lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: NKFCUHMOEKHJLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HTRF-Based EGFR Biochemical Assay: IC50 values were determined at both 1 μM and 1 mM ATP to identify both ATP competitive and non-competitive compounds. Hits were also counter-screened against wild type EGFR to evaluate the mutant selectivity. The HTRF-based screen was carried out using 1 μM ATP, and active compounds were counter-screened at 1 mM ATP and against wild type EGFR to identify those that were potentially non-ATP-competitive and mutant selective. This strategy identified several compounds of distinct chemical classes that were both selective for the L858R/T790M mutant over WT EGFR and relatively insensitive to ATP concentrations, suggesting an allosteric mechanism of action. HTRF-Based EGFR Biochemical Assays. EGFR biochemical assays were carried out using a homogeneous time-resolved fluorescence (HTRF) assay as described previously. The reaction mixtures contained 1 μM biotin-Lck-peptide substrate, wild type or mutant EGFR enzyme in reaction buffer (50 mM HEPES pH 7.1, 10 mM MgCl2, 0.01% BSA. 1 mM TCEP and 0.1 mM Na3VO4 at a final volume of 10 μL. Enzyme concentrations were adjusted to accommodate varying kinase activity and ATP concentrations (0.2-0.4 nM L858R/T790M; or 2-4 nM L858R, or 2-4 nM T790M, or 40 nM WT). All reactions were carried out at room temperature in white ProxiPlate 384-well Plus plates (PerkinElmer) and were quenched with 5 μL of 0.2 M EDTA at 60 min. Five μL per well of the detection reagent containing 2.5 ng PT66K (Cis-bio) and 0.05 μg SAXL (Prozyme) were added, and the plates were then incubated at room temperature for 1 hour and read with an EnVision plate reader.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor tranfected in human 1321N1 cells assessed as inhibition of Mg-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C(F)(F)F
InChIKey: SVDQGCKCWFNTHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.53, ALogP 4.69, HBA 6, HBD 0, PSA 88.52, QED 0.38
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Substance-K receptor assessed as inhibition constant
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Inhibition of CDKL2 (unknown origin) by radiometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in human RPMI8226 cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-BUDDBBPTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-expressing Gq assessed as induction of calcium mobilization measured at 1 sec interval for 60 secs by Fluo-4 calcium dye based FLIPR assay
Measurement: EC50 = 738.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by isothermal-titration calorimetry
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in human 1321N1 cells assessed as inhibition of inhibition of ATP-evoked current at -90 mV holding potential by Qpatch method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of human Delta-type opioid receptor assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human RPMI8226 cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to human p38alpha (1 to 360 residues) expressed in bacterial expression system
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Affinity Phenotypic Cellular interaction (Western Blot (decrease in di-methylation of H4K20me in U20S cells)) EUB0000193b SUV420H1
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at PPARgamma LBD (unknown origin) assessed as increase in FITC-labeled PGC-1alpha coactivator peptide recruitment by HTRF assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BMP2K (unknown origin) by radiometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta1 in human RPMI8226 cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P11214
Assay: Inhibition of mouse tissue-type plasminogen activator preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Affinity Phenotypic Cellular interaction (Western Blot (decrease in di-methylation of H4K20me in U20S cells)) EUB0000193b SUV420H2
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Partial agonist activity at RORgammat (unknown origin) assessed as increase in FITC-labeled SRC1B2 peptide recruitment by HTRF assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of PIP5K1A (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human RPMI8226 cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue-type plasminogen activator preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by alphascreen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB0000193b SUV420H1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Inhibition of GRK4 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20s immunoproteasome beta-5i subunit (unknown origin)
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB0000193b SUV420H2
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PRP4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q13523
Assay: Inhibition of PRP4 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1229.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b ADORA1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Inhibition of SRPK3 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1229.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b ADORA3
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA serine protease domain preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 1769 nM (pChEMBL 5.75)
Descriptors: MW 1229.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonist activity at human DAT receptor by scintillation counting method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b ADORA2A
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of MEK5 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1229.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Affinity Phenotypic Cellular interaction (Ephys Qpatch Assay in HEK293 cells) EUB0000309b P2RX4
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b OPRD1
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) by radiometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1229.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Affinity On-target Cellular interaction (FLIPR assay (inhibition of ATP-induced calcium influx in HEK293 cells, stably transfected with human P2X4 receptor)) EUB0000309b P2RX4
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b GABRA1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of tracer K10 from N-terminal NLuc-fused BMP2K (1 to 367 residues)(unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000309b ADRA2B
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b OPRK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer K10 from N-terminal NLuc-fused AAK1 (1 to 353 residues)(unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000309b HTR2C
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Selectivity interaction (CEREP panel (GPCRS, ion channels, transporters)) EUB0000193b TACR2
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL1 expressed in HeLa cells using MBP as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Selectivity interaction (Lead profiling screen (Eurofins, GPCRs, ion channels, kinases and transporters)) EUB0000309b P2RX4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL2 expressed in HeLa cells using MBP as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Selectivity interaction (Lead profiling screen (Eurofins, GPCRs, ion channels, kinases and transporters)) EUB0000309b P2RX1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
InChIKey: YEPSGVPRNAGLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 411.34, ALogP 1.71, HBA 5, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVW4
Assay: Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL3 expressed in HeLa cells using MBP as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Selectivity interaction (Lead profiling screen (Eurofins, GPCRs, ion channels, kinases and transporters)) EUB0000309b P2RX3
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5MAI5
Assay: Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL4 expressed in HeLa cells using MBP as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Selectivity interaction (Lead profiling screen (Eurofins, GPCRs, ion channels, kinases and transporters)) EUB0000309b P2RX7
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL5 expressed in HeLa cells using MBP as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (Lead profiling screen (Eurofins, GPCRs, ion channels, kinases and transporters)) EUB0000309b SLC6A3
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000309b TMEM97
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of Transporter, Dopamine (DAT) at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_220320)
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of Transporter, Dopamine (DAT) at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_220320)
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Fluorometric imaging plate reader (FLIPR)-based Ca2+ assay with HEK293 cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Fluorometric imaging plate reader (FLIPR)-based Ca2+ assay with 1321 N1 Astrocytoma cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63