lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: WHKKPMXVDZCOTG-KRWDZBQOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.39, ALogP 2.09, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)CC2
InChIKey: RAAXPKDUFYAXAD-YQQAZPJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 516.59, ALogP 1.76, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c(F)c1
InChIKey: MMDUHCJTXGKOCK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.53, ALogP 5.08, HBA 4, HBD 2, PSA 95.14, QED 0.44
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4Cc4c[nH]cn4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: RIZQLBBAPAZSIT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.48, ALogP 5.04, HBA 6, HBD 1, PSA 88.11, QED 0.41
Compound (SMILES): CC(=O)NCCN(Cc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1)C(=O)OCCF
InChIKey: WYFPDXBWSGJHGZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 702.18, ALogP 7.16, HBA 8, HBD 1, PSA 119.35, QED 0.15
Compound (SMILES): CCOC(=O)C(Cc1ncccn1)OC(=O)Nc1c(C)cccc1C
InChIKey: REWYYKRKDHMACN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.38, ALogP 2.82, HBA 6, HBD 1, PSA 90.41, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)c1
InChIKey: HTTAFUMOTSVYPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 533.55, ALogP 4.23, HBA 9, HBD 3, PSA 146.28, QED 0.26
Compound (SMILES): C[n+]1ccsc1Br
InChIKey: KEFUDFMHQALCMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 179.06, ALogP 1.34, HBA 1, HBD 0, PSA 3.88, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC3(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: SJZHZGGVKVRUSA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.44, ALogP 2.02, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccc[nH]2)cc1
InChIKey: QEHKQMKUOHODOY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.57, ALogP 5.29, HBA 3, HBD 1, PSA 54.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCCc2scc(Cc3cnc(C)nc3N)c2C)cc1
InChIKey: WNYYFUMDLGBIBZ-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.52, ALogP 3.31, HBA 6, HBD 2, PSA 90.13, QED 0.64
Compound (SMILES): CCc1cc(OC)c2nccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: FRYNOSFCEFAFOX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 576.58, ALogP 5.51, HBA 8, HBD 0, PSA 87.3, QED 0.27
Compound (SMILES): COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: JLHTUHPOTUETFI-USYHLRJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIP6
Assay: Displacement of [3H]-U69593 from calf cortex KOR receptor assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 398.5, ALogP 2.89, HBA 5, HBD 1, PSA 63.79, QED 0.78
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(OC2CC2)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: SDEGOHRADJRLTM-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.94, ALogP 3.62, HBA 10, HBD 1, PSA 117.58, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RXIBZUMVYIXZGT-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP -1.29, HBA 11, HBD 4, PSA 156.58, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1
InChIKey: FVPJVVCEMRSGLC-HLRQEUIKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: JNNWHJKTXGGXQH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 579.54, ALogP 4.42, HBA 9, HBD 2, PSA 137.49, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIKey: CGUQPMQRNKIUTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.48, ALogP 3.8, HBA 6, HBD 2, PSA 99.24, QED 0.46
Compound (SMILES): CO[C@@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FYVPPRJRSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1C)NC(=O)CNCc1ccccc1
InChIKey: WWGLLMVFGNXMSU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.45, ALogP 1.99, HBA 5, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(NC(=O)COc4ccc(C)cc4)c3)n2)cc1
InChIKey: PVFHGXLTPJHQHU-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.45, ALogP 4.74, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): O=C(O)c1ncnn1Cc1ccccc1
InChIKey: OPONPVIDLJXCCO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: ARVIFQNRWRAVNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 389.49, ALogP 3.07, HBA 7, HBD 4, PSA 124.69, QED 0.47
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC4CCCC4)CC[C@H]3[C@H]12
InChIKey: PIPOJVDJOIIPQF-DQAHANRYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 490.73, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1ccc(CNc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: ZGWPXZIGEVZFPQ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.81, ALogP 4.23, HBA 4, HBD 3, PSA 78.62, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCc4ccccc4)CC[C@H]3[C@H]12
InChIKey: OPCFSHNBTBUGHN-QVNHKTGWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 512.73, ALogP 5.76, HBA 5, HBD 2, PSA 75.99, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CSC(=S)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: PCEVLNPKSIWFQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 635.77, ALogP 3, HBA 12, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CEGOOTALFMAFPK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1[As]1SCCCS1)C(Cl)Cl
InChIKey: FTJHDSZOSNJYPG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.19
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(C)cc2F)c(F)c1
InChIKey: MRYMTBGEMJLVPK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.51, ALogP 5.36, HBA 4, HBD 3, PSA 91.32, QED 0.25
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C(C)(C)Sc1ccccc1.[Na+]
InChIKey: MGNRKARETYFCIC-KLFQEDKBSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 559.71, ALogP 1.92, HBA 8, HBD 5, PSA 171.13, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: JPOQAZCPBZGOHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.47, ALogP 4.32, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: QIOFYIWJXGFHEN-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.54, ALogP 3.68, HBA 7, HBD 4, PSA 164.4, QED 0.3
Compound (SMILES): CNCCCOc1ccc(CNc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: DFDIRTFHAHNKFQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 380.46, ALogP 5.22, HBA 4, HBD 2, PSA 42.52, QED 0.47
Compound (SMILES): CC(=O)N1CCc2cccc(Cl)c21
InChIKey: BHXYYYUKZXBDMJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 195.65, ALogP 2.25, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)c1
InChIKey: BOGAVACQQTXEQJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 53.62 nM (pChEMBL 7.269999980926514)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1
InChIKey: PQTQLUTZZMZVNJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.35, ALogP 6.45, HBA 3, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN4CC[C@H](O)C4)cc3)o2)cccc1-c1ccccc1
InChIKey: GIOBVKYXJYKQPI-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.63, ALogP 5.48, HBA 7, HBD 1, PSA 71.62, QED 0.31
Compound (SMILES): Cn1ncc2c(NC3CC(F)(F)C3)nc(NCC(N)c3cccnc3)nc21
InChIKey: VMURDPLZFLZNDJ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 374.4, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.61
Compound (SMILES): COCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SZLZBDNEVKHWNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 258.3, ALogP -0.29, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cnn(C(F)F)c2)cn(Cc2ccccc2F)c1=O
InChIKey: WECQKABGXMVKCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 290.89 nM (pChEMBL 6.539999961853027)
Descriptors: MW 546.51, ALogP 4.54, HBA 9, HBD 1, PSA 112.52, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: ATBIXCVKJSBACZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 421.53, ALogP 3.57, HBA 7, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3)c[nH]c12
InChIKey: CJVGETZWVRPNOL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.29, ALogP 2.4, HBA 3, HBD 2, PSA 61.54, QED 0.73
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: IKCHZDNFNSMGAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 977.18, ALogP 5.32, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCCCSC(=S)N2CCCCC2)c1
InChIKey: DYZJATMAKXXTLK-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 28720 nM (pChEMBL 4.539999961853027)
Descriptors: MW 464.65, ALogP 4.8, HBA 6, HBD 1, PSA 67.87, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(Cn3ncnn3)ccc2OC(F)F)c1
InChIKey: MPJTWPKWRMJJFD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.3, ALogP 2.39, HBA 7, HBD 0, PSA 74.95, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: LRJQZDPAGCKASQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.39, ALogP 3.25, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): Nc1ccc2ccc(OCCOCCOc3ccc4ccc(N)nc4c3)cc2n1
InChIKey: FEUMFBLIZRFUKY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C3CC3)ncc2OC)s1
InChIKey: MTQGGXYOGAWRLT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 397.46, ALogP 3.45, HBA 8, HBD 1, PSA 99.12, QED 0.68
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-VBQSJKFFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O[C@@H]1c2ccncc2N[C@H](c2ccccc2Cl)[C@H]1n1nnc2ccccc21
InChIKey: KQXDAEYDBNIDOE-VAMGGRTRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.83, ALogP 3.92, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): O=C(NC(C(=O)N1CCC[C@H]1CO)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CJECLTVINLBQFB-XEGCMXMBSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 550.5, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.38
Compound (SMILES): CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: ZNEJLAYTHUJTNM-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.33, ALogP 5.08, HBA 5, HBD 1, PSA 82.86, QED 0.54
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Cl
InChIKey: MBSRMYXDMKXOMK-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN3CCC[C@H]3CO)cc2C1=O
InChIKey: PVFFUFHZUZWTLH-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.52, ALogP 4.42, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: PGXOICMTTXBDAR-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 85.78 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.78, ALogP 4.39, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)NCCN(C)C)c5)c4C)nc23)C1
InChIKey: YZJMNRCVONRLKU-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 657.64, ALogP 3.92, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1.Cl
InChIKey: BVJIZEVEBFRYRD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccccc4)nn3)cc21
InChIKey: KNZBJGVIIFMHFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 343.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 307.12
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(Cl)cc3F)ccc2[nH]1
InChIKey: JMWFQHADDDVYES-LBPRGKRZSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.86, ALogP 4.59, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccnn5)c4)c3c2)c1
InChIKey: KSKBKDWCBRRZHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.52, ALogP 4.27, HBA 7, HBD 3, PSA 142.62, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)c(C)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: BOBOVZMIAKRHSA-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 460.5, ALogP 2.53, HBA 11, HBD 3, PSA 144.66, QED 0.38
Compound (SMILES): Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: QBYZTURIHNTHGN-KBPBESRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.4, ALogP 3, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: MSKLGIDYKLNWAR-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.84, HBA 6, HBD 0, PSA 85.53, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)COC3=O)s1
InChIKey: OAFPGJAMHFDCEQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.4, ALogP 2.84, HBA 8, HBD 1, PSA 103.3, QED 0.69
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIKey: PTRLTEDICLONKM-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.53, ALogP 3.81, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: SGQXDZKCCOUKLA-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: XXYSCSFZDSRAII-SWGQDTFXSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.39, ALogP 4.14, HBA 4, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): CC(C)[P+](Bc1ccc(O)cc1)(C(C)C)C(C)C
InChIKey: IWPSJBGJVJSJAU-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 265.17
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(OCCN(C)C)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: MSYRAHLXBROMQZ-QGZVFWFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.98, ALogP 3.38, HBA 6, HBD 1, PSA 65.48, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4ccc5cnccc54)c4cc[nH]c4n3)cc2)CC1
InChIKey: KIRYNZJGRHXCGJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.51, ALogP 3.79, HBA 7, HBD 2, PSA 77.9, QED 0.46
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccnc(C)c2)s1
InChIKey: IZSHOSXVIOTEAT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.4, ALogP 2.87, HBA 7, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIKey: QHMMCFZSSKKSHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.62, ALogP 3.87, HBA 10, HBD 2, PSA 128.68, QED 0.18
Compound (SMILES): O=C(NCC(O)CNCC1CCCC1)C1c2ccccc2-c2ccccc21
InChIKey: FTCRVUSVEFVGSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.49, ALogP 3.06, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)N(C)C(=S)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIKey: JQVNHCWNYOLYAZ-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.49, ALogP 2.33, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: AHCWMIWQLGTZKD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.53, ALogP 4.75, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc(N)nc4)cc3c21
InChIKey: YKMDODGZWBXBGH-CYBMUJFWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.42, ALogP 3.63, HBA 7, HBD 1, PSA 95.4, QED 0.52
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: GHICSFRZQKAEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9428 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): CC(=O)COc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1C#N)C2=O
InChIKey: HVJXRJWGYGBDNF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 249.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.4, ALogP 3.99, HBA 5, HBD 0, PSA 87.47, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1
InChIKey: HBAKENYGUBHMML-WUXMJOGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 51.57 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.34, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: XTEVOJBODQTKBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 621.59, ALogP 1.66, HBA 16, HBD 2, PSA 244.31, QED 0.12
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIKey: FQOJBQCMVKERQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.87, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): COC(=O)c1c(C)oc2ccc(OC(=O)COCc3ccccc3)cc12
InChIKey: OQOWJSXXNJIRGF-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.36, ALogP 3.65, HBA 6, HBD 0, PSA 74.97, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3o2)cn1
InChIKey: HDSKGWIFTUVXFC-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 567.66, ALogP 3.59, HBA 8, HBD 3, PSA 142.2, QED 0.24
Compound (SMILES): CC(C)(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C1CC1
InChIKey: HMBRZJOJUDQVDX-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.49, ALogP 3.48, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SGFVVFFHDWZBRU-FIEGQPMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1874.12
Compound (SMILES): Nc1cccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)c1
InChIKey: ABTMTWKRSRMVSB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 657.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.88, ALogP 2.95, HBA 8, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnccn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PCEUHOCLFROCIG-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): CC(C)=CCN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: UDGYPSOMOPHSEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 317.39, ALogP 4.08, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)C1
InChIKey: PDSVUIKLWZAQEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.36, ALogP 2.54, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](O)C2)s1
InChIKey: IAMXFFBJSAFZRT-UONOGXRCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.53, ALogP 3.69, HBA 9, HBD 2, PSA 119.35, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccncc3)c3cc(NC(C)c4ccccn4)ccc23)cc1
InChIKey: MRXUHJYRSPCTPF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 5.86, HBA 6, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccnc3)c(=O)c2cc1OC
InChIKey: NSVXWVYFDGDHNO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.03, HBA 6, HBD 0, PSA 73.66, QED 0.68
Compound (SMILES): COc1cn([C@@H](C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: WVQIDDPAQZTNTF-URXFXBBRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 535.98, ALogP 4.89, HBA 7, HBD 2, PSA 130.65, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCCl)c(=O)c2cc1F
InChIKey: KNXQUKKKMQRIRE-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.1, ALogP 6.6, HBA 5, HBD 1, PSA 50.16, QED 0.21