lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CS(=O)(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIKey: DOJLPEPHMDZDEC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD4 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.42, ALogP 3.24, HBA 5, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-YBSOZDBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: GRZBUTPJWIBTNF-USYGSZCGSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 720.91, ALogP 2.12, HBA 7, HBD 6, PSA 191.67, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Antagonist activity at alphaMbeta2 integrin receptor in human HL-60 cells assessed as inhibition of fibrinogen-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence plate reader assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QQXYCADNNJNFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 426.55, ALogP 3.55, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): Cn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIKey: RQAISOQWDQPOBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.43, ALogP 3.11, HBA 5, HBD 1, PSA 59.79, QED 0.57
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: KRBROHHVEWJNNM-DEOSSOPVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 4.17, HBA 6, HBD 3, PSA 104.04, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2)nc1
InChIKey: HGLYTFYXKZEQKR-GFCCVEGCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: AXDATWGHJQHOFM-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 404.44, ALogP 3.7, HBA 6, HBD 0, PSA 60.98, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: GAHFGWXJKNNMKS-WBVHZDCISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 620.61, ALogP 2.76, HBA 9, HBD 5, PSA 192.53, QED 0.2
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: FQIYFTOVASBCBB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.46, ALogP 3.18, HBA 8, HBD 3, PSA 128.46, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1
InChIKey: DZVZZPLLPHILDY-SLVCOGOPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1
InChIKey: TUOLABPPWINYRW-AVIKPIRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 357.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): NC(=O)c1nc(-c2cccc3[nH]ccc23)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: NCNQZXVLFQYQOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.32, ALogP 3.92, HBA 5, HBD 3, PSA 122.45, QED 0.36
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: JXUITWFZUXOHSN-SVDRJTPKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2358.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MGJRUWHJBSOWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK phosphorylation in human Ramos cells incubated for 1 hr
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 582.59, ALogP 7.3, HBA 6, HBD 4, PSA 122.03, QED 0.15
Compound (SMILES): C=C1N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC(C)C
InChIKey: OHQFYOWIKPWYSH-TWTSJHCISA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2113.58
Compound (SMILES): CCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CBLVXOBQEWFSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3161 nM (pChEMBL 5.5)
Descriptors: MW 405.41
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: QINGREKOIHZHSD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: LHWNFQORZAPTFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MWODWUTVASOFEU-XOBPEWDSSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2 (unknown origin) (28 to 99 residues) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 149.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 957.87
Compound (SMILES): CCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: FIBCANQMNSDCGQ-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.66, ALogP 5.45, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)C(C)(C)C1
InChIKey: VHAXDIGWSKDFNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCCCC3)sc2c1
InChIKey: RLTJTXDLOQHGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.6, ALogP 2.39, HBA 7, HBD 2, PSA 105.39, QED 0.72
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): C=CS(=O)(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: NSWNOFFOSSTHOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 6 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.54, ALogP 2.69, HBA 6, HBD 3, PSA 130.83, QED 0.55
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-ZIIMRPBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-KSPANDNISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-YWTKSJFSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of TORC1 in human PC-3 cells assessed as reduction in S6K phosphorylation at T389 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: NWNQVFPSDTXSJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCQVQEZKVZPHFA-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP -0.9, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-CAKRBILKSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 481.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 716.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-SFFUCWETSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 735.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 524.41
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: MCMNYTOHUPZLOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.37, ALogP 3.82, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1ccc(CN3CCN(C)CC3)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BFTXUHWRGHJJHM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 100 uM by fluorescence based analysis
Measurement: IC50 = 4829 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: RVCUEWHONHTRDF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 20423 nM (pChEMBL 4.690000057220459)
Descriptors: MW 319.4, ALogP 3.14, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: YLLANSUFHZXCCG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.21, ALogP 3.92, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)nn1)c1nnc(C)n1-2
InChIKey: UJFLKMREHPPIRZ-SFHVURJKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 495.01, ALogP 3.63, HBA 9, HBD 1, PSA 102.88, QED 0.46
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: YLLTWXHBMGFCTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19 mutant (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.05, ALogP 4.6, HBA 9, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): CCCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: ORWFINKCFKZTRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 492.69, ALogP 2.69, HBA 5, HBD 1, PSA 104.02, QED 0.51
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NRULZZDXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ONFHWJUGRMUDHQ-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 368.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SWUUKXHSXJMHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 464.64, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of K22-[TAMRA]-Nle-17,30-PP from human Nluc-Y4R transfected with COS-7 cells assessed as dissociation constant of K22-[TAMRA]-Nle-17,30-PP incubated for 5 mins followed by substrate addition by NanoBRET assay (Rvb = 32 nM )
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2)cn1
InChIKey: SKSCGXZQWKQMTE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 < 0.06 nM (pChEMBL 10.222000122070312)
Descriptors: MW 412.4, ALogP 2.5, HBA 7, HBD 2, PSA 106.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-LLVKDONJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LJOGAGBJMYWIEF-XFCANUNOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of FKBP52 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3176 nM (pChEMBL 5.5)
Descriptors: MW 764.87, ALogP 4.91, HBA 12, HBD 1, PSA 151.76, QED 0.18
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CC1c1ccccc1
InChIKey: JJXYMLIIHQKXGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.4, ALogP 2.32, HBA 6, HBD 3, PSA 126.89, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJRANCWIWRLEJM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.85, ALogP 3.89, HBA 7, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: JTCSBLFMSCUVDR-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full-length human HDAC4 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QJAIGJBNENTORH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1C
InChIKey: IXTKPNOXAVTBCW-GESOSKEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.52, ALogP 3.42, HBA 6, HBD 1, PSA 66.82, QED 0.77
Compound (SMILES): OB1OCc2ccc(-n3cc(-c4ccccc4)nn3)cc21
InChIKey: PBFLVGJFFQOHPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 261.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 277.09
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
InChIKey: OCRZEXONTRGXJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 686.75, ALogP 3.37, HBA 12, HBD 2, PSA 153.34, QED 0.19
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human FLAG-tagged histamine H1 receptor stably expressed in HEK293T cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 7615 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PQAJMNITAQGSCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 60 to 120 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC)cc1)n2CCC(C)C
InChIKey: LDECOMYHPDABAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.58, ALogP 4.87, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): C[C@H]1CC(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MWKQYEXUIAHUAU-ZXGHGTNSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (871 to end residues) using biotinylated TK substrate in presence of [33P]ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.37, ALogP 2.29, HBA 5, HBD 1, PSA 85.67, QED 0.94
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in permeabilized HEK293 cells using NanoGlo substrate incubated for 30 mins by tracer based NanoBRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 544.69, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIKey: IZMCUINTVDMYCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 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 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.32, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1cn(-c2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)cn1
InChIKey: UCEDODRINHMTIB-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.53, ALogP 4.77, HBA 8, HBD 1, PSA 93.24, QED 0.35
Compound (SMILES): Nc1nc2ccn(CCCCc3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: KYOKJEAGHHMCMW-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 491.45, ALogP 1.66, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): CC(C)(NC(=O)Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)c1ccccc1
InChIKey: WBXQHPRLMAYBJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of PI3KC2gamma (unknown origin) in the presence of 10 uM ATP by Adapta universal kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.74, ALogP 4.21, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2c(F)cccc2-c2ccccc2)CC1
InChIKey: IEFITNQZMCGBTG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CCOC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: WMQOWAAURKEWQE-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 425.62, ALogP 5.74, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: TUHRNUPLCHHVBN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed competitive inhibition of human BChE assessed as inhibition of constant by Dixon plot analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 648.79, ALogP 4.99, HBA 8, HBD 0, PSA 88, QED 0.15
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIKey: QFSOXITYRWOMFC-UHFFFAOYSA-N
Target: Ribosomal oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IUF8
Assay: Inhibition of N-terminal his6-tagged RIOX2 (26 to 465 residues) (unknown origin) expressed in Escherichia coli using RPL27A (31 to 49 residues) as substrate by SPE-MS analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: UVFANRIFEXGNPK-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 T cells assessed as increase in anti-human CD3 stimulated IL-2 secretion preincubated for 10 mins followed by anti-human CD3 stimulation and measured after 24 hrs by ELISA
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.71, ALogP 4.75, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: QDOARVWOVAHJIU-PGRDOPGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.62, ALogP 5.8, HBA 5, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: XVPOSDXOGZJHQQ-JTQLQIEISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.13, HBA 5, HBD 2, PSA 71.09, QED 0.82
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](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC4(COC4)C3)cnn12
InChIKey: YSDJNGRXZGKAKJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 490.5, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5C[C@@H](C)O[C@@H](C)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: MVLRHACOUUDUCN-XICVLRSMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.72, ALogP 4.55, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-SNAWJCMRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-NSHDSACASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: JFQLPOKVIMPDJC-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human cloned muscarinic M5 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.55, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PCPJWTDJGQCKGZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human cloned muscarinic M5 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to wild-type partial length human recombinant JAK1 JH1 (unknown origin) (V856 to K1154 residues) expressed in bacterial expression system by competition binding assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53