lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C(c2ccc(OC)c(OC)c2)CC2CCC1N2C
InChIKey: KXYMHOPZXNZJHG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK cells expressing human NET
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.4, ALogP 2.44, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: PLHLCEHTTQIHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 649.88, ALogP 5.24, HBA 7, HBD 3, PSA 140.97, QED 0.15
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro binding at TP human prostaglandin receptor using [3H]SQ-29,548 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro binding at TP human prostaglandin receptor using [3H]SQ-29,548 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: HUAYFBQUMUPHRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 691.96, ALogP 6.41, HBA 7, HBD 3, PSA 140.97, QED 0.1
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Cross-reactivity as binding to human androgen receptor (hAR)
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UDULQKDYBPGEMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1152.37
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O
InChIKey: ZWGPOLYPUOBDPY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.42, ALogP 4.34, HBA 4, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SZPRVUSSTLSOHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 649.97, ALogP 6.97, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: MWIXIWILHMYRGD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.45, ALogP 4.65, HBA 4, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIKey: TYFOKKOWQOKKCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.51, ALogP 5.99, HBA 1, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55940 from rat CB2 receptor by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: WJSWWRWWSHTCGS-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.15, ALogP 4.88, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C1CCN(c2ccc(Cl)cc2)N1
InChIKey: QEWLOWAUHUOAEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 196.64, ALogP 1.58, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1CCN(c2cccc(Cl)c2)N1
InChIKey: YGAZCASNSMLPKJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 196.64, ALogP 1.58, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1CCN(c2ccccc2Cl)N1
InChIKey: IKEDOECVPFPEQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 196.64, ALogP 1.58, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCCCCCCCCOc1ccc(COCC(=O)COc2cccc(CC(=O)O)c2)cc1
InChIKey: YGAOQYZVWFPWJL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.61, ALogP 6, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CCCCCCCCCCOc1ccc(CCC(=O)COc2cccc(C(=O)O)c2)cc1
InChIKey: IEAOOTAXRGVZFV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.58, ALogP 6.49, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIKey: JIHUQKBMQXFCPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.87, ALogP 2.36, HBA 6, HBD 2, PSA 102.96, QED 0.39
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: ILQHFOKYOSAZBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human cloned Alpha-1A adrenergic receptor in chinese hamster ovary cells by [3H]-prazosin displacement.
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 441.53, ALogP 3.59, HBA 8, HBD 1, PSA 106.95, QED 0.45
Compound (SMILES): COc1cc2nc(NCCSSCCNC(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: FNKMCGSVNLLYKM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity against Alpha-1A adrenergic receptor was determined in isolated prostatic vas deferens tissue from rat
Measurement: Kd = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 449.56, ALogP 3.05, HBA 10, HBD 3, PSA 124.53, QED 0.3
Compound (SMILES): O=C1N[C@@H](CS)C[C@@H](C(=O)O)N1
InChIKey: QBTQEFMFFFMOJH-DMTCNVIQSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Compound ability to inhibit the catalytic activity of hamster Dihydroorotase (DHOase) expressed in Escherichia coli.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 190.22, ALogP -0.56, HBA 3, HBD 4, PSA 78.43, QED 0.44
Compound (SMILES): CCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: HECRHMWBGLSDHM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.34, ALogP 2.13, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: CKRTXCPPNWSZFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.31, ALogP 1.74, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(OC(F)F)c1
InChIKey: CGCNPQQYXKAMLY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.85, ALogP 2.65, HBA 7, HBD 2, PSA 112.19, QED 0.24
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: WVBIKKISLVDOOW-DBNFJDLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CN(CCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O.[Cl-]
InChIKey: SRYINKAMHASNAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro concentration of compound required for reversibly inhibiting 50% of human anticholinesterase activity
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 261.33, ALogP -0.99, HBA 5, HBD 1, PSA 78.78, QED 0.32
Compound (SMILES): Cc1ccc(-c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PECOITPCKXVJMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.39, ALogP 2.37, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): Fc1ccc(C(F)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: DETXRYVNNOCHOV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.74, ALogP 4.53, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Clc1ccc(CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: RQCVAFYKAVUKTO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.77, ALogP 7.01, HBA 2, HBD 0, PSA 25.78, QED 0.33
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: BYMAOEWKOLRRJM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1009.25 nM (pChEMBL 6)
Descriptors: MW 405.33, ALogP 6.36, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CC2CCC1C2
InChIKey: RJJFNPPJJBJVGA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7798.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.82, ALogP 3.8, HBA 3, HBD 1, PSA 46.01, QED 0.94
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CCCCC1
InChIKey: DICQABMOHPLUNO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.81, ALogP 3.95, HBA 3, HBD 1, PSA 46.01, QED 0.93
Compound (SMILES): Clc1ccc(C(Cl)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: KDFBFPOGRBLGMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.65, ALogP 5.31, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3n3cncc23)c(Cl)c1
InChIKey: KYSVFFGGCSSKPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.77, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: JHFMJRWJSSLDJT-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 514.63, ALogP 4.7, HBA 6, HBD 0, PSA 88.95, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: VZFOLZSIMZZIKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.47, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: SGVCPVBBMCJFLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 411.89, ALogP 2.24, HBA 6, HBD 1, PSA 112.12, QED 0.71
Compound (SMILES): Fc1ccc(C(F)(c2cncnc2)c2ccccc2Cl)cc1
InChIKey: CDSRNQCFNULNQW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.74, ALogP 4.53, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): CCC(C)c1ccccc1O
InChIKey: NGFPWHGISWUQOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.22, ALogP 2.91, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1C(F)(F)F
InChIKey: AKSXYNUPRMCZRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.83, ALogP 3.21, HBA 6, HBD 2, PSA 102.96, QED 0.26
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: VDSFWUDGISKABA-CSKARUKUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize histone deacetylase 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JUBVMFKNYMYADX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.57, ALogP 5.72, HBA 5, HBD 2, PSA 85.22, QED 0.3
Compound (SMILES): C=CCOC(=O)c1ccc(OCC(=O)COc2ccc(OCCCCCCCCCC)cc2)cc1
InChIKey: FCCWYKAQMKYTOO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.62, ALogP 6.58, HBA 6, HBD 0, PSA 71.06, QED 0.13
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3cccc(N(C)C)c3c2)c1C
InChIKey: CDAANMFWIWNGIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C
InChIKey: QXLMMZHXXOWCDY-OWCLPIDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.53, ALogP 2.24, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): Cc1cccc(C)c1O
InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3n3cncc23)cc1
InChIKey: WYDZWSMRGYNLKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1nc2ccccc2n2cncc12
InChIKey: GNCPZGLEHUDZGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 305.3, ALogP 3.53, HBA 6, HBD 1, PSA 85.36, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UGIVEWWIEYYZIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.41, ALogP 3.41, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc([N+](=O)[O-])c2-c2ccccc2)cc1
InChIKey: PXSMFQAFNQHLOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 344.35, ALogP 2.09, HBA 6, HBD 1, PSA 121.12, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VILDLUTXDBUVFM-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.47, ALogP 1.97, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Br)c1
InChIKey: JQVGJHNEIBMMEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 528.74, ALogP 2.81, HBA 6, HBD 2, PSA 102.96, QED 0.35
Compound (SMILES): CCCCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: ABIWFFTUJSYGNO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.61, ALogP 6.71, HBA 5, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCC4)cccc23)c1C
InChIKey: RNGKFYCDICNCCX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.46, ALogP 3.85, HBA 5, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NC(C)C)cccc23)c1C
InChIKey: IOVMJAOVAQFLLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.45, ALogP 4.07, HBA 5, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1c(F)ccc(F)c1F
InChIKey: AJUUCZPKAWTYOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.81, ALogP 2.47, HBA 6, HBD 2, PSA 102.96, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VNNGIYNQDQOQCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.4, ALogP 3.22, HBA 6, HBD 1, PSA 96.44, QED 0.67
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(COc2ccc(OCC(=O)COc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: SVVRPEKROGKSSZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.43, ALogP 4, HBA 6, HBD 1, PSA 91.29, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: KIGOGXGZNGEPBS-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.47, ALogP 2.06, HBA 4, HBD 2, PSA 58.64, QED 0.77
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: AUSSIASWUGVENL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.41, ALogP 3.99, HBA 5, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): CCCCCCCCCCCCN1CCCC(=O)N1
InChIKey: NIMSYVUMOSRUDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.44, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCCCCCCN1CCCC(=O)N1
InChIKey: PEBFKDDJRQCVBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.34, ALogP 2.47, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2)c1C
InChIKey: HRBGBFWNTVZPML-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.35, ALogP 1.59, HBA 6, HBD 3, PSA 121.53, QED 0.74
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JGCUUCXMZKFRKP-SDHOMARFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 588.47, ALogP 3.47, HBA 6, HBD 3, PSA 147.8, QED 0.37
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1c(F)cccc1C(F)(F)F
InChIKey: CNVXMRRXQUIHJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.83, ALogP 3.21, HBA 6, HBD 2, PSA 102.96, QED 0.26
Compound (SMILES): O=C1CCC(c2ccccc2)=NN1
InChIKey: KSGYMLDMYPAMFV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 174.2, ALogP 1.3, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(COc1ccc(OCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: LCBOXDJCUOUJBM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.52, ALogP 5.2, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Cl)c1Cl
InChIKey: JPNFVPBREXKKLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.74, ALogP 3.36, HBA 6, HBD 2, PSA 102.96, QED 0.35
Compound (SMILES): Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F
InChIKey: QJOQIWIRHONMSO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.89, ALogP 4.36, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3ccc(N)cc3c2)c1C
InChIKey: GOWRGFCKKWVVOY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1
InChIKey: HAPBQHFALUHERQ-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize histone deacetylase 2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1
InChIKey: LZMCBCZAIVPXOG-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize histone deacetylase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCc2ccc(C(=O)O)cc2)cc1
InChIKey: PYQGDAJQRYOXQV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.58, ALogP 6.07, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Cl)c1
InChIKey: VMSHRMXDWRPACF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 484.29, ALogP 2.7, HBA 6, HBD 2, PSA 102.96, QED 0.38
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2OC)cc1
InChIKey: PWZNJSGEKGLKGE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.58, ALogP 5.94, HBA 6, HBD 1, PSA 91.29, QED 0.27
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)F
InChIKey: MIKVZEXDFZNDDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.85, ALogP 2.65, HBA 7, HBD 2, PSA 112.19, QED 0.24
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 1 (GluR1o)
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: BLIMNWSQDQYNMP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.17, QED 0.35
Compound (SMILES): O=C(O)C1(O)CCC(O)C(CP(=O)(O)O)C1
InChIKey: IKXCCCBFKRBBEO-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant against 3-dehydroquinate synthase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 254.18, ALogP -0.86, HBA 4, HBD 5, PSA 135.29, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2cc(S(=O)(=O)Nc3onc(C)c3C)ccc2c1
InChIKey: SAAFDGHWWKXGER-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): NC(=O)C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: KYKOACYJRWRBAC-LKUPVBHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.43, ALogP 6.07, HBA 2, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CCc1ccccc1N1CCCC(=O)N1
InChIKey: TYYLZAMHQIQKRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 204.27, ALogP 1.88, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: DJGMDXHOTRZDSB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.55, ALogP 5.84, HBA 7, HBD 1, PSA 125.2, QED 0.16
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FJTPRDFOASDXPB-DQEYMECFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.17, ALogP 3.63, HBA 4, HBD 4, PSA 118.2, QED 0.27
Compound (SMILES): Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: DMLYJUNKHVPUCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 452.47, ALogP 3.67, HBA 7, HBD 0, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C)c1
InChIKey: KUFFULVDNCHOFZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(F)c1
InChIKey: XSUKLBOVICZUFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.84, ALogP 2.19, HBA 6, HBD 2, PSA 102.96, QED 0.39
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCCC(=O)N1
InChIKey: XDCQPSHQRZRJQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 190.25, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2OCC)C1
InChIKey: FOKOSWMCIDQYRV-PMLIRHLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 865.05, ALogP 1.7, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2OC)C1
InChIKey: HUWJGFANVWJSMI-SHQBHWBZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 851.02, ALogP 1.31, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Cl)cccc2C1
InChIKey: LJSTWDBXJRHVNU-DBNFJDLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 855.44, ALogP 1.95, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCc2cccc(C(=O)O)c2)cc1
InChIKey: AXJBABRTNLNFRR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.58, ALogP 6.07, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: LTMQOAYQBDWTIQ-LSQMVHIFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 593.49, ALogP 3.61, HBA 6, HBD 3, PSA 133.24, QED 0.35
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)(F)F
InChIKey: CLTFONZWJUFRPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.84, ALogP 2.95, HBA 7, HBD 2, PSA 112.19, QED 0.25
Compound (SMILES): O=C(O)CCSCC(=O)COc1ccc(OCc2ccc3ccccc3c2)cc1
InChIKey: KYXPGHWOILGTJS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.49, ALogP 4.57, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F
InChIKey: ZIGSBBKEPNQXRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.84, ALogP 2.19, HBA 6, HBD 2, PSA 102.96, QED 0.39