lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C(C)(C)O)CC3)cc2F)c1
InChIKey: IBOMSUFUDLNEOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 3.91, HBA 9, HBD 2, PSA 117.12, QED 0.38
Compound (SMILES): O=c1cc(OCCOc2cc(Cl)ccn2)ccn1-c1ccc(F)cc1
InChIKey: WMXPPEYZRFPINB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.77, ALogP 3.48, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Cc1cnc(Nc2cc(C(F)F)cc(N3C[C@@H]4C[C@H]3CN4C)c2)nc1Nc1cccc(CO)c1
InChIKey: YEIUDINBUZEVJW-VXKWHMMOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 466.54, ALogP 4.59, HBA 7, HBD 3, PSA 76.55, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2N(CC(N)=O)C1=O
InChIKey: ZQIRZGGSGXQVGG-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated contractions
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 566.66, ALogP -0.81, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc4ccccc4c3)cc21
InChIKey: FCSUUZWMIFEIJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.21
Compound (SMILES): Cc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: PBLAWKKTGRCBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 772.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.38, ALogP 2.47, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIKey: DVLVYFPEVHXTKT-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 557.58, ALogP 4.3, HBA 9, HBD 2, PSA 124.56, QED 0.33
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1cccc(Br)c1)CC2
InChIKey: UYRUHHLEYUGTMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.27, ALogP 4.04, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ZNNZLFUKMLGYQJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.44, ALogP 1.2, HBA 10, HBD 3, PSA 146.06, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RQGGFOMVIRTVLQ-HJTYUDIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1286.5
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: LDPBOBQZOFLMLU-IZHWHUGBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 518.49, ALogP 3.54, HBA 5, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1cccc(F)c1
InChIKey: UTDPKLUAAHBBHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(COC(=O)C(C)(C)C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: NIEJAAFQUJQWCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 698.86, ALogP 4.4, HBA 11, HBD 0, PSA 117.64, QED 0.21
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: XAJIUQJGEWGZBC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cccnc2)cc1
InChIKey: IGORBCIWJVETIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 848.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.36, ALogP 1, HBA 5, HBD 1, PSA 88.65, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(C)c(C)c3c2CCC(F)(F)C3)cc1O
InChIKey: WEIJTELXCMSLSZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 291.34, ALogP 4.23, HBA 2, HBD 1, PSA 25.16, QED 0.84
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Br)c1)NC(=S)N3)CCCC2
InChIKey: RTYBGCWRXWDNEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE expressed in HEK293 cells assessed as enzyme-substrate-inhibitor complex using varying levels of acetylthiocholine as substrate by Dixon plot analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 389.32, ALogP 3.69, HBA 3, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIKey: CAGWOYBCTPGQGT-FTJBHMTQSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Biological Assay: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 μl HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 μl HBSS buffer were added, followed by 10 μl inhibitor or vehicle (10% DMSO) and 10 μl [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 μM Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism) using determinations within the range of linear increase of [3H]-glycine incorporation between 60 and 120 min.2. Radioligand binding assays using recombinant CHO cell membranes expressing human GlyT1:Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.The following results were
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 453.65, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: HUJRJJNOPIQEAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 498.59, ALogP 3.3, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1
InChIKey: PIBKKQFQADCDAW-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 202.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: BAXYWZLAFRQNMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.89, ALogP 2.51, HBA 6, HBD 2, PSA 105.98, QED 0.64
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1
InChIKey: YXTIUOGLXGCFRY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 ATPase-associated activity using ATP as substrate incubated for 30 mins by Biomol Green Reagent based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.68, ALogP 6.16, HBA 8, HBD 0, PSA 71.51, QED 0.2
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN1CCN([C@@H]2CCc3ccccc3C2)CC1
InChIKey: XPRWZTNAGMLCGT-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 377.49, ALogP 3.92, HBA 5, HBD 0, PSA 45.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3cccs3)c2C(F)(F)F)cc1
InChIKey: OTCDLLASSKCSOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 555.7 nM (pChEMBL 6.25)
Descriptors: MW 402.38, ALogP 2.23, HBA 7, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(Cl)cc2oc1=O
InChIKey: NLCSZBMHKPLFFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 809.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 222.63, ALogP 2.65, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
InChIKey: CMSYOXFBNZPEJB-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.34, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NCCN(C)C)nc5)cc4c32)C1
InChIKey: AHPIVIUDORXVPM-CALCHBBNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.55, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: KQOYBUCRLZDLBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-YCAMKHIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-VVLHAWIVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase H274Y mutant using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 80090 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CBZDOKRNINKBKR-LVXPXGLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1033.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)o1)C(C)C
InChIKey: BORIXHSTIBVPDF-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
InChIKey: DXZRDTKQTWORHB-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIKey: GFFKBQCIGADRSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 178.94
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: HUDXKPMVCDWGTK-NSLVGYPWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 554.47, ALogP 6.55, HBA 3, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: KPIDRJWCHDCZGT-RLSUFSJPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 568.5, ALogP 7.05, HBA 5, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): CN(C)c1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NKUPRHOWLIFBTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 311.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.35
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2C)cc1
InChIKey: JVQLEQBMQCFZMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.57, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): c1ccc(CN2CCCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: NPCZXDLYWNNYFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 322.45, ALogP 3.47, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)c(F)c1
InChIKey: HUKXJIDZZZGPDM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 401.73, ALogP 5.31, HBA 5, HBD 2, PSA 62.73, QED 0.58
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc12
InChIKey: ZOZHIFOCCJPYGJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PCBQJZTYHMSROB-GJZUVCINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.63, ALogP 2.63, HBA 6, HBD 1, PSA 43.87, QED 0.76
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIKey: DNXDQVLTWZNPEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.66, ALogP 5.03, HBA 6, HBD 0, PSA 61.68, QED 0.24
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: JMHXCBFSHVNZAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 3968.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): CC(=O)Nc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: QZISWQQPNXOAGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1cc(F)ccc12
InChIKey: OYKDEMAUDZHYTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Antagonist activity at human RORbeta1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.26, ALogP 4.44, HBA 2, HBD 2, PSA 53.09, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WPGYEGGDARHIAP-NEPSLTQLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1485.72
Compound (SMILES): CCC1(C)CC(CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1
InChIKey: FILLLJFDCLPDFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.59, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)N)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: UUWCILLLYRVXIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIKey: VMHNMQCWPLURSW-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.97, ALogP 4.85, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XXRSEDBXRRRFKI-WJOKGBTCSA-N
Target: Eukaryotic initiation factor 4A-II (SINGLE PROTEIN), Homo sapiens
UniProt: Q14240
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A2 RNA dependent ATPase activity using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.96, ALogP 7.67, HBA 5, HBD 0, PSA 75.51, QED 0.19
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-CQSZACIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): Cc1oc(-c2cccc(F)c2F)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: ZHIMDIAHOQBKPB-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.4, ALogP 4.36, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2csc3ccccc23)C(=O)O1
InChIKey: XELZELDAOXMYOD-JYRVWZFOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.46, ALogP 3.55, HBA 6, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: FSUITQAGRPZIPC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-VWNXMTODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NCNGFPBPLPTBFJ-PMACEKPBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.43, ALogP 2.64, HBA 5, HBD 4, PSA 125.79, QED 0.38
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: DZCYRAQDBABOGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.37, ALogP 3.38, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: LTZWHTYUYWWLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 274.2
Compound (SMILES): Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12
InChIKey: YFJJZXZGDJNDNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.21, ALogP 0, HBA 6, HBD 3, PSA 112.39, QED 0.61
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
InChIKey: DOHVKNMFGMZDSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.56, ALogP 0.38, HBA 7, HBD 3, PSA 131.19, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: BGKLEHNDEIFNFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZEPNZOWEOMSUTC-BSYVCWPDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.52, ALogP 2.53, HBA 8, HBD 2, PSA 161.83, QED 0.29
Compound (SMILES): CCc1ccncc1C#CCN.Cl.Cl
InChIKey: DRKANXYRBYFMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 160.22, ALogP 0.95, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): C#CCNCCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: MORHPMMPNZFVSY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 1.12, HBA 6, HBD 3, PSA 79.69, QED 0.38
Compound (SMILES): Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
InChIKey: PNMWZMQRULSUIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 5 mins followed by NADPH/substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCc2ccccc2)cn1
InChIKey: SNWNJFDVAIFIDY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 3.63, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JWRMIUMMECYEMM-ZLPAWPGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 3481.82
Compound (SMILES): Cc1sc2[nH]c(=O)n(O)c(=O)c2c1C
InChIKey: JBTUJZWNKYXXKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 212.23, ALogP 0.61, HBA 5, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): C/C(CN)=C(/F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-XXGJDRSASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: XFYBEVQJFKVXIY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): COCCNCCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIKey: ZJUYODJGAMVAAC-RDPSFJRHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 2.32, HBA 5, HBD 3, PSA 84.39, QED 0.45
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCN=[N+]=[N-])C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: DIACDDABYDEERE-FJXZVBKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 586.04, ALogP 5.85, HBA 9, HBD 0, PSA 153.96, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DWRQSKNPPCQKGP-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1203.42
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: QPPHCBBJRRBWSW-IUCAKERBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 365.31, ALogP 1.39, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LUTGPKYBTPTJKM-SYZQJQIISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 627.73, ALogP 4.63, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: AKFDATPUGCDDEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.84, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PEYVELBXXMIVMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: UUEFCGANTCQPQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.44, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: HRGCZQNCQLHYRL-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1167.38
Compound (SMILES): NC(=O)c1cc2ccc(OCC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: KXXHZMLDLNDFRT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-2A expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 3.69, HBA 4, HBD 2, PSA 94.55, QED 0.63
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-XARGGIHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2Cl)c2ccc(O)cc2o1
InChIKey: HHGMVLJCGVUHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-QMMMGPOBSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KHBSTEQSSXYFCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 500.59, ALogP 1.51, HBA 10, HBD 3, PSA 145.58, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c1
InChIKey: BKIANFAQGXCSDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: OOAPKZGXOYZYAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: NBZRNTFURGGIML-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A autophosphorylation at Thr288 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc2n1
InChIKey: NGJSCTGVOICSBG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49