lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: FKUBYYORONCDIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro radioligand [3H]-paroxetine from rat cortical Serotonin transporter
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 272.31, ALogP 1.94, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): OCC1(O)C(O)C(O)C2(CO)OCC(Nc3ccccc3)=NC12
InChIKey: VCQTVMUCIZQHEV-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.33, ALogP -1.91, HBA 8, HBD 6, PSA 134.77, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2cccnc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DOXQCKVUXMRSLL-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.59, ALogP 2.32, HBA 7, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: JNLQWYSCOZUAEC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 448.95, ALogP 5.35, HBA 4, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): CC(C)/N=C(\NC#N)NCCCNCC1CCc2ccccc2O1
InChIKey: GZQSUHSJPLOXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.45, ALogP 1.78, HBA 4, HBD 3, PSA 81.47, QED 0.23
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2
InChIKey: MJWMXSYGNBDXJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.43, ALogP 2.93, HBA 5, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: FKTNCKXXKAXFKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 336.33, ALogP 0.18, HBA 6, HBD 4, PSA 151.48, QED 0.57
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: WWBIGOPFAHCDMX-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 685.87, ALogP 3.85, HBA 8, HBD 2, PSA 151.48, QED 0.22
Compound (SMILES): O=C(O)CN(C(=O)c1c(O)cc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1O)c1ccccc1
InChIKey: DPWCRANEIFOWRS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 535.51, ALogP 1.46, HBA 9, HBD 6, PSA 185.73, QED 0.23
Compound (SMILES): CCOC(=O)[C@H]1CS1
InChIKey: JJGUBIFKGODNPJ-SCSAIBSYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: The compound was evaluated for inhibition of papain.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 132.18, ALogP 0.66, HBA 3, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): OCC1C(O)C(O)C2OC(Nc3ccccc3)=NC12
InChIKey: HVHMVEURTGZSLQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 264.28, ALogP -0.43, HBA 6, HBD 4, PSA 94.31, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PPISUPSPKCHLKT-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 812.33, ALogP 1.34, HBA 8, HBD 10, PSA 275.09, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-ZYADHFCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): C[C@H](C(=O)O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.NC(CO)(CO)CO
InChIKey: REIGCLDOOGPMBM-RSAXXLAASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 5.16, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccs2)c1Br
InChIKey: JKEYACSIUDERBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.19, ALogP 2.61, HBA 5, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1I
InChIKey: IRGBJHWMPCBAGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro radioligand [3H]-paroxetine from rat cortical Serotonin transporter
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 384.18, ALogP 2.16, HBA 5, HBD 1, PSA 71.3, QED 0.49
Compound (SMILES): O=C1CCCN=C(NCCCNCC2CCc3ccccc3O2)N1
InChIKey: MEZRGRPOWWGKTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.43, ALogP 1.22, HBA 5, HBD 3, PSA 74.75, QED 0.69
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: FKXCWQZPUJRQQO-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.54, ALogP 1.47, HBA 6, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: WEJSQIIPAWVUTM-AABGKKOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.53, ALogP 2.77, HBA 6, HBD 3, PSA 113.96, QED 0.26
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1)C(C)C
InChIKey: OXSZNRBMYYYAOO-LNRXMEIDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.63, ALogP 1.56, HBA 6, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1
InChIKey: LJZFPISJJGQZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.33, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: OGJRYKHFBVZBCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.33, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIKey: LDHUBXLXUIFIHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 360.43, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
InChIKey: QTIDZFUSYXAXHM-XAEBCRAKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3597.49 nM (pChEMBL 5.440000057220459)
Descriptors: MW 597.66, ALogP 6, HBA 5, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LOGFNMMGAQCBSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.26, ALogP 1.65, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): N[C@@]1(C(=O)O)CC2CC1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-JYLBIAAUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): NC1(C(=O)O)C[C@H](C(=O)O)[C@@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-IMJSIDKUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDRWLGHFJFKMFH-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 710.8, ALogP -0.48, HBA 8, HBD 10, PSA 289.65, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NTLXAVKHHNPHLL-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 701.79, ALogP -1.4, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: VZCIAZMKVAJRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 342.44, ALogP 4.71, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3F)CC3(CC3)C2)cc1
InChIKey: RBZISARSXQPWLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.43, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Compound was evaluated for the inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@H](NC(=O)C(=O)O)C(=O)O
InChIKey: TZPZMVZGJVYAML-REOHCLBHSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Compound was evaluated for the inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 161.11, ALogP -1.34, HBA 3, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCNC1=NCCCN1)CC2
InChIKey: FDXFXYUTSAPJPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): NC1C(O)C(O)C(O)C1O
InChIKey: LZCRRHQKPAEPKL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds beta-glucosidase
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 149.15, ALogP -3.23, HBA 5, HBD 5, PSA 106.94, QED 0.25
Compound (SMILES): COc1cccc2c1CCC(CNCCCNC1=NCCCN1)O2
InChIKey: LSZJOXDGWZUUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)s2)c1Br
InChIKey: WJYHCMUTAFRGIX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCOC(=O)C1OC1C(=O)O
InChIKey: MWMZDXCRDIBPCO-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: The compound was evaluated for inhibition of papain.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 160.12, ALogP -0.6, HBA 4, HBD 1, PSA 76.13, QED 0.44
Compound (SMILES): COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCCOc1ccc(C(=N)N)cc1
InChIKey: VAYJLOGCWOXMAS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against Leukotriene B4 receptor binding
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.6, ALogP 4.87, HBA 5, HBD 2, PSA 97.87, QED 0.26
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2)c1Br
InChIKey: DYJPRYOZZBRIGG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.19, ALogP 2.61, HBA 5, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3c4nc(c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5nc3C=C5)C=C4)cc2)c1
InChIKey: MZKOJHBNBYHCQC-ZOUHOBQGSA-N
Target: Cytochrome c (SINGLE PROTEIN), Homo sapiens
UniProt: P99999
Assay: Binding affinity to Cytochrome C
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1271.22
Compound (SMILES): NC1=NCCCCC1
InChIKey: GTLJSJNKRLFVSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(C(C)C)cc2)c1Br
InChIKey: QDXPMETWGQNDRO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 217.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.37, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: MDEAKQNDFNTWOV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 427.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: UMYXMQATBDTKTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: XOPBZFBTFZYQOC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCN3CC4CCCCN4C3)CC2)c1
InChIKey: FNHAUTZZAKUROD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.53, ALogP 3.74, HBA 4, HBD 0, PSA 12.96, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CC4CCCCN4C3)CC2)c1
InChIKey: LFWNCOWKJQWIJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 376.98, ALogP 3.37, HBA 4, HBD 0, PSA 12.96, QED 0.71
Compound (SMILES): c1ccc2c(c1)CC(CNCCCNC1=NCCCN1)CO2
InChIKey: MFIBUSVOFFHBJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 1.16, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[nH]n3)CCCC2)cc1
InChIKey: HNGCRAXRWVPURO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Concentration required to inhibit binding of radioligand [125I]AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tissue
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.95, ALogP 4.42, HBA 6, HBD 2, PSA 92.51, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCONC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: HVBWXXIYKVDHBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.44, ALogP 0.78, HBA 9, HBD 3, PSA 170.8, QED 0.34
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(-c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: QKOJNKUKBOOOGN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.46, ALogP 2.1, HBA 8, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: OVUWFJGETKMBNE-IGSHNTALSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 675.83, ALogP 2.88, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CCOC(=O)C1OC1C(=O)OCC
InChIKey: LDFQMMUIJQDSAB-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: The compound was evaluated for inhibition of papain.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 188.18, ALogP -0.12, HBA 5, HBD 0, PSA 65.13, QED 0.45
Compound (SMILES): COC(=O)[C@H]1CS1
InChIKey: JGMUQAWJNZBFTQ-GSVOUGTGSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: The compound was evaluated for inhibition of papain.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 118.16, ALogP 0.27, HBA 3, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PRCMOLNMVBSDRO-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 753.79, ALogP 0.56, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: WFSGQIXIGIQILN-LVYIWIAJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 598.19, ALogP 7.18, HBA 5, HBD 2, PSA 74.16, QED 0.2
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: OUDWCNZTASZGHL-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.75, ALogP 6.39, HBA 6, HBD 2, PSA 97.95, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XCXOPMSFLOPCFL-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 727.87, ALogP 0.44, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FZMMHTRNAWCOMM-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 727.87, ALogP 0.59, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 30690.22 nM (pChEMBL 4.510000228881836)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: VHYJQKUBUIGDCY-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 593.77, ALogP 6.53, HBA 6, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: WJRKWJSQVYFSFK-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 607.75, ALogP 6.25, HBA 7, HBD 2, PSA 92.62, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: OBVUZKZJWYCTTA-WQBMDMGNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 613.8, ALogP 7.68, HBA 5, HBD 2, PSA 74.16, QED 0.15
Compound (SMILES): CCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: LNLVEJQUXLDABL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.37, ALogP 5.23, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): N/C1=N/CCCSCC1
InChIKey: CMKCQRINBMEZKA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: YNQQSADOYDWEGK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: LTECCECZZZMLGF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: XEGNVAZBTXEYFA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2Cc2ccccc2)c1Br
InChIKey: XTLWXRWZKDAMBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 2603 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.32, ALogP 4.2, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): NCCC1CCCCC(N)=N1
InChIKey: KENFUNZIVHXJNM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 155.24, ALogP 0.63, HBA 3, HBD 2, PSA 64.4, QED 0.61
Compound (SMILES): CN1c2ccccc2CCC1CNCCCNC1=NCCCN1
InChIKey: HSSNXAWJZYJRIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.47, ALogP 1.36, HBA 5, HBD 3, PSA 51.69, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CC=C(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JNNYZBNVSXWLMB-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.91, ALogP 1.21, HBA 10, HBD 4, PSA 128.79, QED 0.42
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SIKJGBOEWBICQY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 573.66, ALogP 5.2, HBA 9, HBD 1, PSA 120.58, QED 0.22
Compound (SMILES): c1ccc2c(c1)CCCC(CNCCCNC1=NCCCN1)O2
InChIKey: BVCRGDVVCXWNGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.7
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccn(C(C(=O)OC(C)C)c4ccccc4)c(=O)c32)cc1
InChIKey: VNDDUGBRNUTRBI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 712.87, ALogP 7.01, HBA 10, HBD 1, PSA 138.59, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nc2ccc(ONC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: HGDPEBXABBBXAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.39, ALogP 0.76, HBA 8, HBD 3, PSA 161.57, QED 0.53
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: TXVYZAQRCJLTBD-JIEWTODSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 556.7, ALogP 3.66, HBA 6, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: BYHFIRZVKRKDKA-IPIUQRAHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 620.74, ALogP 4.14, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): Nc1ncc2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2
InChIKey: DKCUJHQRKRWPFM-VYIIXAMBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Tested for the inhibition against the human dihydrofolate reductase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.46, ALogP 1.32, HBA 7, HBD 5, PSA 167.53, QED 0.4
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-BZPWRFNPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CZLALGVBUDRCJM-FWEHEUNISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 714.79, ALogP -1.91, HBA 8, HBD 11, PSA 308.95, QED 0.02
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3c2CCCC3)c(O)c1)c1ccc(O)cc1
InChIKey: KTTKZYWEKGBVIX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 532.55, ALogP 2.55, HBA 9, HBD 6, PSA 165.42, QED 0.21
Compound (SMILES): CCCCCCCCCCCC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1
InChIKey: GJSZJSJGDUIXBS-JYEFFYACSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.6, ALogP 7.02, HBA 2, HBD 0, PSA 12.36, QED 0.26
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWRUHFMBKCOVAZ-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 713.84, ALogP 0.05, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NAEZHDBXDQXCIQ-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 713.84, ALogP 0.2, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)CC1
InChIKey: WEXRWGKLIMBVDG-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.67, ALogP 1.68, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccccc2O)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: PXDDMUAOWOQQIS-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 520.63, ALogP 2.01, HBA 7, HBD 6, PSA 166.09, QED 0.24
Compound (SMILES): CCCCCCc1ccc(CC/C=C\[C@@H]2CSC([C@@H]3C[C@@H]3C)=N2)cc1
InChIKey: ZNJDFVRFRGYJEW-AUXHNBDHSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.59, ALogP 6.47, HBA 2, HBD 0, PSA 12.36, QED 0.35
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-LQKFMROPSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 in human 2008 cells
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIKey: BOPIMTNSYWYZOC-VNHYZAJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 222.37, ALogP 3.92, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIKey: NETSQGRTUNRXEO-XUXIUFHCSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.31, ALogP 3.02, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QAVMBNFNRRNITG-UONOGXRCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.4, ALogP 0.34, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](COC(C)(C)C)C(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: JRLZSJKSMGHMSE-WSOYEBOPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.74, ALogP 2.64, HBA 7, HBD 5, PSA 155.09, QED 0.15
Compound (SMILES): COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOPYHFQNBMKJEU-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 715.82, ALogP -0.96, HBA 8, HBD 9, PSA 277.59, QED 0.03
Compound (SMILES): Cc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: QCWFHRALODUOMA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1OC(CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): CCCCC1COCCC(N)=N1
InChIKey: YXURWRQCUHZROM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 170.26, ALogP 1.32, HBA 3, HBD 1, PSA 47.61, QED 0.69
Compound (SMILES): CCCCC1CCCCC(N)=N1
InChIKey: LXZWIIJORJEBKG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2Oc2ccccc2)c1Br
InChIKey: CHSJDJZZUJFWQS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.29, ALogP 4.4, HBA 6, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YOEXNQZGJPAMKT-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.92, ALogP 1.3, HBA 10, HBD 4, PSA 128.79, QED 0.42
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: QKVUBIOLQLJVKI-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.42, ALogP 3.41, HBA 3, HBD 3, PSA 91.42, QED 0.71
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: HGMXXGVRUCAMMK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.54, ALogP 4.98, HBA 8, HBD 3, PSA 160.57, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2
InChIKey: UYARELCPLIZIEQ-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.47, ALogP 2.05, HBA 4, HBD 4, PSA 142.35, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccccc1
InChIKey: DSUPUOGOCIFZBG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(F)c(Cl)c2)nc2ccc(OC)cc12
InChIKey: ACFFUGIEILHRRY-WPAOPDMSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.97, ALogP 5.86, HBA 4, HBD 1, PSA 45.59, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)c1ccccc1)C(=O)O
InChIKey: QXRCVKLRAOSZCP-QMMMGPOBSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Compound was evaluated for its binding affinity against kynureninase isolated from Pseudomonas fluorescence
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 193.2, ALogP 0.67, HBA 3, HBD 2, PSA 80.39, QED 0.69
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: LYJAOWGZSUOFJC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.46, ALogP 2.39, HBA 7, HBD 5, PSA 145.19, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(CCC2CNc3ncnc(O)c3C2)cc1)C(=O)O
InChIKey: UCHCGCQTCQNVGW-VYIIXAMBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Tested for the inhibition of recombinant human monofunctional Glycinamide ribonucleotide formyltransferase
Measurement: Ki = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 428.45, ALogP 1.45, HBA 7, HBD 5, PSA 161.74, QED 0.4
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: ITQMTHIQRRIASY-VXNXHJTFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 2.43, HBA 6, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: AKDRXYMVQGBMAX-FJIJXJHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.66, ALogP 2.92, HBA 6, HBD 6, PSA 161.65, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)CC1
InChIKey: DHMSFVZDNDGURH-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.7, ALogP 0.36, HBA 9, HBD 5, PSA 195.71, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: XXFBTFIKJHSTBV-ZRBLBEILSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.72, ALogP 0.81, HBA 9, HBD 5, PSA 182.3, QED 0.22
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: FFSKLCWTHQRGRX-XHSDSOJGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.56, ALogP -0.19, HBA 7, HBD 6, PSA 174.96, QED 0.23
Compound (SMILES): CCCCCCCc1cccc(CC/C=C\[C@@H]2CSC([C@@H]3C[C@@H]3C)=N2)c1
InChIKey: JJFNYMYMBCMWBD-FQWYBILGSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.62, ALogP 6.86, HBA 2, HBD 0, PSA 12.36, QED 0.31