lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIKey: UAAJSGJPVLEYEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.54, ALogP 3.14, HBA 8, HBD 3, PSA 102.91, QED 0.49
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](Cc1c[nH]cn1)C(N)=O
InChIKey: UGNYHTRDBISTGJ-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate and 100 nM HDAC8 preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of recombinant human MGAT3
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WAAWFZAMZGNKQF-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of NOX5 (unknown origin) transfected in HEK cells assessed as reduction in PMA/ionomycin-stimulated H2O2 production preincubated for 15 mins followed by PMA /ionomycin stimulation and measured for 1 hr by amplex red dye based fluorescence analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): O=C1NC(NC2C3CC4CC(C3)CC2C4)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GEJSQZULGDKBQV-IUXPMGMMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4759 nM (pChEMBL 5.320000171661377)
Descriptors: MW 378.5, ALogP 3.54, HBA 5, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-RFCCKVQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ABL2 (unknown origin)
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RYWACTNAXCMTTN-GHXNOFRVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-VMNIFKSYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9898 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: WKXYVRVPZHUFLW-LSCVHKIXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed 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 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9026 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed 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 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6035 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-well polypropylene plates, in a total volume of 60 μL of 50 mM potassium phosphate buffer pH 7.4, containing a final concentration of 100 μM 2-oleoylglycerol, 15 μM oleoyl-coenzyme A and 0.0013 μg/L human or mouse MGAT-2 or 0.0026 μg/L rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 μL of ice cold methanol containing 1 μg/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters SYMMETRY C8, 50×2.1 mm column, was used for the chromatography of enzyme products. The buffer system consists of 0.1% formic acid in water with a mobile phase consisting 0.1% formic acid in methanol. The shallow gradient is 90-100% mobile phase in 0.2 min with a total run time of 2.3 min. The first 0.5 minutes of each injection was diverted to waste to eliminate the presence of Phosphate buffer in the enzymatic reaction. The column was run at 0.6 mL/min and a temperature of 65° C. Mass spectrometry analysis of the samples was performed on a ThermoFisher Quantum Triple quad utilizing APCI (+) as the mode of ionization. Data was acquired in Single Ion Monitoring (SIM) mode analyzing Diolein=m/z 603.6 (PRODUCT) and 1,2-distearoyl-rac-glycerol (IS)=m/z 607.6. The ratio of Diolein to internal standard (Peak Area Ratio) is utilized to calculate IC50 values.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed 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 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-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 using retinol as substrate and NAD as cosubstrate preincubated for 15 mins followed by substrate and cosubstrate addition and measured after 4 hrs by RapidFire MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65