lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(-c3ccc4nccnc4c3Br)cn2)n1
InChIKey: HXQDBCZIIWDHRA-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays were conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) was incubated with the compounds of the Examples (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/mL BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions were stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals were read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data was analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 611.45, ALogP 4.14, HBA 9, HBD 1, PSA 118.79, QED 0.36
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCCN4C(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12
InChIKey: FFQZKGLSLQPVMU-XYOKQWHBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Biochemical Assay for CDK7: The ability of compounds to inhibit CDK7 kinase activity was tested in a TR-FRET assay using 5 nM of CDK7/CycH/MNAT1 obtained from Invitrogen, USA. Test compounds were pre-incubated with the kinase at room temperature for 60 min. After incubation, substrate mix [100 nM Ultra-light MBP (Perkin Elmer, USA) and 1 mM ATP (Sigma)] was added. The above reaction was stopped by the addition of 40 mM EDTA after 60 minutes of kinase reaction. 1 nM Eu-labelled antiphospho-MBP antibody [Perkin Elmer, USA] was added, mixed well and the fluorescence emission at 615 nm and 665 nm [excitation at 340 nm] was measured. The final DMSO concentration in the assay was 1%. For IC50 determination, appropriate concentrations were made by ⅓rd serial dilutions of 10 mM DMSO stock solution of test compound. All the fluorescence measurements were made in a Victor 3 Multilabel Counter [Perkin Elmer, USA]. The IC50 was determined by fitting the dose response data to sigmoidal curve fitting equation using GraphPad Prism software V5. To identify compounds that inhibit CDK7 irreversibly, time depended inhibition studies were carried by pre-incubating compound with the enzyme at three time points (20, 60 and 180 min) and carrying out assay as described above.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 629.81, ALogP 4.42, HBA 10, HBD 3, PSA 129.02, QED 0.26
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC/C=C/C(=O)N(C)C)cn2)c1
InChIKey: JKRQEZUHCSFNMK-VMPITWQZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Biochemical Assay: The ability of compounds to inhibit CDK7 kinase activity was tested in a TR-FRET assay using 5 nM of CDK7/CycH/MNAT1 obtained from Invitrogen, USA. Test compounds were pre-incubated with the kinase at room temperature for 60 min. After the incubation, substrate mix [100 nM Ultra-light MBP (Perkin Elmer, USA) and 1 mM ATP (Sigma)] was added. The above reaction was stopped by the addition of 40 mM EDTA after 60 minutes of kinase reaction. 1 nM Eu-labelled antiphospho-MBP antibody [Perkin Elmer, USA] was added, mixed well and the fluorescence emission at 615 nm and 665 nm [excitation at 340 nm] was measured. The final DMSO concentration in the assay was 1%. For IC50 determination, appropriate concentrations were made by ⅓rd serial dilutions of 10 mM DMSO stock solution of test compound. All the fluorescence measurements were made in a Victor 3 Multilabel Counter [Perkin Elmer, USA]. The IC50 was determined by fitting the dose response data to sigmoidal curve fitting equation using GraphPad Prism software V5. To identify compounds that inhibit CDK7 irreversibly, time depended inhibition studies were carried by pre-incubating compound with the enzyme at three time points (20, 60 and 180 min) and carrying out assay as described above.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 4.15, HBA 5, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): OCCOCC1CN(Cc2ccc(-c3ccc(-c4cc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)C1
InChIKey: SINBPCNATYYQLK-OMRVPHBLSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: In Vitro pAMPK1 Kinase Activation Assay: Compound effect on AMPK enzyme activation was determined in a cell-free format with a 12-point concentration curve. The ADP-Glo detection system was used to determine phosphorylation of a SAMS peptide substrate. Recombinant AMPK α1/β1/γ1 complex was pre-activated by phosphorylation with CAMKK2 followed by incubated with compound for 15 minutes prior to the SAMS phosphorylation reaction. Activity curves and EC50 values were fitted by interpolation to an ATP:ADP standard curve as indicated by the ADP-Glo manufacturer using Prism software.
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 592.09, ALogP 3.9, HBA 8, HBD 3, PSA 109.3, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: VNLKFJQXFQZSAD-JOCHJYFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.61, ALogP 4.34, HBA 5, HBD 4, PSA 105.39, QED 0.35
Compound (SMILES): COC/C=C/C(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1
InChIKey: SISWNQFWTSKWLM-QPJJXVBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Biochemical Assay: The ability of compounds to inhibit CDK7 kinase activity was tested in a TR-FRET assay using 5 nM of CDK7/CycH/MNAT1 obtained from Invitrogen, USA. Test compounds were pre-incubated with the kinase at room temperature for 60 min. After the incubation, substrate mix [100 nM Ultra-light MBP (Perkin Elmer, USA) and 1 mM ATP (Sigma)] was added. The above reaction was stopped by the addition of 40 mM EDTA after 60 minutes of kinase reaction. 1 nM Eu-labelled antiphospho-MBP antibody [Perkin Elmer, USA] was added, mixed well and the fluorescence emission at 615 nm and 665 nm [excitation at 340 nm] was measured. The final DMSO concentration in the assay was 1%. For IC50 determination, appropriate concentrations were made by ⅓rd serial dilutions of 10 mM DMSO stock solution of test compound. All the fluorescence measurements were made in a Victor 3 Multilabel Counter [Perkin Elmer, USA]. The IC50 was determined by fitting the dose response data to sigmoidal curve fitting equation using GraphPad Prism software V5. To identify compounds that inhibit CDK7 irreversibly, time depended inhibition studies were carried by pre-incubating compound with the enzyme at three time points (20, 60 and 180 min) and carrying out assay as described above.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 445.52, ALogP 4.23, HBA 5, HBD 3, PSA 109, QED 0.43
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc(O)c2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: AJZGJNLAFXISNE-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.4, ALogP 3.8, HBA 6, HBD 2, PSA 85.77, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-n2c(C)nc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: IMZADADWXYBMMD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.66, ALogP 4.45, HBA 6, HBD 3, PSA 108.36, QED 0.3
Compound (SMILES): COc1cccc(CN(CCCCc2ccccc2)CCCC(C)C)c1OCc1ccccc1
InChIKey: DSZDXSCWGPYJPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.67, ALogP 7.54, HBA 3, HBD 0, PSA 21.7, QED 0.22
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCCc1ccccc1
InChIKey: PSNXCVDXVFRQFK-BZUAXINKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 279.38, ALogP 0.8, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NC2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: HRIBNQDCZPITDK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 527.99, ALogP 5.21, HBA 7, HBD 4, PSA 116.24, QED 0.31
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: YWUCEUICJFTKSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 83.23 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): COc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: USJUPOQTPOFLDF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 14.61 nM (pChEMBL 7.829999923706055)
Descriptors: MW 317.35, ALogP 3.08, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3cncc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: FXPMQBFDLHJZNA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 3.26, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): COC(=O)c1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: USOJPABECAQUJW-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.37, ALogP 3.84, HBA 5, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(O)ccc3o2)cc1C
InChIKey: TYDGNTUSAUMVIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3374 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.32, ALogP 3.37, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC(=O)N/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](NC(C)=O)O2
InChIKey: RCEWLGWTZHROAQ-WWTANLFGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) fluorescence based analysis
Measurement: IC50 = 78850 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.39, ALogP 2.18, HBA 6, HBD 4, PSA 117.12, QED 0.6
Compound (SMILES): Cc1ccc2c(cnn2C(=O)c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: QKJCREHZGITZMY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 321.16, ALogP 4.05, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(C)=O)c1
InChIKey: YXOLXXJAPOQESQ-ADHNFCLRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 480.95, ALogP 2.47, HBA 7, HBD 2, PSA 108.55, QED 0.33
Compound (SMILES): O=C1NC(NC2C3CC4CC(C3)CC2C4)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GEJSQZULGDKBQV-IUXPMGMMSA-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 378.5, ALogP 3.54, HBA 5, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZMNNVXOCKLSJFK-JJKRMTNNSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 4775.53
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(NC(=O)C3CC3)c21
InChIKey: AFMFMUZIPUTSGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 600.75, ALogP 5.08, HBA 10, HBD 2, PSA 127.04, QED 0.2
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(C(=O)COc1ccc(C(=O)NO)cc1)CC3
InChIKey: NVKABCISIRNZDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.4, ALogP 2.52, HBA 6, HBD 2, PSA 101.24, QED 0.51
Compound (SMILES): CO[C@H]1C[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])C1
InChIKey: AYDHAOVOPVDTSV-VOQIQHNXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 995.6, ALogP 8.32, HBA 14, HBD 3, PSA 193.73, QED 0.09
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4scnc4c3)oc12
InChIKey: CXIWPRAOWYSIRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.51, ALogP 5.39, HBA 6, HBD 1, PSA 56.52, QED 0.36
Compound (SMILES): COC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GBUBWTJMDIZQJI-FQEVSTJZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 518.95, ALogP 3.78, HBA 9, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): COCCOc1cc(-c2cn(C)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: RFFXZSGAQDJMGT-QHCPKHFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.5, ALogP 2.88, HBA 8, HBD 1, PSA 96.73, QED 0.54
Compound (SMILES): COc1ccc2c3c1-c1ccccc1CC3NCC2
InChIKey: MHHVBPCYYCUVPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C stably expressed in human T-REx-293 cells measured after 60 mins by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DMHUURDTAWQEKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.35, ALogP 5.06, HBA 5, HBD 5, PSA 142, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)CF)nc21
InChIKey: BMUZFAHXXOQNOQ-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 = 3004 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.35, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-RFCCKVQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccc(OC(F)(F)F)cc1
InChIKey: BBJGRTSVZCXGOO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.87, ALogP 5.49, HBA 6, HBD 1, PSA 101.78, QED 0.33
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2c(O)cccc12
InChIKey: RMDVIIZPRLZSOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 252.27, ALogP 2.22, HBA 3, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3cc(OC)ccc3c2)cc1
InChIKey: QYSYGMMICUIDPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 11635 nM (pChEMBL 4.929999828338623)
Descriptors: MW 344.41, ALogP 5.1, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccncc4)c3)n2)cc1
InChIKey: CDBIQQFEXRTHIG-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 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.41, ALogP 3.82, HBA 7, HBD 1, PSA 99.37, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C(F)(F)F
InChIKey: SICGGPLLGHZPFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.35, ALogP 3.73, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OXRUITVGDUBBCK-OOGWLWLJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.28, HBA 4, HBD 3, PSA 75.16, QED 0.28
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ANNLFDUPFAFPFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 496.58, ALogP 4.69, HBA 4, HBD 0, PSA 39.68, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OC[C@H]2C1
InChIKey: HKCSRGQGNGOUGG-MRXNPFEDSA-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.92, ALogP 3.78, HBA 4, HBD 1, PSA 61.46, QED 0.64
Compound (SMILES): O=C(NC1CC1)c1ncc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc1OC(F)F
InChIKey: ZMNVPNNTSQXNLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 866.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.48, ALogP 2.6, HBA 8, HBD 1, PSA 90.22, QED 0.51
Compound (SMILES): COCCNCc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: UBQHRHWYXDYLLB-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/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 469.55, ALogP 3.89, HBA 8, HBD 1, PSA 81.63, QED 0.41
Compound (SMILES): O=C(CCNC1=NCc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: HAFNEJXWPGPHDP-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.36, ALogP 2.58, HBA 5, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): CC(=O)N1CCc2cc(F)ccc21
InChIKey: DHAILVVDOCGESK-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 179.19, ALogP 1.73, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CC(=O)c1sc(N/N=C/c2cc3ccccc3[nH]2)nc1C
InChIKey: FGVPSJWTYNXBIO-LZYBPNLTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.37, ALogP 3.58, HBA 5, HBD 2, PSA 70.14, QED 0.44
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIKey: TUILAXWMJXUEHM-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 650.12, ALogP 5.99, HBA 6, HBD 1, PSA 78.01, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(F)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: AURNDDULFPVVJP-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 529.53, ALogP 3.55, HBA 9, HBD 2, PSA 137.49, QED 0.37
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(C#N)c5)cc4n3)cc2)CC1
InChIKey: CCGXVBNEOBMIIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.53, ALogP 5.72, HBA 5, HBD 1, PSA 64.84, QED 0.46
Compound (SMILES): COc1ccc(C(C(=O)NCCc2ccccc2)N(Cc2cccs2)C(=O)CCl)cc1
InChIKey: USWGKZRLKQJMFF-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457, ALogP 4.42, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: NMSUYHDCCLRIQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.54, ALogP 4, HBA 6, HBD 1, PSA 100.43, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: LVHMEOMYGFPCIV-CLNRVIFCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity of WDR5 (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1950.23
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCCCN4CCOCC4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: IMJBQADNBJAFMJ-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 559.67, ALogP 2.8, HBA 9, HBD 5, PSA 140.74, QED 0.22
Compound (SMILES): C[C@H](CCO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HCGGSBIRHQIPEO-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.4, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C(N)=O)c2)cc1
InChIKey: IKIMZJGEAUIWCM-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.25, ALogP 3.19, HBA 2, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: UITNGRDMCGDKRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.63, ALogP 5.8, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: KWKUQIGZCGTGDS-FIBGUPNXSA-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.36, ALogP 2.42, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): N#Cc1ccc(COc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: FWXBTQGHLLOQET-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.61, ALogP 4.55, HBA 9, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2c(-c3ccc4[nH]ncc4c3)ncc3c2ccn3CC2CCNCC2)cc1
InChIKey: ZSSZGUICGAINIY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.53, ALogP 5.12, HBA 5, HBD 2, PSA 82.32, QED 0.41
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C(F)F)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: ICMNUPNLBNFMPA-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 427.82, ALogP 3.86, HBA 8, HBD 1, PSA 99.12, QED 0.6
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)nn23)cc1OC
InChIKey: IZQQHYQEKBFWAG-GOSISDBHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.54, ALogP 3.4, HBA 7, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): COc1nnc(NC(=O)c2cn3ccnc3cc2-c2c(F)cccc2OC)s1
InChIKey: HVUYGWPWXOLBPR-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 399.41, ALogP 3.26, HBA 8, HBD 1, PSA 90.64, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(-c3cccnc3)c(CCNC(C)=O)c2c1
InChIKey: CFGHRXKSIXDKBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 309.37, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)CNCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: APVNDFLPALAYNQ-NRFANRHFSA-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc(OC(F)F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1
InChIKey: ZMBSAWZVPVEUPP-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 490.49, ALogP 2.32, HBA 8, HBD 2, PSA 130.75, QED 0.52
Compound (SMILES): O=C1CCC(n2cnc3ccccc32)C(=O)N1
InChIKey: BAKPTAUWMLOPKZ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 229.24, ALogP 1.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc([S@+]([O-])CC(=O)O)cc2)c1
InChIKey: XIDMKNUCSPAINJ-PGUFJCEWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.66, ALogP 4.56, HBA 6, HBD 1, PSA 112.96, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Br)ccc3n2C1c1ccco1
InChIKey: JLAGTRAWFFPWEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.25, ALogP 4.24, HBA 6, HBD 1, PSA 69.29, QED 0.66
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)cc12
InChIKey: HJNVQMMPBPLKON-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 215.26, ALogP 1.52, HBA 3, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): COc1cc(C(=O)n2ccc3cccnc32)ccc1O
InChIKey: STVULEURGKZFBF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 268.27, ALogP 2.44, HBA 5, HBD 1, PSA 64.35, QED 0.77
Compound (SMILES): O=C(CCl)NC1CCCC2CCCCC21
InChIKey: ZYTMYJLOPMTHHT-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA expressed in Escherichia coli NiCo21 using UNAG and PEP as substrate preincubated for 30 mins in presence of UNAG followed by PEP substrate addition and measured after 15 mins by malachite green based colorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 229.75, ALogP 2.7, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(N)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIKey: MOFCYMVJTYLMDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 536.62, ALogP 2.55, HBA 9, HBD 4, PSA 189.35, QED 0.34
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZWNZXBQQZDZJGU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 489.54, ALogP 7.75, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CC(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: UMZNDXHSSBJFBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 395.42, ALogP 2.56, HBA 6, HBD 3, PSA 104.04, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C3=C/CCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: AVDVBBKZBWMYET-BIMFAAKUSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.55, ALogP 8.05, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MESYGUCCDFFLBX-RQXXJAGISA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.51, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cnccn1
InChIKey: FXSRMJQXOZPUCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 19.61 nM (pChEMBL 7.710000038146973)
Descriptors: MW 363.44, ALogP 3.9, HBA 5, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): Brc1cc(Br)cc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2Br)c1
InChIKey: NQCDLMAVINKETD-PZJWPPBQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 543.14, ALogP 6.39, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): COc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: XPNXOIYPVOPZCH-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 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.35, ALogP 1.28, HBA 7, HBD 1, PSA 90, QED 0.6
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(Br)cc12
InChIKey: KCEWUJXJXVCTRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.14, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: UYOIKJXDOCRFAZ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 659.42, ALogP 5.2, HBA 11, HBD 4, PSA 159.68, QED 0.04
Compound (SMILES): Oc1ccc(-c2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)cc1
InChIKey: JYQTWTQZMIWHQL-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChIKey: MPEPSOPXQDGEHP-MJHMFWKOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.7, ALogP 4.46, HBA 7, HBD 3, PSA 119.08, QED 0.46
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC(=O)N[C@@H](Cc4ccccc4)C(=O)OC(C)(C)C)cc3o2)cc1
InChIKey: XAWFXAPFQYDPBV-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 618.64, ALogP 5.36, HBA 10, HBD 3, PSA 164.84, QED 0.17
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4cnc(C(F)(F)F)nc4)NC3=O)cc21)C(C)(C)C
InChIKey: QKBGBAQNHIOGTR-WSVYEEACSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.46, ALogP 3.54, HBA 6, HBD 2, PSA 105.03, QED 0.62