lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)oc2c1
InChIKey: QFSRISILVMLDHT-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 503.53, ALogP 1.9, HBA 9, HBD 1, PSA 131.11, QED 0.4
Compound (SMILES): CCNc1nc(N)nc2cc(-n3cccn3)cnc12
InChIKey: UWRQITGIQFHSMR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 255.28, ALogP 1.22, HBA 7, HBD 2, PSA 94.54, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: KUHFSOMJOLGPCY-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cn1c(=O)ccn(Cc2nc(-c3cccc(O)c3)cs2)c1=O
InChIKey: IFAALKPZNHRCBW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.42, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1C
InChIKey: KXNZHHSQNDBDPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.51, ALogP 4.81, HBA 7, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OCC(=O)O
InChIKey: VXBVSCMZTWNXET-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 COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.39, ALogP 3.75, HBA 4, HBD 1, PSA 87.15, QED 0.7
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC[C@@H](F)C6)CC5)nc4c3F)c12
InChIKey: LHGQLRXLQMZVKX-WWDZGPRUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 654.16, ALogP 6.04, HBA 9, HBD 2, PSA 103.33, QED 0.25
Compound (SMILES): Cc1cc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc(C(F)(F)F)c1
InChIKey: KPDNRBOZALCFHR-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)-c2ccccc2CCC3)C1
InChIKey: AGVGOCHGKRMMQH-BOXHHOBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 4.73, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: XDCJXTNEYNEENX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(F)c2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: PAFXRWMDGHNWSH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2387.81 nM (pChEMBL 5.619999885559082)
Descriptors: MW 498.97, ALogP 2.93, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: PHPSGNYYCYYXHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.44, ALogP 3.94, HBA 6, HBD 1, PSA 94.17, QED 0.36
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(F)c2F)o1
InChIKey: VIYNHFVZULWLSU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.58, ALogP 4.36, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC4CCOC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: WAVGXEMZTAFUCY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.57, ALogP 3.9, HBA 10, HBD 4, PSA 126.83, QED 0.28
Compound (SMILES): Cc1cc(CN2C(=O)N(c3ccc(C(F)(F)F)cc3)C(C)(C)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KGBPUGNYBQXJGY-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 COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.49, ALogP 5.31, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3F)c2)cc1
InChIKey: BNSGEXRKFYDPIN-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-SVSAJMPUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N(CCO)CCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: ZLHPIMJTCUBOAL-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.44, ALogP 1.25, HBA 8, HBD 2, PSA 118.51, QED 0.62
Compound (SMILES): COc1ccc2[nH]nc(CCN(C)C)c2c1
InChIKey: CPSSYKFYAHONTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIKey: TVMRKOUIJDMMFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 104.11 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.41, ALogP 2.33, HBA 7, HBD 3, PSA 110, QED 0.64
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3F)nc(NCC3(N)CC3)nc21
InChIKey: JFBJVOHCPCZOQV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(Cl)c1
InChIKey: ODBDBMXVJIBLEY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.7, ALogP 0.46, HBA 4, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H](C)CO
InChIKey: LRRMSBQHICMFIV-GOSISDBHSA-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 = 188.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.54, ALogP 4.73, HBA 5, HBD 2, PSA 59.95, QED 0.5
Compound (SMILES): CC(C)c1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: IMQMMJYORCVTET-KEOWANKRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.65, ALogP 7.15, HBA 2, HBD 2, PSA 46.06, QED 0.41
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H]2[C@H](CO)[C@@H]2C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LLNURPOWMDHYAG-NDBXHCKUSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 562.51, ALogP 5.56, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VZPXSEYTSFPPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCCF
InChIKey: SMOUXXKBECLANC-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 516.6, ALogP 3.12, HBA 10, HBD 3, PSA 143.79, QED 0.31
Compound (SMILES): COc1nn([C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIKey: YXWHISHHLLHZOG-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa by absorbance based analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.98, ALogP 4.9, HBA 7, HBD 2, PSA 127.59, QED 0.29
Compound (SMILES): CCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: OPVKFGSBWZTAPU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: DGJWOUVPJXGQHZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.75, ALogP 2.79, HBA 11, HBD 4, PSA 170.66, QED 0.13
Compound (SMILES): CCOC(=O)C1=C(C)N(CCC2CCN(Cc3ccccc3)CC2)C(=O)NC1c1coc2c(Cl)cc(Cl)cc2c1=O
InChIKey: PCEFDTXXUQXRHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured Ellmans method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 598.53, ALogP 6.31, HBA 6, HBD 1, PSA 92.09, QED 0.31
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCOCC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: AMUDMWQYJMAZGP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 674.72, ALogP 5.61, HBA 8, HBD 2, PSA 110.09, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2cncc(Cl)c2)cc1F
InChIKey: DAMRICVJBBLZFO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 232.65, ALogP 3.41, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)NCCO)C4)cc1F)(C3)C2
InChIKey: DWOMMAZLURRZKO-IXMACJLESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 514.64, ALogP 3.66, HBA 4, HBD 4, PSA 110.77, QED 0.46
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: HLHIBKQQUQBPKU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1
InChIKey: ACZZXYDKMNROMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.41, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CCCc3ccccc3)C2=O)c1I
InChIKey: QLPZNJWLUYAAEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.33, ALogP 2.8, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCC(=O)NO)c12
InChIKey: OABQDWQBXSGEDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.52, ALogP 4.26, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): Cc1ncc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)s1
InChIKey: IPENTVHFINUVIU-JTQLQIEISA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.43, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: VLBXKHLNVGTPFC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.39, ALogP 2.49, HBA 7, HBD 1, PSA 77.12, QED 0.76
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: CBYHAEJFNJOBTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 4.62, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): CN(C)C(=O)C(NS(=O)(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSNCTIGQXVWPDO-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.49, ALogP 5.5, HBA 3, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)oc2c1
InChIKey: RVPFAYZZGKECRY-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.47, ALogP 2.02, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Br)c[nH]c12
InChIKey: PBWSNWNCNXLSKA-KKIGFEGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: FOQRTFBODRTNCT-BUZMGHMJSA-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 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.59, ALogP 3.32, HBA 7, HBD 4, PSA 116.22, QED 0.36
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: CJUARKYQFZUURR-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 583.67, ALogP 4.01, HBA 8, HBD 3, PSA 123.32, QED 0.28
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc([N+](=O)[O-])cc3)O2)nc(N2CCOCC2)n1
InChIKey: ANXIJXWLHRFJMM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): COc1ccc(-c2nn([C@@H](C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: ZNCDEDBKQOCMSJ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.95, ALogP 5.22, HBA 9, HBD 1, PSA 109.56, QED 0.34
Compound (SMILES): COc1ccc2c(c1Nc1cccc(C(F)(F)F)c1)CN(C#N)C2
InChIKey: GCTSHJXOIFKTDC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.31, ALogP 4.25, HBA 4, HBD 1, PSA 48.29, QED 0.85
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3nsnc23)c2ncccc2c1
InChIKey: KZWWEGJMYGYLRS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at SDF-1-activated CXCR4 (unknown origin) overexpressed in human U2OS cells preincubated for 30 mins followed by SDF-1 addition measured after 5 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.43, ALogP 3.05, HBA 7, HBD 1, PSA 94.07, QED 0.59
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: ZCOPIRBPZIGHDU-CYZZXXEPSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 767.36, ALogP 5.34, HBA 10, HBD 2, PSA 141.89, QED 0.17
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(=O)N(C)C)cccc34)CC2)s1
InChIKey: ZUTGATJOERBTMC-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.71, ALogP 2.08, HBA 11, HBD 2, PSA 149.96, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: TTZBZGQUWLDZQN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 821.89, ALogP 3.78, HBA 12, HBD 1, PSA 180.24, QED 0.25
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3cc(OC)ccc3c2)c(C(F)(F)F)c1
InChIKey: NGXTUMLWXVZOKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.39, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: GFTYHVCWEKQDJQ-FOWTUZBSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.7, ALogP 4.34, HBA 6, HBD 2, PSA 114.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)NO)ccc1Cn1ccc2cc(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: WYYYPNVABFUNGR-VIBOSYLXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(O)cc2)CCCCC1
InChIKey: PBMHJCCMASLPPP-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.5, ALogP 3.44, HBA 5, HBD 3, PSA 111.21, QED 0.56
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: VKSSIXZETBBSJT-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 600.52, ALogP 6.7, HBA 5, HBD 4, PSA 99.69, QED 0.25
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCC(N(C)C)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: MMGVIQXQPXLHQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.56, ALogP 4.03, HBA 7, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): COc1cccc(C(CO)NC(=O)c2cccc(-c3ccc4[nH]ncc4c3)c2)c1
InChIKey: BPKLWGGNPZJROD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Evaluation of the Inhibitory Activity Against ROCK Protein Kinase: Assay buffer solution: 20 mM 4-hydroxyethylpiperazine ethanesulfonic acid (pH 7.5), 10 mM magnesium chloride, 1 mM ethylene glycol-bis-(2-aminoethyl)tetraacetic acid, 0.02% polyethylene glycol monododecyl ether, 0.02 mg/mL bovine serum albumin, 0.1 mM sodium vanadate, 2 mM dithiothreitol, 1% DMSO.Experimental Operation:The freshly prepared buffer solution was added to ROCK protein kinase substrate (Long S6 Kinase substrate peptide), at a concentration of 20 μM, then 1 nM ROCK protein kinase was added thereto and stirred evenly. Echo550 was used to add a series of DMSO dilutions containing the test compound (starting from 10 μM, serially diluted by 3 times), the solution was pre-incubated at room temperature for 20 minutes, then 33P-ATP (radiation intensity 10 μCi/μL) was added to initiate the reaction, and the reaction was performed at room temperature for two hours. Then the solution was filtered by P81 ion exchange paper (Whatman #3698-915) and washed with 0.75% phosphoric acid. The radiation intensity was determined by Filter-Binding method.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.44, ALogP 3.7, HBA 4, HBD 3, PSA 87.24, QED 0.47
Compound (SMILES): COc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1OC
InChIKey: YHOOWEDYUPIFEQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.37, ALogP 3.46, HBA 6, HBD 1, PSA 72.83, QED 0.92
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)NCC#N)c1
InChIKey: SKTPIFOCPZNQHH-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.37, ALogP 2.12, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CCN(CC)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: DSKDAAYTNXQGJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 399.58, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.57
Compound (SMILES): C[C@H]1CC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-HJXAULQQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)NO)cc2F)c(F)c1
InChIKey: YLGJWKGSZVBOQT-PFGYVFLGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 550 nm light by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.27, ALogP 4.19, HBA 5, HBD 2, PSA 83.28, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: PINXPBOFNZXPQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.85, ALogP 2.95, HBA 6, HBD 4, PSA 134.41, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: BAFLJQNFEGUISN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 555.53, ALogP 4.85, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1Nc1ccnc2cc(Cl)ccc12
InChIKey: SBRFKGNOALKLFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.29, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
InChIKey: OYDTWNVVTPPDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 1, PSA 95.55, QED 0.72
Compound (SMILES): Cc1ncccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: MZCBHFVEGGXOPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cc(C)cc(C)c1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: DUQPGLVTIVRTDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 26432 nM (pChEMBL 4.579999923706055)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQCIEIGKPXQRLM-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6106 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.4, ALogP 2.91, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3CC2CCCCC2)c(=O)[nH]1
InChIKey: RUXOBFSFBIPJTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.66, ALogP 5.3, HBA 5, HBD 3, PSA 104.68, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6cnccc6c5)ccc4C)cn3)c2)CC1
InChIKey: XPZAKDGUSCKMIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 611.71, ALogP 6.47, HBA 7, HBD 3, PSA 129.21, QED 0.17
Compound (SMILES): CNC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(C(F)(F)F)cc1
InChIKey: HMFLIEILARDTTE-NHCUHLMSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.62, ALogP 4.16, HBA 8, HBD 3, PSA 139.11, QED 0.25
Compound (SMILES): COc1cc(N)ccc1C(=O)NC1CCC(=O)NC1=O
InChIKey: SLGDHJMSLPDYEO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.28, ALogP -0.19, HBA 5, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: UTAPHNUQQSHJDU-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 530.67, ALogP 3.04, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZFWXDDRJCAXAKK-UTWNGQRISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.61, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: VHZQPWVWPKWNNK-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.36, ALogP 6.32, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: NYUHIUQONFMOCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.64, ALogP 7.5, HBA 10, HBD 1, PSA 110.14, QED 0.12
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2F)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: PDBQTGNXAASSRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5874.89 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.52, ALogP 2.28, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CC(C)CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: WTKBXXGVXWHMHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: PEODHIZLYVLGDB-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 495.77, ALogP 6.04, HBA 4, HBD 2, PSA 88.26, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2nnnn2C)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KAHIPVOFKWZPRL-QFIPXVFZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.5, ALogP 5.14, HBA 6, HBD 1, PSA 93.01, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HJIASDAFCRTZFX-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.32, ALogP 5.63, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: GRCWKRCQBMPDDA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 880.02, ALogP 6, HBA 12, HBD 3, PSA 197.82, QED 0.08
Compound (SMILES): Cc1csc2c(N[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: FXZVFTBKNGXHNW-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.46, ALogP 3.64, HBA 7, HBD 1, PSA 95.5, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: FILBHLMAZQOSRM-LZZUIANGSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 600.73, ALogP 5.23, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ONKCUILMOYKXKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36