lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2cc(COc3ccc4c(c3)C(c3nccs3)CC4)ccc2c1
InChIKey: SVXSUNCGECYUEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.48, ALogP 5.95, HBA 3, HBD 0, PSA 22.12, QED 0.45
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1cscn1
InChIKey: NJLAYSLRHDWPBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): COC1(c2nccs2)CCc2c(OCc3ccc4ccccc4c3)cccc21
InChIKey: AECQNBRCHXOCPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): COC(C)(c1nccs1)c1cc(OCc2ccc3ccccc3c2)ccc1C
InChIKey: MCCYRRSHNCJVAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.52, ALogP 6.09, HBA 4, HBD 0, PSA 31.35, QED 0.4
Compound (SMILES): CC[C@@](OC)(c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1)c1nccs1
InChIKey: LKADLMFAUZHGIW-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 200.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.52, ALogP 5.01, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): CC[C@@](OC)(c1cc(F)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XVKSBHTYCOTLRR-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.51, ALogP 6.31, HBA 4, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: RCXJIEJBIXFCTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.36, ALogP -0.12, HBA 8, HBD 1, PSA 116.19, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(-c3cccnc3)ccc21
InChIKey: AWWGZGHNVPCKFM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 564.13, ALogP 7.09, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC3)[nH]2)c1
InChIKey: XAJQNKDFXICIIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.5, ALogP 3.47, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC3c3ccccc3)[nH]2)c1
InChIKey: SKMONACLVOEHQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 438.59, ALogP 5.21, HBA 4, HBD 1, PSA 62.4, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: KVDUHWXHLYZRTK-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.58, ALogP 3.37, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(I)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: ZWUSFZIESJIRML-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 572.45, ALogP 3.67, HBA 6, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(F)c2F)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: QRSJHIQHYMILCP-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.53, ALogP 3.34, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccnc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KAVURWIMJLUBSQ-FMIVXFBMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.61, ALogP 4.7, HBA 4, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): Cc1ccc(-c2c(CCC(=O)N3CCC(O)(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2C)cn1
InChIKey: VBAYZZLNRAMWHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 502.06, ALogP 5.73, HBA 4, HBD 1, PSA 58.36, QED 0.37
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1cncs1
InChIKey: UGNLBYOFOZADGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCCC3)nc21
InChIKey: ZDNILTNYWAZWBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.34, ALogP 1.87, HBA 4, HBD 2, PSA 83.54, QED 0.9
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ncc21
InChIKey: VZUJTLGFVOYDPA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 522.48, ALogP 6.08, HBA 4, HBD 1, PSA 58.36, QED 0.31
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1c1ccsc1
InChIKey: BROFGDYGYPYIGK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 4.42, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cnccc21
InChIKey: AMKINZCRNCDIPJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 488.03, ALogP 5.42, HBA 4, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): CC[C@](OC)(c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1)c1nccs1
InChIKey: LKADLMFAUZHGIW-DEOSSOPVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.52, ALogP 5.01, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory concentration against 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CN1CC(CC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c2ccccc21
InChIKey: OHOJWIUYNABDSD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 395.51, ALogP 4.49, HBA 3, HBD 0, PSA 35.91, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: VMATXNORBZBLAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.48, ALogP 3.33, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: PNSZBGOVYRQMPV-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.45, ALogP 3.83, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C)C(=O)NO)cc1
InChIKey: ZSPRVFAXZGWXQT-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.42, ALogP 3.82, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV protease triple mutant (Q7K/L33I/L63I)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIKey: XLBXRUMMNFWOOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.45, ALogP 4.59, HBA 9, HBD 2, PSA 125.25, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc21
InChIKey: WMCRKIQEUJBCRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1Cc1ccsc1
InChIKey: JFUAXQQSIMTDOD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 4.29, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2nc(Cl)ccc21
InChIKey: ZJVDJQRDIOJIMX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 522.48, ALogP 6.08, HBA 4, HBD 1, PSA 58.36, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccc2ccccc2c1
InChIKey: DJLHFAWVRFCKPO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 410.9, ALogP 5.89, HBA 2, HBD 1, PSA 41.46, QED 0.45
Compound (SMILES): COC1CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: NOIMGYIQUGMMEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.39, ALogP 5.05, HBA 2, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)n(C)c3ccc(C)cc23)CC1
InChIKey: OJHVYMWHUUMXOF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 509.69, ALogP 6.57, HBA 4, HBD 0, PSA 37.71, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(C)cc23)CC1
InChIKey: CUTQSIQNQAYIQS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 502.06, ALogP 6.1, HBA 4, HBD 0, PSA 37.71, QED 0.32
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C(=O)O)cc3)nc21
InChIKey: WAEZDKQASCOVEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 314.3, ALogP 1.19, HBA 5, HBD 3, PSA 120.84, QED 0.67
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XYRDHZXSQUWVCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): Cn1c(=O)ccc2cc(COc3cccc(C4(C=O)CCOCC4)c3)ccc21
InChIKey: BNEPEJVPVNIVNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.36, HBA 5, HBD 0, PSA 57.53, QED 0.64
Compound (SMILES): Cn1c(=O)ccc2cc(COc3cccc(C4(CO)CCOCC4)c3)ccc21
InChIKey: LSCPMLGXPLUGBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.46, ALogP 3.16, HBA 5, HBD 1, PSA 60.69, QED 0.74
Compound (SMILES): COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: ZDTLUZMODJQJLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.7, ALogP 6.76, HBA 9, HBD 0, PSA 99.61, QED 0.12
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OTZDCDSPVPUTBD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 644.14, ALogP 7.5, HBA 7, HBD 0, PSA 56.47, QED 0.16
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: JPEORAAWSUPLJL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 644.14, ALogP 7.5, HBA 7, HBD 0, PSA 56.47, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NO)cc1
InChIKey: POAGMLUILSMQAH-PSXMRANNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 716.82, ALogP 5.77, HBA 9, HBD 2, PSA 132.22, QED 0.09
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QBBCUXWNGPGVPA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 615.75, ALogP 7.36, HBA 7, HBD 0, PSA 56.47, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2C)[C@H](C)C(=O)NO)cc1
InChIKey: GECJVVMGRIRGRR-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.5, ALogP 2.41, HBA 6, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: TWLQCKRQGUDZJI-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 524.62, ALogP 5.21, HBA 5, HBD 0, PSA 87, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: SMKFXKBPJKPLJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.41, ALogP 4.15, HBA 4, HBD 3, PSA 96.79, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1cccc2ccccc12
InChIKey: HFVKRGHHAJMOEY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.9, ALogP 5.89, HBA 2, HBD 1, PSA 41.46, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCCN(C)C)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: AXGKNTNGRRGWAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.61, ALogP 5.17, HBA 7, HBD 0, PSA 80.93, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1
InChIKey: GMZHGYVDAKKQIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 2.31, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: IFTBXZYFIQVMHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(CCC)c1=O
InChIKey: AMDFTERSBYGODM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.45, ALogP 2.76, HBA 6, HBD 0, PSA 61.82, QED 0.85
Compound (SMILES): CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O
InChIKey: IEKYXRLUXURDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 318.42, ALogP 2.37, HBA 6, HBD 0, PSA 61.82, QED 0.85
Compound (SMILES): COCC1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: DRAMVPARLSQCFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.48, ALogP 3.81, HBA 5, HBD 0, PSA 49.69, QED 0.64
Compound (SMILES): CC[C@@](COC)(OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: XYOCJTXGNAJTKG-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.46, ALogP 4.15, HBA 5, HBD 0, PSA 49.69, QED 0.57
Compound (SMILES): O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: ABOQXCXLCHOJSM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 508.45, ALogP 5.84, HBA 4, HBD 1, PSA 57.84, QED 0.36
Compound (SMILES): CC[C@](OC)(c1cc(F)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XVKSBHTYCOTLRR-DEOSSOPVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.51, ALogP 6.31, HBA 4, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): CC[C@](COC)(OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: XYOCJTXGNAJTKG-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.46, ALogP 4.15, HBA 5, HBD 0, PSA 49.69, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: LSFLBAZVXFXWKZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 521.49, ALogP 6.68, HBA 3, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3cc(Cl)cc(Cl)c23)CC1
InChIKey: NZYZDPKNNQJZQG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 542.89, ALogP 7.09, HBA 3, HBD 1, PSA 48.57, QED 0.28
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(CCCc4ccccc4)CC3)cc21
InChIKey: SXPVEQLLRJHNKT-SAPNQHFASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 507.68, ALogP 5.74, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1NCCN(C)C
InChIKey: BAQFINVRIZNAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.59, ALogP 5.25, HBA 7, HBD 2, PSA 92.52, QED 0.33
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O
InChIKey: RQMVHMMHNNPHEW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.29, ALogP 2.48, HBA 5, HBD 3, PSA 94.83, QED 0.73
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 210.19, ALogP 1.21, HBA 5, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(OCc2ccccc2)cc1
InChIKey: YASPRBVZHKHORZ-JKSUJKDBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.35, ALogP 1.74, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(F)cc1
InChIKey: UVFDACQGIMRIDY-IFDUXCRCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 605.77, ALogP 4.61, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2C=CC(O)C(C(=O)O)O2)C=C[C@H]3[C@H]1C5
InChIKey: JRUSFQONCCTPAF-NQCIHXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 427.45, ALogP 0.95, HBA 7, HBD 3, PSA 108.69, QED 0.61
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
InChIKey: QZIXJLSOJNMYMO-ICFOKQHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of human acetylcholinesterase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.42, ALogP 2.95, HBA 7, HBD 1, PSA 74.75, QED 0.37
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc2ccccc2c1
InChIKey: RGNRNPIPRYODKL-QWHCGFSZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.29, ALogP 1.32, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CGAZROFVKJRMSR-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 314.32, ALogP 1.97, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCN(CC)[C@@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-PSDIUHPYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)[C@H](C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]
InChIKey: KVYYUWDRGXCXTD-ABJYFPSCSA-M
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 577.62, ALogP 1.27, HBA 7, HBD 8, PSA 203.11, QED 0.11
Compound (SMILES): COc1ccc([C@@H]2C[C@H](C(=O)NO)NC2=O)cc1
InChIKey: SAEHHNLETPZCLQ-VHSXEESVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 250.25, ALogP 0.17, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JGQGGIXOLDAQPJ-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.33, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.29
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2CCCC(C(=O)O)O2)C=C[C@H]3[C@H]1C5
InChIKey: YTPAEHLZZISJOD-IHKLHDCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.47, ALogP 2.2, HBA 6, HBD 2, PSA 88.46, QED 0.73
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: XHQJYOVRCNEYKT-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.3, ALogP 1.24, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1cccc(Oc2ccc(F)cc2)c1
InChIKey: CNFIFPZUBUFKIB-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.31, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XHCLWVXXCNVQTL-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.55, ALogP 2.19, HBA 5, HBD 5, PSA 115.73, QED 0.36
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1
InChIKey: GNMQONOQCCJUIP-CRXFJISLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 315.41, ALogP 2.74, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: TUIHSDQRXNNCLL-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CN(CCO)C1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: XPCYGKNGEFHXCZ-UKGGWICRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.76, ALogP 2.54, HBA 6, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChIKey: UPALIKSFLSVKIS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 1.58, HBA 4, HBD 1, PSA 66.64, QED 0.69
Compound (SMILES): CCc1ccc([C@H]2CCN(C)CC2C(=O)OC)cc1
InChIKey: PVNKREHVUHDWNO-GICMACPYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 261.37, ALogP 2.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GOLABEZEQYPTTR-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.69, ALogP 3.76, HBA 5, HBD 4, PSA 95.5, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIKey: JSJRYDPMCHPLOL-LTXGZIODSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.66, ALogP 1.73, HBA 8, HBD 4, PSA 168.73, QED 0.19
Compound (SMILES): O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: YTYOOWFUEIQRHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.98, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: ISFNWDXNGYBIFA-BWOAEWONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 364.47, ALogP 1.88, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=C(O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PBAQRCCDAIVTON-WMEOFMBSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 426.54, ALogP 2.33, HBA 4, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: CPZVHEIHBOXGKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518, ALogP 4.95, HBA 6, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZCUQKPJRYLTRAE-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.58, ALogP 2.72, HBA 5, HBD 5, PSA 115.73, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: JBSHPQOWHDANOU-CYDGBPFRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 344.48, ALogP 1.55, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-BLWGRMDVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCN)C1=O)C2
InChIKey: OZTFFQVJDLJIMV-ZIJMMUQSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 542.75, ALogP 2.17, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-WJEHHUOBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIKey: QQJPJXPWFWDIGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 321.39, ALogP 4.86, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(Cc1cccc(Br)c1)NCCCc1ccccc1
InChIKey: NHJVAVYZOZXLHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 332.29, ALogP 4.6, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CN(C)CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: COMZNWYUZVTMOW-PWUBUQNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.8, ALogP 2.77, HBA 6, HBD 1, PSA 90.03, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MQOSRSSZYUXZNH-XFFCECHOSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 606.72, ALogP 2.8, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): O=C(Nc1cccc(I)c1)OCCCc1c[nH]cn1
InChIKey: SUTJLYGRQMENBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1I)OCCCc1c[nH]cn1
InChIKey: YUXJXDWPSOOOBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): CN(C)CCSC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: TYMRKMAJBYJTEE-PWUBUQNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 587.85, ALogP 3.91, HBA 6, HBD 0, PSA 78, QED 0.43
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCCc1ccccc1
InChIKey: LFAVXHNZCYGUPI-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
InChIKey: HJSNGVRGYKYSOZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1
InChIKey: GQJHAVHSZPQZHD-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.39, ALogP 3.79, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(C(F)(F)F)cc3s2)c(=O)c2ccccc12
InChIKey: XOJYJEBZQIGCBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): CCCN(C)CCCCCc1ccccc1
InChIKey: UKCLXTUJNBOJII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 219.37, ALogP 3.74, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN(C)CCCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ZHPPDUIKQXCRCG-FKQOHGIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.83, ALogP 3.16, HBA 6, HBD 1, PSA 90.03, QED 0.35
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-WJEHHUOBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): [N-]=[N+]=NC1CCC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
InChIKey: ANELOJBUGMHPPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 328.29, ALogP 3.41, HBA 5, HBD 1, PSA 168.96, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: XMTZQCZYGBGKSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 534.01, ALogP 6.45, HBA 5, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): CC(Cc1ccc(O)cc1)NCCCc1ccccc1
InChIKey: ZOAOPNBKLJOIJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: IOXSZYRLWBCYKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.21, ALogP 1.72, HBA 4, HBD 1, PSA 120.2, QED 0.21