lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)c1ccc(O)cc1
InChIKey: CJSPKWYQSAWBRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 341.59, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN1CCC(Cc2ccccc2)CC1)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(N)=O
InChIKey: XRASDHDXDQTYSL-GECUSOFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 980.27, ALogP 2.32, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1nc(C(F)(F)F)ccc21
InChIKey: PIXWCBMQQPCSBB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.35, ALogP 3.56, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-DCDZALELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1cccc(F)c1
InChIKey: GZYBUDWDRHFVAM-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: IQZLAXNGIATBBF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 806.81, ALogP 3.21, HBA 13, HBD 5, PSA 222.54, QED 0.06
Compound (SMILES): COc1cc(Cl)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: JTGSJMZYBJITSC-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.12, ALogP 5.21, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(F)c(c1)OC/C=C\CN2
InChIKey: BDHBQDNRGYSHLX-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.39, ALogP 2.86, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): Cc1c(C(=O)Oc2cc(OCc3cccc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIKey: RMASIZXOUPNHBB-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 118.12 nM (pChEMBL 6.929999828338623)
Descriptors: MW 557.05, ALogP 5.43, HBA 7, HBD 3, PSA 111.81, QED 0.17
Compound (SMILES): Cc1ccc(-n2c(=O)c3nn(C)cc3c3ccc(C(F)(F)F)nc32)cn1
InChIKey: UVXHOXAMAPCXLH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.31, ALogP 2.99, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: HWKKKYKEHLRWPW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.76, ALogP 2.88, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: XOCKWBJNBUYYAL-SZIFGRNDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.14, ALogP 4.92, HBA 8, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): CCc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: FFAHSLPUPVRKKW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 4.46, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIKey: RVMTZFITEDYMDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 442.59, ALogP 2.38, HBA 6, HBD 1, PSA 76.34, QED 0.64
Compound (SMILES): Cc1c(Nc2cc(Cc3cc(F)cc(Cl)c3)ccn2)cccc1C(=O)NCCO
InChIKey: TUUHJVYGPOYFCS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.88, ALogP 4.24, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)cc1OC
InChIKey: ZTBXLTPHIFJWNV-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.75, HBA 5, HBD 1, PSA 59.61, QED 0.48
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: PBDUQEQEKOTJMK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 385.47, ALogP 1.08, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 5.204 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3984.46
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIKey: IDPSPBMOUVPZMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.98, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): Cc1cc(-c2nccn2CC2CCNCC2)cn(C)c1=O
InChIKey: XUMDACVGYMZGMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 1.56, HBA 5, HBD 1, PSA 51.85, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)N1CCC(NC(=O)c2cc(O)c(O)c(O)c2)CC1
InChIKey: VFOVFUFBPQIPOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.4, ALogP 1.85, HBA 6, HBD 4, PSA 119.33, QED 0.6
Compound (SMILES): CN1CC(F)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: YXQCOSKWQAQJJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.78, ALogP 4.13, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2N2CCC2)c1
InChIKey: CKGMEGPPDJEYIK-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 477.61, ALogP 5.55, HBA 6, HBD 1, PSA 76.82, QED 0.44
Compound (SMILES): Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)CC2
InChIKey: HUMHHOMYRXBBQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: In Vitro Enzyme Activity: Reagents:Base Reaction Buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOCompound Treatment:The test compound was formulated into a 10 mM stock solution in DMSO, which was diluted into 10 concentrations in 3-fold degression, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final concentration of the substrate: 20 μMExperimental Operations:1. The substrate was dissolved in a freshly prepared base reaction buffer.2. A desired coenzyme was added to the above substrate solution.3. The kinase was added to the substrate solution and mixed slowly.4. The solution of the test compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. 33P-ATP (specific activity of 10 μCi/μl) was added to the reaction solution to initiate the reaction.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants was placed onto a P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash off the unbound phosphate, and then the filter paper was dried.9. The radioactivity remaining on the filter paper was determined.10. Kinase activity data was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.55, ALogP 4.5, HBA 7, HBD 0, PSA 81.73, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]cnc2c1
InChIKey: WAUFXRACWQZFRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 362.48, ALogP 3.6, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): O=C1Nc2cccc(OC3CCOCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: MLNIWJTYHTVNRA-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: QCWUBNAMJPVENK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.59, HBA 7, HBD 2, PSA 89.64, QED 0.56
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: QGAFEUYOLJZRJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.62, ALogP 4.31, HBA 4, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C#N)cc1)C(N)=O)C(C)(C)C
InChIKey: MECAIZNWBHITPN-AKHDSKFASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.53, ALogP -0.42, HBA 6, HBD 4, PSA 165.62, QED 0.43
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(Cl)cc(Cl)c1
InChIKey: WFHIFUSWBIGIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.29, ALogP 4.98, HBA 6, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.16, HBA 7, HBD 1, PSA 99.16, QED 0.91
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc12
InChIKey: XKVFDDIXOYOVQG-MZJWZYIUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.51, ALogP 5.26, HBA 9, HBD 1, PSA 106.93, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCNCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: LDWUDAGYQNRJLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1337.5 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.54, ALogP 2.98, HBA 8, HBD 4, PSA 108.27, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: DMXFDSRLANIDMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.5, ALogP 4.89, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1OC
InChIKey: SNLWMWQNJTVWKD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.37, ALogP 2.43, HBA 6, HBD 2, PSA 105.01, QED 0.74
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccccc3)c2)n1
InChIKey: XOBKVBMMKFMAHS-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 2.98, HBA 6, HBD 3, PSA 79.3, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCN(C)CC3)nn2)c2ncn(C)c2n1
InChIKey: ZBEZUWVXDAVTSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.51, ALogP 2.62, HBA 11, HBD 1, PSA 120.91, QED 0.48
Compound (SMILES): C[C@H](CCc1nnn(C(C)(C)C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: FVPAYNUJAWQWEQ-QZRDBKIZSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.69, ALogP 6.14, HBA 5, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): COc1cc(CNCCO)nc(Nc2ccccc2)n1
InChIKey: JIXXYAKFEJYLOZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 274.32, ALogP 1.31, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: IRASNKAESFOEJA-RGXPITOMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.54, ALogP 0.35, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c23)c1
InChIKey: QJBBRIGNNQUHMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 617.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 653.67, ALogP 7.97, HBA 7, HBD 3, PSA 135.45, QED 0.1
Compound (SMILES): O=C1Nc2cccc(OCc3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: AYAMKFWZGNSMAP-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): Cc1cn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CC(C)(C)C2
InChIKey: GSZSEVDXKSKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.4, ALogP 3.12, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1nccs1
InChIKey: LNYDQACVZRTKLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.55, ALogP 3.4, HBA 11, HBD 2, PSA 110.45, QED 0.42
Compound (SMILES): O=C(NC(CO)CO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: SCCOZMLHPTZJDA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.44, ALogP 3.52, HBA 5, HBD 4, PSA 94.48, QED 0.43
Compound (SMILES): C=CC(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: OUKCIICNVPFKMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.51, ALogP 3.49, HBA 8, HBD 1, PSA 100.39, QED 0.38
Compound (SMILES): Cn1c(=O)[nH]c2nc(NCCc3c[nH]c4ccccc34)n(Cc3ccc(Cl)cc3)c2c1=O
InChIKey: LQNVQESBMUMMBD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.91, ALogP 3.26, HBA 6, HBD 3, PSA 100.5, QED 0.37
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(CCO)c(=O)n3C2CCCC2)c(C)c1
InChIKey: ZONKAPUHXRZJRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 382.46, ALogP 3.37, HBA 7, HBD 2, PSA 81.31, QED 0.68
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: SXTFUZBFSUCMKL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.41, ALogP 4.51, HBA 4, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C(NCCc1cc2ccccc2[nH]1)c1nc2ccc(O)cc2s1
InChIKey: KHMMHQOQFVRTHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of GFP/RFP-fused tau oligomerization in human SH-SY5Y cells incubated for 2 hrs by FRET assay
Measurement: EC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.4, ALogP 3.46, HBA 4, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): O=c1c2nn(CC3CC3)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: STOUODMFHOMKAG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.81, ALogP 3.8, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: RXABGCFSEVZQBM-MHZLTWQESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 597.12, ALogP 5.39, HBA 5, HBD 5, PSA 131.99, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: ICPHKZLBAURQRK-HFTRVMKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.54, ALogP -0.44, HBA 9, HBD 5, PSA 212.51, QED 0.22
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: UAUVYKYAXVVDQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AJFSBSKVKGMPOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.7
Compound (SMILES): C#CCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIKey: LLIGKJMHUYHNDA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 3.37, HBA 7, HBD 2, PSA 89.64, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CC#N)c1=O
InChIKey: OKCCLFRCPHYBHJ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.95, ALogP 3.26, HBA 8, HBD 2, PSA 113.43, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIKey: FPGYRUGRVHDXML-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.49, ALogP 2.53, HBA 9, HBD 2, PSA 132.78, QED 0.28
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HUENEYZWSGTTKF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.66, ALogP 2.31, HBA 9, HBD 3, PSA 135.81, QED 0.24
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: CZSLYGYSXHUYPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 400.48, ALogP 4.8, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: HXBQALLQJSSEOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 505.64, ALogP 3.76, HBA 7, HBD 3, PSA 97.16, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(F)c1
InChIKey: SGTYXHKJFHGFDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.69
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)C3)cc2)n1
InChIKey: QAEUYPCMUSLGAP-MYBXMLRASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 429.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 569.67, ALogP 4.53, HBA 8, HBD 2, PSA 129.65, QED 0.36
Compound (SMILES): N[C@@H]1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: JTIWPTIGAVIWDG-HXUWFJFHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.52, ALogP 3.56, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): Cc1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: WNZDTSXRYNKCJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.48, ALogP 4, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: UFIVCZRQWPHPTL-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.5, ALogP 2.64, HBA 9, HBD 3, PSA 109.23, QED 0.43
Compound (SMILES): Cc1cc(Nc2cc(N3CCNCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: XIRIJHPESRRPNP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human recombinant RIPK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.52, ALogP 2.75, HBA 8, HBD 5, PSA 122.89, QED 0.39
Compound (SMILES): NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: XNHSKDSYXAGJAH-FWWHASMVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.36, ALogP -3.54, HBA 9, HBD 6, PSA 224.97, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: HHDDBQCFKUYHIS-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 defatty-acylation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.87, ALogP 8.41, HBA 5, HBD 4, PSA 99.69, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: YIHHPOFGPDTBQI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: JMHMXXRGFVSUJL-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: WUHUUWUXBJPINR-BHPDIFKMSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.7, ALogP 0.58, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: GFRXCTJZAYPXGE-NDKUEENFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 631.57, ALogP 5.28, HBA 9, HBD 3, PSA 96.09, QED 0.15
Compound (SMILES): COc1cc(C(=O)N2CCC(c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PXFIGAQEXLTGJY-ZSXPQNSQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 865.04, ALogP 6.78, HBA 10, HBD 5, PSA 164.66, QED 0.07
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1OCCN(C)C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: ODTDAIBUJSWLRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.57, ALogP 2.78, HBA 11, HBD 2, PSA 137.21, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WFDSFLMOZWXQMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 373.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.54, ALogP 4.2, HBA 7, HBD 2, PSA 114.95, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: VCIHNBQVWBCDIL-QAVVUGRASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1152.37
Compound (SMILES): COc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1
InChIKey: MDGTTXDVZGRPBW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.32, ALogP 3.51, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: JAKSQHUPAOGSMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): COc1ccc(F)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: UTWLDWAFEKZNCC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 incubated for 90 mins by colorimetric assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 763.83, ALogP 6.74, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1cccc3ccccc13)C(=O)NCC(=O)O2
InChIKey: IQKOKBCGYSCUAD-FVVLAJERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length wild type PI3Kalpha (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 612.77, ALogP 2.27, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: KXIIVBZFMTXHRP-UPVQGACJSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.55, ALogP 2.96, HBA 5, HBD 2, PSA 59.83, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cc1OC
InChIKey: OMYXNCDBJUXQTP-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.51, ALogP 3.87, HBA 6, HBD 3, PSA 122.41, QED 0.36
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](C)O
InChIKey: QPXLZMVVZPIUBO-WYWGOEFDSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 expressed in baculovirus infected insect cell using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.54, ALogP 4.07, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: UDIPODUBKZCRNL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.55, ALogP 5.59, HBA 6, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3s2)cc1
InChIKey: LMXXQTRUQMEVPV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): C[C@@H](COCCC(=O)N1CC2CN(c3ncc(C(=O)NO)cn3)CC2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XDYFJQYDGBNPLO-GRTSSRMGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 540.5, ALogP 0.5, HBA 10, HBD 4, PSA 165.67, QED 0.2
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Br)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CXAMMFRWCIAQIL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.39, ALogP 4.03, HBA 5, HBD 1, PSA 65.9, QED 0.7
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(Cl)s2)c2oc3ccccc3c12
InChIKey: JVFLZEWHZPNKIY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.75, ALogP 6.19, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)OCC2CCN(Cc3ccccc3)CC2)(c2ccccc2)C1
InChIKey: UBZUHSYFSNXAAB-SJARJILFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 806.96, ALogP 6.49, HBA 9, HBD 4, PSA 144.43, QED 0.09
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-ZVDSLUNQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): COc1cc(C2CCCNC2)ccc1C(F)(F)F
InChIKey: WIIIJJKJMZLUFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 1, PSA 21.26, QED 0.88