA 90.23, QED 0.28
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)cncc21
InChIKey: BKNCGPOLFDJCQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.39, ALogP 5.02, HBA 5, HBD 3, PSA 97.86, QED 0.39
Compound (SMILES): Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: LQMRUEJGBJTXNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.82, ALogP 4.5, HBA 4, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3CCCCN(O)C3=O)cc2)cc1
InChIKey: ZCLGRPDLXFVIIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.45, ALogP 3.03, HBA 6, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3CCCN(O)C3=O)cc2)cc1
InChIKey: RWHRRAZIYVBNOY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.42, ALogP 2.64, HBA 6, HBD 1, PSA 93.14, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1
InChIKey: WYCWVUGQDBCHEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: UOPYFDKQWMFBDI-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)Cc1ccccc1Oc1cccc(Cl)c1
InChIKey: BSYKAWMTFFQDNB-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccccc1
InChIKey: BBLALPDUHCRAKZ-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 227.31, ALogP 3.54, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccccc1Cl
InChIKey: ZPMMCRKQYUFTEM-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1
InChIKey: CTZCYZCFMJXNPE-MJGOQNOKSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.47, ALogP 4.63, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): C[C@H](C[C@@H](C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YTNCTGOARJJRAX-SBHAEUEKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.6, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H](C)C[C@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-CWVVSJDFSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: NAWINJQHBDRTRT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.83, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: BTPIAENMZXEBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.85, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: SQXMVZALZWYNAX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F
InChIKey: KTXYACXXINQJMM-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 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: DMKNBJGZUPGVEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: GMTUNRCWXIGLSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCCCCN1C[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: NYPJXBOLQXWFKC-NAWJDLSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 543.66, ALogP 3.34, HBA 5, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@@H]2CCCN2C)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: DHCDUDRKAXLPJS-KCWPFWIISA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 608.68, ALogP 7.32, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccc2)cn1-c1ccc(OCC)cc1
InChIKey: OGMXWLLZCIKIRP-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
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.63, ALogP 7.26, HBA 5, HBD 0, PSA 56.59, QED 0.13
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIKey: BPYJWNTUBNVSJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
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)CC1=O
InChIKey: MWFQJCIZICLSIJ-SZWLPIDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.63, ALogP 2.95, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1cccc(I)c1)C(C)(C)C)c1ccccc1
InChIKey: WRBONLFPDFTFAS-HWVIVNLQSA-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 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 841.81, ALogP 4.08, HBA 7, HBD 5, PSA 156.94, QED 0.16
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)c2ccccc2)C(C)(C)C)CSC1(C)C)C(N)=O
InChIKey: RKSPAGPRMDSVCQ-ZKJLQNRVSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 738.95, ALogP 2.18, HBA 8, HBD 6, PSA 200.03, QED 0.16
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)C(C)(C)C)[C@@H](C)CC
InChIKey: FLEDEUOLTVGQRL-UVHCWFIHSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.1
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIKey: WZEUNGUUUBFSGF-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCOCC1
InChIKey: DBSISHZEFSMQPK-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.99, ALogP 4.63, HBA 8, HBD 1, PSA 98.7, QED 0.36
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2ncccc2c1
InChIKey: SGADTTGVWFMUEK-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.41, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIKey: WZEUNGUUUBFSGF-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LBCLZTXMMZKWOQ-AZGAKELHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.56, ALogP 3.45, HBA 7, HBD 3, PSA 116.93, QED 0.25
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3N)c2n1
InChIKey: QXWYTDYZQIMZBQ-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 2.93, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): C[C@H](O)CN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: JGJCMKRVGNTUNF-BALBBAFXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 434.58, ALogP 3.43, HBA 3, HBD 3, PSA 92.64, QED 0.48
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-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 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): C[C@@H](O)CN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: JGJCMKRVGNTUNF-ZFGQVMFLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.58, ALogP 3.43, HBA 3, HBD 3, PSA 92.64, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC
InChIKey: SIKXOAQIYJWILF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIKey: NTBWZJPOWXTNPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.37, ALogP 1.56, HBA 4, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: OFZQFKSYLRCFCJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 2.13, HBA 6, HBD 1, PSA 107.77, QED 0.57
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)s2)cc1
InChIKey: LJTOKVQVUWPBDT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.44, ALogP 2.85, HBA 8, HBD 1, PSA 94.83, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Cn3cccc(O)c3=O)s2)cc1
InChIKey: GJWCBBLTUFPHCJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 377.44, ALogP 2.72, HBA 7, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)C[C@@H](N(C)C)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: FGWVPTQNIIZCGL-CGHRXAFASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.7, ALogP 4.32, HBA 7, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): CCCOC(=O)[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1N
InChIKey: QFABGUOYLWSDAX-SILGBDBYSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity at FGF1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 704.63, ALogP -8.12, HBA 21, HBD 12, PSA 362.32, QED 0.09
Compound (SMILES): C[C@H](C[C@@H](N)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: KLUPWQNJJYFUHQ-FHJLPGHOSA-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 480.59, ALogP 3.16, HBA 7, HBD 3, PSA 113.99, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTRFENATSPZVNG-QLWBXOBMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.63, ALogP 3.33, HBA 7, HBD 3, PSA 117.07, QED 0.4
Compound (SMILES): C[C@@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-ICSRJNTNSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-FQHLQPMKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2Br)CC1
InChIKey: OSBBFYKVAPNQQI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.68, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCC(N(C)Cc2cc(Br)ccc2C#N)CC1
InChIKey: CLLXBPULJAFQHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.25, ALogP 2.85, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): COc1ccc(C#N)c(CN(C)C2CCN(C)CC2)c1
InChIKey: JJLDVZAOBPUQPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 273.38, ALogP 2.09, HBA 4, HBD 0, PSA 39.5, QED 0.84
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIKey: AZJNQBYCQWTHDS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.79, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: PIVRFBAMCBQCDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)cc1
InChIKey: LOMPCAVUANIGGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CC(C)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: CANJJDJMKOMPRM-XXKHLWARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 515.6, ALogP 2.56, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@H]2CCCN2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ONFQHFUVRJPWCM-RCZVLFRGSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 594.65, ALogP 6.98, HBA 5, HBD 1, PSA 59.39, QED 0.2
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@@H]2CCCN2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ONFQHFUVRJPWCM-RDGATRHJSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.65, ALogP 6.98, HBA 5, HBD 1, PSA 59.39, QED 0.2
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@H]2CCCN2C)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: DHCDUDRKAXLPJS-YIXXDRMTSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.68, ALogP 7.32, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F
InChIKey: ORIYQOUBEPERFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCN1C[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: WDMHJLIMBHMWJK-XXKHLWARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.6, ALogP 2.56, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CCN1C[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: IZHWDAXBTFCLHJ-WNGMIWKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 501.57, ALogP 2.17, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CN1CCN(C(=O)COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: IQNBHURYIWAEOA-UHFFFAOYSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.01, ALogP 4.15, HBA 8, HBD 1, PSA 92.71, QED 0.37
Compound (SMILES): CN(CCO)C(=O)COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: DQSMJIPNCYLKDQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.95, ALogP 3.83, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): O=C(COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N1CCOCC1
InChIKey: IIDKWOQWPGRLIW-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.96, ALogP 4.24, HBA 8, HBD 1, PSA 98.7, QED 0.38
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c2nc(C)ccc2c1
InChIKey: MAMCLHLVWFBEGY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 3.57, HBA 6, HBD 1, PSA 111.43, QED 0.53
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIKey: KLMFRGYXBZFEPX-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 3.66, HBA 4, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCCO
InChIKey: AOJLTSHEKDBULR-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.61, ALogP 3.83, HBA 3, HBD 3, PSA 92.64, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XZHJCGLTNPMNLE-XTEPFMGCSA-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 510.59, ALogP 3.86, HBA 6, HBD 3, PSA 103.79, QED 0.25