lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1
InChIKey: UYBQPUNOMCJBIP-DFPLNHTOSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 907.88
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc1-2
InChIKey: CYAIRQHWMJGTBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.53, ALogP 2.97, HBA 8, HBD 1, PSA 93.13, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)cccc2OCc2ccccn2)cc1
InChIKey: KGQGQRHIIWSGCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.38, ALogP 4.64, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QLVYDVCNTJFFTM-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 4064.54
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2ccnnc2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: CIXVJFUNUYTWQG-FAQVEIGNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.59, ALogP 4.2, HBA 8, HBD 2, PSA 82.1, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(n2ccnc2)C1
InChIKey: WDYNMXRJGCJWLB-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.33, ALogP 0.86, HBA 6, HBD 0, PSA 73.66, QED 0.84
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(NC3CCCCC3)n2)C1
InChIKey: KVMKVVKCTSLERB-AWEZNQCLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 357.46, ALogP 1.81, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(OC)c(Cl)c2Cl)CC1
InChIKey: YTPZDFRLCGSWJS-CISYCMJJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.47, ALogP 5.86, HBA 4, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): Cn1ncc2ccc(COc3ccnn3-c3cc(C(=O)O)ccn3)cc21
InChIKey: ORNNBJNBTNAYBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.35, ALogP 2.43, HBA 7, HBD 1, PSA 95.06, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-BFGQYTERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at kappa opioid receptor (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1534.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIKey: YMTUVGRFKLITAS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.69, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LYXLLIQOHKKZEJ-OXVSLJHLSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 682.81, ALogP 5.45, HBA 11, HBD 1, PSA 151.73, QED 0.17
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4F)c(N)oc23)ccn1
InChIKey: BJHKLOYAHJVGCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.51
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](O)[C@@H](O)[C@@]4(n5ccc(=O)[nH]c5=O)C[C@@H]24)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: SDCOGAPDCVSZKX-JNKWMZLISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 759.45, ALogP -3.31, HBA 18, HBD 9, PSA 343.98, QED 0.07
Compound (SMILES): CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: GTCBBBBOAIYQKN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 423.54, ALogP 4.98, HBA 5, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)c3)ccc12
InChIKey: GOXRXSBGXNGFFU-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 511.59, ALogP 3.62, HBA 8, HBD 3, PSA 121.37, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CC2CCC(C1)N2C(=O)c1cc(F)ccc1Cl
InChIKey: BQHBHGGMKILLQO-QGPIEZSZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 491.99, ALogP 4.83, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CCS(C)(=O)=O)cc4)ccc3O2)CC1
InChIKey: WKXANGWLHHZQDS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.65, ALogP 5.04, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC2
InChIKey: WTLXPXUKKTVUIR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.42, ALogP 2.7, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: LWNJBYGFPRLQHH-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 343.4, ALogP 2.54, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)n2nc(-c3ccco3)nc12
InChIKey: YXUJWNZOQUFSPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 442.48, ALogP 2.62, HBA 10, HBD 0, PSA 115.3, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c1ccc(Cl)cc1
InChIKey: BKSMGCKPKGVUHS-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to recombinant C-terminal His6-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in expressed Escherichia coli Rosetta by ITC assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.87, ALogP 4.45, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Oc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1
InChIKey: YPHQQCHOXURQAH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 280.3, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2[nH]ccc2c1
InChIKey: VQGCHBPXHCXNIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 232.28, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4cccnc4)CC3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: PFVLILTWOCGKRO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 635.14, ALogP 4.56, HBA 9, HBD 0, PSA 101.51, QED 0.28
Compound (SMILES): Cc1csc(C(=O)O)c1
InChIKey: YCIVJGQMXZZPAB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 142.18, ALogP 1.75, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CCOCC2)cc1OC
InChIKey: XIHCVNDUFBZPDU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.38, ALogP 3.09, HBA 6, HBD 1, PSA 82.57, QED 0.81
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1
InChIKey: QOEXRJYTAZZRPL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.69, ALogP 2.93, HBA 10, HBD 1, PSA 115.95, QED 0.39
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: LVMDULDUKIHLRO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.83, ALogP 4.23, HBA 6, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccccc3)cc2)[nH]c(=O)n1O
InChIKey: RLRZQQACTSONHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.35, ALogP 2.59, HBA 5, HBD 2, PSA 75.09, QED 0.58
Compound (SMILES): CC(O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: SUAFCPJOVOKXGL-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 548.11, ALogP 4.5, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): N#CCC(=O)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIKey: BEFLZFMWSIYTNW-FRKPEAEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.13, ALogP 2.29, HBA 3, HBD 2, PSA 81.04, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccnc(Cl)c1
InChIKey: HFIPFTAKXMECCX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length BRM ATPase (1 to 1572 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.67, ALogP 2.77, HBA 3, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: KMPZVRCHAQPPRH-DEUJGTPJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 602.61, ALogP 7.37, HBA 4, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cnc(-c2cc(C#N)ccn2)c1-c1ccc(Cl)c(OCc2ccccc2)c1
InChIKey: MYEKGNIACAPRJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.87, ALogP 5.25, HBA 5, HBD 0, PSA 63.73, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H](c2ccccc2F)C1
InChIKey: UHZGSAOICGTHDP-GFCCVEGCSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.38, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC=C[C@@H]1COCc1ccccc1
InChIKey: MUTMBWRUYZTJFH-GOSISDBHSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.94, HBA 5, HBD 0, PSA 81.91, QED 0.44
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CCN2CCOCC2)cc1
InChIKey: VSUFKUWPZKCWAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.56, ALogP -0.29, HBA 9, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: DJSVGWKEPPCBDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.54, ALogP 3.73, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccccc3c2)CC1
InChIKey: QKFLRRKMULJOPR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 390.53, ALogP 4.83, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCCC(=O)NO)c3)ncc2C)cc1
InChIKey: CBYLOEZIGZOPGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 491.59, ALogP 5.38, HBA 7, HBD 4, PSA 125.47, QED 0.14
Compound (SMILES): Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: DPRSKCAGYLXDCY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 255.1, ALogP 4.49, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: NBNBOYCGFBMTJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.01, ALogP 4.84, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)C(F)(F)F)[C@H]1NC(C)=O
InChIKey: WUEJPOIXUWTXKV-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.36, ALogP 1.53, HBA 4, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)C1=C2C2OC2(C)CC1
InChIKey: DUBKRSFKSZSCBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.49, ALogP 5.22, HBA 4, HBD 0, PSA 48.06, QED 0.31
Compound (SMILES): CC(O)(CN1CCC(F)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: AXPJDKWLRDQRKX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 412.43, ALogP 3.15, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: DFTHQFPSAUNLIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 565.72, ALogP 2.22, HBA 10, HBD 1, PSA 106.63, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)OC(=O)C(C)C)no1
InChIKey: VLAPTZLLUNQQCF-ROQCDXFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 541.58, ALogP 1.96, HBA 8, HBD 3, PSA 163.42, QED 0.36
Compound (SMILES): CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1=O
InChIKey: PBEBYTWSVFEKNL-BJMVGYQFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA binding activity incubated for 10 mins followed by Cy5-labeled double-strand DNA probe addition by microscale thermophoresis assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 437.13, ALogP 4.9, HBA 3, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: AGCPIQZMNHMKGB-HQEDOLGZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 735.84, ALogP 3.85, HBA 8, HBD 6, PSA 184.19, QED 0.11
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CCOc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIKey: SHUOPFSQEYRFID-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.42, ALogP 3.29, HBA 6, HBD 0, PSA 69.36, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@H]2OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1
InChIKey: RBYFDIJTTUISNF-MRTMQBJTSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by Hanes plot analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.31, ALogP -2.47, HBA 10, HBD 7, PSA 254.42, QED 0.19
Compound (SMILES): N#Cc1cnc(NC2CCCCC2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: JTFPXWBWSQEFEL-HQXCZDPFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.54, ALogP 3.66, HBA 6, HBD 3, PSA 99.65, QED 0.72
Compound (SMILES): Nc1nc2oc3ccc(C4CCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: WUDLJIYTGMJVGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 310.31, ALogP 2.89, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CNC(=O)CCCCC(=O)NCCNc1nc(NC2CCN(C)CC2)c2ccc(OC)cc2n1
InChIKey: XANBUADQYQDRPG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction in H3K9me2 level after 2 days by immunofluorescence in-cell western analysis
Measurement: IC50 = 46970 nM (pChEMBL 4.329999923706055)
Descriptors: MW 471.61, ALogP 1.98, HBA 8, HBD 4, PSA 120.51, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](CNc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: KDNOGLJANRPOLB-KOMQPUFPSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.03, ALogP 4.63, HBA 7, HBD 3, PSA 85.09, QED 0.59
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(Cl)c1
InChIKey: WQSGERBPAHNRIU-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.75, ALogP 2.33, HBA 5, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIKey: HQKLWNNRWVVUSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.6, ALogP 5.51, HBA 4, HBD 1, PSA 78.13, QED 0.55
Compound (SMILES): CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IAACGHDTTUAJOI-YYMNHGJGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.58, ALogP 0.91, HBA 8, HBD 4, PSA 153.83, QED 0.39
Compound (SMILES): CCCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: JXGDIPUUEDOPIA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.53, ALogP 5.51, HBA 6, HBD 1, PSA 86.27, QED 0.36
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCC(Oc3ccccc3)CC2)C1=O
InChIKey: SCKJNCWNAQMULA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 4353 nM (pChEMBL 5.360000133514404)
Descriptors: MW 441.5, ALogP 2.5, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)cc(=O)c2c1
InChIKey: RYWLBKNUERKYFV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.44, ALogP 4.49, HBA 6, HBD 0, PSA 106.66, QED 0.2
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1
InChIKey: OGKCJVVJPQOEDV-FMIVXFBMSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF using histone H4 substrate by radioactive acetylation assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.57, ALogP 5.11, HBA 4, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): CC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21
InChIKey: BRHDBFJSMZYTAM-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.37, ALogP 2.31, HBA 5, HBD 0, PSA 53.35, QED 0.87
Compound (SMILES): CC(C)(N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)C(F)(F)F
InChIKey: PNMRRSHDAKYZHI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.48, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): C#CCN(CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1)Cc1ccccc1
InChIKey: DQRIFZHWVSYDLG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 4.97, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCC(=O)NO)cc3)n2)cc1.Cl
InChIKey: JSEZMMNNNNWANO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.51, ALogP 4.29, HBA 7, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(NC(=O)CCCC(=O)O)ncn2)cc1
InChIKey: YSULEGHESGUMPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 372.38, ALogP 2.59, HBA 7, HBD 3, PSA 130.51, QED 0.57
Compound (SMILES): COc1ncccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: NPKNICGBPBZUFV-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 254.33, ALogP 2.74, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=C(Nc1oc2cnccc2c1N(C(=O)OCc1ccccc1)c1ccc(F)c(Cl)c1)OCc1ccccc1
InChIKey: XRSQIZZOKAECBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.95, ALogP 7.84, HBA 6, HBD 1, PSA 93.9, QED 0.22
Compound (SMILES): CCC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: QQICWINVVSDEAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 3.64, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: PIQZTPWLDGFDPG-BPHMEQMWSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3652.26
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1cccc(Cl)c1
InChIKey: PVHJMAGWKQFOQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.84, ALogP 4.11, HBA 6, HBD 2, PSA 78.85, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: YBSUKYVKWAEWJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.46, ALogP 2.84, HBA 5, HBD 2, PSA 85.59, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: BLGOHZGXVGYXFT-XOFHTFFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3782.21
Compound (SMILES): C#CCN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: CKLKYWILOLVBGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.52, ALogP 4.28, HBA 3, HBD 1, PSA 35.16, QED 0.7
Compound (SMILES): CC(C)N1CCN(CCCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: KDLNKKSSQNFISR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.68, ALogP 4.81, HBA 4, HBD 2, PSA 37.54, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(C(=O)O)c2)c2ccccc12
InChIKey: AJVJYAHSMXJDHB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 358.38, ALogP 2.74, HBA 5, HBD 2, PSA 105.59, QED 0.73
Compound (SMILES): O=c1cc(Cc2ccc(-c3cc(Cl)cc(C(F)(F)F)c3)cc2)[nH]c(=O)n1O
InChIKey: NWHJRGNBAQKTLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.75, ALogP 3.7, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COc1ccc(F)c(-c2nc(NC(C)C)nc(NC(C)(C)C#N)n2)c1
InChIKey: JTBPNQFDWIZOKU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 3.22, HBA 7, HBD 2, PSA 95.75, QED 0.83
Compound (SMILES): Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNCC2)nn1
InChIKey: MMCZCFOMQLDRNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.38, ALogP 2.17, HBA 7, HBD 2, PSA 85.09, QED 0.76
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccccc3Cl)CC2)c1
InChIKey: NSHFTSUPFJNOCV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 537.06, ALogP 6.29, HBA 5, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1)C(C)C
InChIKey: PGTDWVFHKGDQFC-KLSDWBHSSA-N
Target: Proteasome subunit beta type-2 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P25043
Assay: Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.64, ALogP 3.16, HBA 7, HBD 2, PSA 120.03, QED 0.35
Compound (SMILES): Cc1cn(CCCCCCCCCCOc2ccc3ccc(=O)oc3c2)cn1
InChIKey: RJZBYPSFCSKQCH-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.5, ALogP 5.5, HBA 5, HBD 0, PSA 57.26, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc32)c1
InChIKey: KNARRZQQMNVVEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 653.79, ALogP 3.62, HBA 12, HBD 2, PSA 129.86, QED 0.2
Compound (SMILES): OC[C@@H]1CCC[C@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NEPJUHHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(c1ccccc1Cl)c1ccccc1-c1cccc(C(F)(F)F)c1
InChIKey: NPNIBPOMAMEFFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.76, ALogP 6.26, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): C[C@H]1[C@@H](OCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@]3(C)O[C@]24[C@H]1CC[C@@H](C)[C@@H]4C[C@H]3O
InChIKey: YVNUEPQHOANTMV-XXZDVAANSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 946.09, ALogP 5.61, HBA 16, HBD 4, PSA 229.18, QED 0.09
Compound (SMILES): COc1cc(I)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DNNQPECTYYGIPO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 451.22, ALogP 3.16, HBA 6, HBD 1, PSA 86.47, QED 0.58