lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIKey: MKJHHYSNKXIHLM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for the binding affinity against human leukocyte elastase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.42, ALogP 1.56, HBA 8, HBD 0, PSA 98.05, QED 0.64
Compound (SMILES): CN(C)C(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CNOYGCOPXSTHED-WXLSXGNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MRLCAUJQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VKZPTMMAOLSGOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.56, ALogP 3.67, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): CCCN(CCC)C1COc2ccc3ccccc3c2C1
InChIKey: DKPLHRMZPXJGSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.42, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)N1CCCC1
InChIKey: FDJNTRXHKYKJDR-MRLCAUJQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CCc2ccccc21
InChIKey: QHBPFNHEJJZWMW-MOPGFXCFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.54, ALogP 2.71, HBA 4, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.15, ALogP -0.92, HBA 4, HBD 1, PSA 92.79, QED 0.42
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: DVGSPMNKYPLUAT-HKUYNNGSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PRNNUULGNBSAAT-IXDGSTSKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.63
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-KCNJBTMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1)c1ccc([S+]([O-])C(C)C)cc1
InChIKey: XJRLOGFGFIUPDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.72, ALogP 5.27, HBA 4, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: XRHJCLBIDQJFKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.32, ALogP 3.47, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: VZQDDSYKVYARDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.35, ALogP 3.72, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YDBPGLRNWGSMCO-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.34, ALogP 0.17, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): COc1ccc2ccc(=O)oc2c1
InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Aggregate based-inhibition of Escherichia coli AmpC beta lactamase using stringent assay conditions in presence of 0.01% Triton X-100 detergent
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): CC(S)(Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: SYACYTRJPUYQOP-LBOXEOMUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): O=c1ccc2ccc(O)cc2o1
InChIKey: ORHBXUUXSCNDEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: MOWNWNJDPZIOOR-IDOMGHHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for 50% Acetylcholinesterase inhibition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.63, ALogP 2.05, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)C(C)C2C1CCN2C(=O)OCc1ccccc1
InChIKey: JSEFBBVIFGHZSU-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Concentration required to inhibit Human cytomegalo virus(HCMV) protease activity measured by pNA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.39, ALogP 1.33, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): O=C1C=C(c2ccccc2)c2ccccc2C1=O
InChIKey: YDYHFBSKZVOOSR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against recombinant human CD45 using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 234.25, ALogP 2.88, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: LWRWHXRRIHLFGY-ZFWWWQNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 364.47, ALogP 1.88, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: RYRGBDZKTRJOQS-ONGXEEELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.39, ALogP 0.85, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: BXMNIPASLBVUFS-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.35, ALogP -0.55, HBA 5, HBD 4, PSA 126.56, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NKLFJHRPBXXAIE-MUWHJKNJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 302.31, ALogP -1.1, HBA 5, HBD 4, PSA 146.79, QED 0.54
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ccccc21
InChIKey: GNSWJLXJCZFOPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 209.2, ALogP 2.13, HBA 3, HBD 0, PSA 47.03, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: ZFDWAPWETDMDSZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.45, ALogP 1.52, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: ODOBCFFQEAXLPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.71, ALogP 7.69, HBA 7, HBD 1, PSA 76.41, QED 0.12
Compound (SMILES): CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: YLJVHPDVTGLPNL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.76, ALogP 8.47, HBA 7, HBD 1, PSA 76.41, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: GUNPVTZPTBQZGV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 612.84, ALogP 9.64, HBA 7, HBD 1, PSA 76.41, QED 0.08
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: GCSYGWIJQZAGLU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 692.91, ALogP 9.89, HBA 8, HBD 2, PSA 94.28, QED 0.08
Compound (SMILES): CCCC[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: DRWPQXKJHUNFJS-ZFWWWQNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 364.47, ALogP 2.02, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: WUOPUVMWZOMQOQ-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 332.4, ALogP 0.27, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: SSFFBSQJBLDEMQ-YOEHRIQHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.47, ALogP 2.15, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: INDVJKRYIVVHGE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 544.74, ALogP 5.49, HBA 5, HBD 2, PSA 80.28, QED 0.48
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nncn2-c2ccccc21
InChIKey: QVRCFYZPIZQPGS-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.45, ALogP 5.02, HBA 4, HBD 1, PSA 58.86, QED 0.46
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)c3ccccc3C1=O)CO2.O=C(O)C(=O)O
InChIKey: WJEQILZOFAFUAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.44, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: DHXISZKSSIWRLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 230.05, ALogP 3.17, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1381.61
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: LBXFDRUJLUIFOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.71, ALogP 5.72, HBA 4, HBD 0, PSA 57.69, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: GWCIDKPVRZSXHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.34, ALogP 4.41, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical membranes.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-IWMBGFJWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)CC2CCCCC2)CCc2ccccc21
InChIKey: KYQJRYLFLSJUAL-WMZOPIPTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.53, ALogP 2.8, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: QBRLVMQBZIFWTB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): Cc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: YMKGQBLBQAUUJL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.45, ALogP 1.87, HBA 8, HBD 0, PSA 98.05, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
InChIKey: BGKFPRIGXAVYNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 258.06, ALogP 2.95, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-NUWOQIAWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: QZEVTOIQUDQNAS-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.32, ALogP -0.62, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1.O=C(O)C(=O)O
InChIKey: WFMGONLKKDNUJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.57, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BCGXVDFSJSVDHE-XTOORFOSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1347.59
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FNKQRHHGSNGCKW-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 315.31, ALogP -1.61, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: PJGMFCLYZJAAEP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 596.64, ALogP 6.94, HBA 10, HBD 4, PSA 181.1, QED 0.11
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(F)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PASICOFIPGOEJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.52, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: PTXZAYDCYHSSEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.34, ALogP 5.49, HBA 2, HBD 4, PSA 85.89, QED 0.25
Compound (SMILES): NCC(O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat N-terminal FLAG-tagged TAAR1 expressed in HEK293 cells assessed as [3H]cAMP accumulation measured after 1 hr
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): C[C@H]1Oc2ccccc2N(CCC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: RRWODDRPKAWHEH-WNYOCNMUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 3, PSA 95.94, QED 0.59
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HOABQFONODKQTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.39, ALogP 3.89, HBA 4, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): CCCN(CCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: HPGJAAUNPHKECF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: ROYQJKVQYGXCIA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 626.87, ALogP 9.77, HBA 7, HBD 1, PSA 76.41, QED 0.09
Compound (SMILES): O=C1C(=O)c2cc(-c3ccccc3F)ccc2-c2ccccc21
InChIKey: LNJBKOCRJULNLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.3, ALogP 4.54, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCCc2ccccc2)c1
InChIKey: DACJTTSCMFHHNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 462.39, ALogP 6.07, HBA 2, HBD 4, PSA 85.89, QED 0.21
Compound (SMILES): COc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: BLMLCNVYXIXSSE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of MDL 29,951-induced calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.25, ALogP 1.89, HBA 3, HBD 3, PSA 99.62, QED 0.76
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(F)c12
InChIKey: JJZHXQCENKNTDW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 269.2, ALogP 2.16, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21
InChIKey: YQDOHAUNEYURLH-YOEHRIQHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.46, ALogP 1.52, HBA 5, HBD 3, PSA 95.94, QED 0.64
Compound (SMILES): C[C@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PRNNUULGNBSAAT-FMEYXAORSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.63
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21
InChIKey: CDDHYPGPHOOMFW-YJBOKZPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.6
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2.O=C(O)C(=O)O
InChIKey: XIQZDSLXVKLGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.52, ALogP 3.08, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc(Cl)c1
InChIKey: VOXCDGBLOPXWPI-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 265.74, ALogP 1.88, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: BIJNOKASUUNVSL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 480.68, ALogP 8.18, HBA 4, HBD 1, PSA 46.5, QED 0.16
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: FNKVFLXYXZCKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): Cc1cc(Cl)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: DJPZZIPELMVWNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 299.76, ALogP 3.79, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: SJEIAAGTHRFNBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.58, ALogP 7.32, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: ZSXXRDOSSHHHJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.39, ALogP 2.8, HBA 5, HBD 1, PSA 89.54, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)COc2ccccc21
InChIKey: BLWJOUOTJGBSKF-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.48, ALogP 1.77, HBA 5, HBD 3, PSA 95.94, QED 0.6
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: TYIAWFMECLEKKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 493.36, ALogP 5.01, HBA 3, HBD 4, PSA 116.41, QED 0.29
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): CCOC1=CC(=O)C(=O)c2ccccc21
InChIKey: XPXODXIULRDWNT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 202.21, ALogP 1.83, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: WCFOIHYQDZQELL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.34, ALogP 3.44, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 < 5.2 nM (pChEMBL 8.284000396728516)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: YZBIEKKAKFEWIL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.67, ALogP 2.54, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c4ccccc4c4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: RSICLOUGVMQLBQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 547.72, ALogP 8.83, HBA 5, HBD 1, PSA 52.07, QED 0.13
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CZEDOKHUOVLVMB-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.38, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: OGIYHMVOMZTYCV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.28, ALogP 1.55, HBA 4, HBD 2, PSA 100.54, QED 0.84
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: AVAFSDMMBPCFKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): CCCN(CCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: KHNRCVHBFDIXCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.59, ALogP 3.39, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: JHYLXYFMFXBDRJ-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.35, ALogP -0.52, HBA 5, HBD 4, PSA 155.24, QED 0.56
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: IFTRHBWQNKERFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): Cc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ALBWLRSLXFJFTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
InChIKey: CUFQBQOBLVLKRF-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 575.73, ALogP 3.71, HBA 6, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: ULHFEESQDIXXBS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against hTachykinin receptor 1 for the displacement of [3H]-substance P binding from Tachykinin receptor 1 CHO membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.84, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): O=C1NC(=O)C(c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)S1
InChIKey: PRNUTUAJBKBRMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1C
InChIKey: KFPCSSYOIZOXRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: VKFGNQCXLCROIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.32, ALogP 4.88, HBA 3, HBD 5, PSA 123.19, QED 0.21
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCc2ccccc2)c1
InChIKey: RBTVVKRGZONLEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.36, ALogP 5.68, HBA 2, HBD 4, PSA 85.89, QED 0.23
Compound (SMILES): Cc1ccc(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZEJKPIWHZAIROY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 265.32, ALogP 3.13, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: AKKWRLYFNUWVJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 502.38, ALogP 4.28, HBA 5, HBD 5, PSA 140.35, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: CHAKXPPMMOYNDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.35, ALogP 4.36, HBA 5, HBD 5, PSA 140.35, QED 0.18
Compound (SMILES): CCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: BRXAESJVOUJKPO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 2.12, HBA 8, HBD 0, PSA 98.05, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: AUDDREUYBAHNSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): CCCc1cc(Oc2ccc(C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QFWDTTPJNPLQRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RKCQYASPVGXAQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ICGQEIJGXOAEKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.34, ALogP 4.83, HBA 4, HBD 6, PSA 152.65, QED 0.11
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: CHIUCCCUYSKRLI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 415.5, ALogP 2.68, HBA 8, HBD 0, PSA 98.05, QED 0.59
Compound (SMILES): CCCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: RZQSGSNBYKRGNA-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.5, ALogP 2.51, HBA 8, HBD 0, PSA 98.05, QED 0.57
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: NLYJKDKBQGPHLE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 298.21, ALogP 2.55, HBA 6, HBD 0, PSA 120.42, QED 0.48
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
InChIKey: JGKOULRFFRAIPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1CCC
InChIKey: HWZLQPWBZNJEHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.66, ALogP 7.26, HBA 6, HBD 1, PSA 73.86, QED 0.24
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCN1.Cl
InChIKey: UODKJEPJNGXWEX-MNMPKAIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 1.7, HBA 3, HBD 1, PSA 38.33, QED 0.79