lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)c2)cc1
InChIKey: SOHGLUNYGSGUIP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-1.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314)C(=O)OC
InChIKey: FTRIZKVBFWUOML-JJJJLYANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.44, ALogP 1.15, HBA 7, HBD 1, PSA 85.3, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: LLMBUJCYVGLEBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIKey: PSGJGQIYXBOEED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1
InChIKey: QHTTYYWWULUJBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1
InChIKey: RALJYNLSBJABSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): OB(O)c1ccc2ccccc2c1
InChIKey: KPTRDYONBVUWPD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 171.99
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1
InChIKey: MAVGNSNQMXBEHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: HYLGECOKUPPDRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: WSJMJBOZYZWDIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(B(O)O)c3)cccc12
InChIKey: TYXMKSYBCDTGDU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its specificity against alpha-chymotrypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1
InChIKey: SNFLVHDMWFYRRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C(=O)C(N)Cc1ccccc1
InChIKey: XAUVMEDLJUGOBV-UHFFFAOYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Compound was tested for binding affinity towards arginyl aminopeptidase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.35, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: KPOCXUHWXCPBCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 560.83, ALogP 6.19, HBA 10, HBD 0, PSA 76.5, QED 0.21
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: WUKXZOCQXYQOQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 578.94, ALogP 7.22, HBA 10, HBD 0, PSA 58.04, QED 0.15
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: JHSRAFIAXWJDEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.92, ALogP 6.83, HBA 10, HBD 0, PSA 58.04, QED 0.17
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 135.96
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2C(=O)NO)cc1
InChIKey: HXAROWWJPCDNRW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.39, ALogP 1.13, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: MIWJQVMHJSFHGV-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 12848 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.4, ALogP -1.01, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Compound was tested for binding affinity towards arginyl aminopeptidase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: ZQCPQPVEHGBNPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 592.97, ALogP 7.61, HBA 10, HBD 0, PSA 58.04, QED 0.14
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3CC2)cc1
InChIKey: PJFSTCAIAQWJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for inhibition against Prostaglandin G/H synthase 1 in human blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.4, ALogP 6.38, HBA 0, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SSVAOOCBANMUMS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.34, ALogP -0.41, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: VGPAAQGVBUVQBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 697.16, ALogP 6.04, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
InChIKey: BOHGZALGHLQJNA-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 275.38, ALogP 2.49, HBA 5, HBD 0, PSA 29.76, QED 0.54
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its specificity against alpha-chymotrypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.41
Compound (SMILES): N=C(N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: MZNDNBFMSVMUCX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: MELK Inhibitor Library Screening assay: MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-house curated inhibitor library were subjected to a p81-based kinase assay. 10 nM MELK 340 and 10 μM Bcl-GL in kinase assay buffer (50 mM HEPES pH 7.5, 100 mM KCl, 0.1 mM EDTA, 0.1 mM EGTA, 10 mM MgCl2, 10 μg/mL BSA) with 10 mM DTT were added to either 10 μM or 1 μM inhibitor aliquoted into 96 well plates (final 1% DMSO). The mixture was incubated at room temperature for 30 minutes prior to initiation of the assay with 40 μM γ-32P-ATP (100-1000 CPM/pmol). 40 μL aliquots were spotted onto a p81 96 well filter plate (Unifilter, Whatman), quenched, and washed with 75 mM O-phosphoric acid 8 times, followed by a final wash with acetone for drying. Wells were then filled with scintillation fluid, sealed, and quantified using a MicroBeta TriLux liquid scintillation counter (PerkinElmer). Each inhibitor plate was assayed in duplicate, with at least 4 wells without MELK to establish background and at least 4 wells without inhibitor as a negative control. All readings were corrected for background signal based on the average counts from the wells without enzyme. Percent inhibition, defined as [100−(CPM+inhibitor/average CPM of positive controls)*100], was determined first at 10 μM inhibitor. The top 50 inhibitors were then re-screened in duplicate at 1 μM.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.35, ALogP 0, HBA 4, HBD 4, PSA 120.96, QED 0.35
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-JTQLQIEISA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Compound was tested for binding affinity towards arginyl aminopeptidase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COC(=O)C(C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YZZFUHJSMKNVJW-PCMDLLDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.52, ALogP 2.01, HBA 7, HBD 1, PSA 85.3, QED 0.68
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: UKONENWNLPVMFY-SZSHLTAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.52, ALogP 1.72, HBA 7, HBD 2, PSA 88.46, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): OB(O)c1cccs1
InChIKey: ARYHTUPFQTUBBG-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 127.96
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KLJKFADUFRSXHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.32, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: MIUKAVUYPCGUGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.29, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: RRETZYBLLSHELY-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 392.46, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): Cn1nnc(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)n1
InChIKey: HKMLEGOMDNGINA-FQLXRVMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Evaluated for Functional Activity at MC5R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CLLKOUBFCBEXLC-CKZJNZIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.51, ALogP 1.93, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: LHWCVSFLSQENCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO
InChIKey: ZLUZDKXBTNQWOL-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.41, ALogP 3.02, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): OB(O)c1ccc(C(F)(F)F)cc1
InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.93
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 H976Y mutant expressed in Escherichia coli
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1ccc(F)cc1
InChIKey: LBUNNMJLXWQQBY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 139.92
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CAAHFTSIXKSWPY-FSYRHIKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.61, ALogP 3.98, HBA 6, HBD 2, PSA 84.02, QED 0.38
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(OCC(=C)C(=O)OC)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4)C(=O)OC
InChIKey: OENOSKJZARWWAW-GULDIMLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 858, ALogP 4.63, HBA 12, HBD 3, PSA 152.25, QED 0.17
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-XZWHSSHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Evaluated for Functional Activity at MC5R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-FQLXRVMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for Functional Activity at MC3R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[C@](C)(O)CCC)[C@@H](C2)N(C)CC[C@]315)C(=O)OC
InChIKey: ORWZTKJMAQGECS-TVQXRLMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.64, ALogP 3.57, HBA 7, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its specificity against alpha-chymotrypsin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 161.95
Compound (SMILES): O=Cc1ccc(B(O)O)cc1
InChIKey: VXWBQOJISHAKKM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 149.94
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCCC)ccc2ccccc12
InChIKey: MFHWUULMDRTTFN-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.6, ALogP 7.44, HBA 4, HBD 2, PSA 76.66, QED 0.24
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against native 5-HT1A-receptors from rat hippocampus using radioligand ([3H]- 8-hydroxy-2-(di-n-propylamino)tetraline) binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against native 5-HT1A-receptors from rat hippocampus using radioligand ([3H]8-hydroxy-2-(di-n-propylamino)-tetraline) binding assay
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIKey: IACZHXNOMCVUJH-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.55, ALogP 7.25, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 519.12
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: SKBXAZQJXDJNFI-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 365.43, ALogP 3.03, HBA 4, HBD 4, PSA 86.38, QED 0.21
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIKey: CMLUGNQVANVZHY-POURPWNDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene after 45 mins by liquid scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 645.15, ALogP 4.87, HBA 8, HBD 1, PSA 131.91, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: UZCQCEODMVDIJR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as fluorogenic substrate
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.43, ALogP 3.95, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: The compound was evaluated for the inhibitory activity against bovine trypsin
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 508.69, ALogP 1, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: BVZXSBMLTOYNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for inhibition against Prostaglandin G/H synthase 1 in human blood
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.37, ALogP 5.99, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): OB(O)c1cccc(C(F)(F)F)c1
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 189.93
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: NWXPPEZYAMLJBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1
InChIKey: MJNIRKGFUIUCQO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.35, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-DTQUPHKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]U-69593 binding to guinea pig cerebellar membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1362.65
Compound (SMILES): CCC1CN2C(C)=Nc3c(C)nn(C)c3C2=N1
InChIKey: YFAVYALYCRERKH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]DHA (Dihydroalprenolol) from beta-1 adrenergic receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.63, HBA 5, HBD 0, PSA 45.78, QED 0.74
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
InChIKey: MUJBUUDUXGDXLW-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 412.44, ALogP 5.07, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCCCCCC1NC(C(=O)O)CS1
InChIKey: HKDGCSSFNOHHPI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 217.33, ALogP 2.07, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FAOSXBASBLDSBE-LZGXBFJGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp41 I37T mutant in T20-resistant HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 4450.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-NRCLYKANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in guinea pig cerebellum membranes
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 1452.78
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-BMLSPESSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in guinea pig cerebellum membranes
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1402.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-GZFUILBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in guinea pig cerebellum membranes
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-NYFSRWEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in guinea pig cerebellum membranes
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1442.78
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-RARCZQNLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: PEIQSKJNCYGQQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: SGAILRJJEWIMSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIKey: CWPAGUFEQMXDAN-ATJXCDBQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.47, ALogP 5.06, HBA 5, HBD 1, PSA 68.12, QED 0.55