lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 203.2, ALogP 1.94, HBA 3, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NFUFLRSHWOMCHO-VIFPVBQESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.33, ALogP -1.22, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCCN(CCNC(C)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UINLBFIPJXSKON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.41, ALogP 1.85, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc(Br)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.21, ALogP 3.9, HBA 2, HBD 4, PSA 85.89, QED 0.42
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: Ki = 98 nM (pChEMBL 7.010000228881836)
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: Ki = 554 nM (pChEMBL 6.260000228881836)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Ki = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 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): 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: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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 = 0.89 nM (pChEMBL 9.050000190734863)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 9000 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: Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay conditions in presence of 0.00001% Triton X-100 detergent
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Human cytomegalovirus (HCMV) protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.63, ALogP 2.05, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): O=C1C=C(c2ccccc2)c2ccccc2C1=O
InChIKey: YDYHFBSKZVOOSR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory activity against recombinant human LAR using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.25, ALogP 2.88, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: BXMNIPASLBVUFS-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound is evaluated for binding affinity towards Alpha-2A adrenergic receptor using [3H]prazosin
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 380.45, ALogP 1.52, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: WUOPUVMWZOMQOQ-JTQLQIEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.4, ALogP 0.27, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)c3ccccc3C1=O)CO2.O=C(O)C(=O)O
InChIKey: WJEQILZOFAFUAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.44, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.59
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: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 1381.61
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: GWCIDKPVRZSXHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 = 281.8 nM (pChEMBL 6.550000190734863)
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: Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor in glycine-sensitive rat cortical membranes.
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
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: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, 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 Y1210A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
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: Inhibition of specific binding of [3H]glycine to NMDA receptors, in rat cortical membranes at 32 uM conc.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
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 = 5011.9 nM (pChEMBL 5.300000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
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 B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.34, ALogP 5.49, HBA 2, HBD 4, PSA 85.89, QED 0.25
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HOABQFONODKQTP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): O=C1C(=O)c2cc(-c3ccccc3F)ccc2-c2ccccc21
InChIKey: LNJBKOCRJULNLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.39, ALogP 6.07, HBA 2, HBD 4, PSA 85.89, QED 0.21
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2.O=C(O)C(=O)O
InChIKey: XIQZDSLXVKLGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 3.08, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: FNKVFLXYXZCKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.39, ALogP 2.8, HBA 5, HBD 1, PSA 89.54, QED 0.67
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 pNPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 pNPP
Measurement: IC50 = 9900 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 575.73, ALogP 3.71, HBA 6, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): O=C1NC(=O)C(c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)S1
InChIKey: PRNUTUAJBKBRMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.35, ALogP 4.36, HBA 5, HBD 5, PSA 140.35, QED 0.18
Compound (SMILES): CCCc1cc(Oc2ccc(C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QFWDTTPJNPLQRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.34, ALogP 4.83, HBA 4, HBD 6, PSA 152.65, QED 0.11
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
InChIKey: JGKOULRFFRAIPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter in rat striatal membranes
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 219.28, ALogP 1.7, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(C)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: GUPPDYZJXHNSCX-MCJVGQIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.37, ALogP 3.16, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: GBIOHEUFDWLGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): NNC(N)=O
InChIKey: DUIOPKIIICUYRZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: QWLOIDFBXKSSOB-MCJVGQIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 299.37, ALogP 2.86, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: PDMMFKSKQVNJMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: IZQHJLQEZZNCJI-FXBDTBDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM).
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 327.34, ALogP -1.76, HBA 5, HBD 6, PSA 166.63, QED 0.25
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): c1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-IDVLALEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSQFCWWHCMTEME-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialidases.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: XKNMPXLJYWBFDU-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 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: XIBPARAFOQGPJL-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.42, ALogP -0.64, HBA 5, HBD 5, PSA 157.84, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIKey: NKENBBIXEGPQLS-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1F
InChIKey: JQTFXOHYNAIVNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MZIXKXKPGPURRW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: CILWLMBNWLKAGT-IDVLALEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.24, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc(C[C@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat striatal synaptosomes
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 41570 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-GGAORHGYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Competitive inhibition of CPT2 in heart mitochondria using carnitine
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32