lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DHTDEOJRSYUVPD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 77.91, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2.N.N
InChIKey: XDUJRMUUHSBUGB-QZLBDTBRSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 794.81, ALogP 3.78, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): Cc1ccc(C#Cc2cnc3cnccn23)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: QHQMDSZRYFYEDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant full length human His-tagged ABL1 expressed in baculovirus infected insect cells using tyr 02 as substrate incubated for 2 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1
InChIKey: FRVLHLFCOVBQIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12
InChIKey: RQZXKTXKVVCWAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(-c3ccccc3)nc12
InChIKey: JLFVQFYMGKCKHG-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 cells after 3 hrs by scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 294.34, ALogP 3.6, HBA 6, HBD 1, PSA 77.83, QED 0.61
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: MMFJWPKCJBEUIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 3554 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: NKYOMLAKLYQOAV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.68, ALogP -0.34, HBA 11, HBD 6, PSA 219.41, QED 0.06
Compound (SMILES): Cc1c(-c2cncc(-c3ccc(C(N)=O)c(OC(C)C)c3)c2)cnn1C
InChIKey: DFAUAZYINZOIAU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.42, ALogP 3.34, HBA 5, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: QBLRPNFQUWGXPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNbeta release measured after 4 hrs by ELISA
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 646.75, ALogP 3.33, HBA 11, HBD 3, PSA 167.86, QED 0.16
Compound (SMILES): c1ccc2[nH]c(N3CCCC3)nc2c1
InChIKey: RXWCRIKVVODMRG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.25, ALogP 2.16, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: SZCHMKMPWUDZBK-JISRJMKVSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.41, ALogP -0.74, HBA 11, HBD 4, PSA 201.01, QED 0.41
Compound (SMILES): CC(C)CNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: MMYJUCPNAZYRBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.39, ALogP 3.17, HBA 4, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIKey: RNHWDPLVEYNQLQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CCCCN1CCN(c2cc(CC)cc(Cl)c2OC)CC1
InChIKey: FWIXCSGJXQPKPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.87, ALogP 3.83, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQEROZJFLGEKCE-DEROCRMFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2122.51
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2S(=O)(=O)N1
InChIKey: LGZAJTNKYNWYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2796 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: UVKIOPOVVORPAI-AZUAARDMSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 464.98, ALogP 1.76, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ccccn3)n2)c(F)c1
InChIKey: VDJRUEPOHNBXBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.27, ALogP 1.18, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): CN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: JFXLQXBGOLWWDF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 546.71, ALogP 4.38, HBA 6, HBD 4, PSA 105.14, QED 0.16
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCO[C@@H](C)C3)c3ccc(O[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: UTDAGOYVDYQGFI-HOTGVXAUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.5, ALogP 3.59, HBA 7, HBD 1, PSA 98.16, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccoc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: LMUNOQBPIDVAFT-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.43, ALogP 4.79, HBA 6, HBD 2, PSA 110.25, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CCN6CCOCC6)c5)CC4)cn3)nccc12
InChIKey: MQVSMJMODJEBMM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.65, ALogP 2.8, HBA 8, HBD 1, PSA 92.17, QED 0.39
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: KTCLLYPBQDOVLD-TVHWNXBMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 879.03, ALogP 6.5, HBA 11, HBD 4, PSA 202.33, QED 0.1
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LSPJWTULWKYRTQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length His-tagged p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 610.65, ALogP 3.32, HBA 11, HBD 1, PSA 130.99, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NCc2ccccc2)cc1
InChIKey: UJPJTUZFRFPSSC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.66, ALogP 4.29, HBA 5, HBD 3, PSA 107.77, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XCLGMOBLDKFAEO-STMSITDASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1849.17
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1
InChIKey: KQTVBMTWQANQJC-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JLPMQRXDXVWSSN-COQVOYJVSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 3790.33
Compound (SMILES): Cn1cc2c(nc(NCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KKTJUQKLRKBMDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 412.45, ALogP 2.6, HBA 10, HBD 2, PSA 124.4, QED 0.46
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(F)c2F)c1
InChIKey: IOUZWWFXRZKIKT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: LOAZWNRCWBWKAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.73, ALogP 6.08, HBA 4, HBD 1, PSA 72.96, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: MMQZODPLDCMCIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.46, ALogP 6.77, HBA 3, HBD 1, PSA 42.09, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C)c5)CC4)cc3)[nH]c2c1=O
InChIKey: HVLQFRHVSXVXSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: CMFWRNBSTQWTOM-JCOPYZAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 487.64, ALogP 4.15, HBA 5, HBD 3, PSA 87.82, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Br)nc2ccccc12
InChIKey: OVJMRYRIGSDGGP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 412.27, ALogP 4.16, HBA 6, HBD 1, PSA 80.66, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N.N
InChIKey: GDGGPBXALQRMMT-AZGAHNTISA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 810.81, ALogP 3.39, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: SWTVTUVZIZCTLT-DNJSMDQWSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 627.77, ALogP 1.66, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2s1
InChIKey: GNWWCXHKDPXSSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 304.4, ALogP 2.85, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): C#Cc1cccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
InChIKey: ILBOKEFXMPHJKP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.36, ALogP 3.85, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)c4)c23)CC1
InChIKey: GZTLWAMOEQCAJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected Sf21 insect cells using STK as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): OCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: HZTUBWNGLIWXGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.88, ALogP 5.17, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
InChIKey: LSCQADWRWOEQGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: JLFGWDKWMKUEHB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1123.18
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: MLAUBNUNAKNFHB-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: OPR Mu Antagonist Assay: The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 activation, in membrane recruitment of β-arrestin. The assay monitors GPCR-β-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). It employs U20S cells which express OPRMu1 fused to the complementary beta-gal fragment (enzyme acceptor). As designed, compounds that act as antagonists will prevent receptor activation resulting in reduce well luminescence. Compounds were tested in triplicate using a 10-point, 1:3 dilution series starting at a nominal concentration of 10 micromolar.The Discover X OPRMu1-U20S cell line was routinely cultured in T175 flasks at 37° C., 5% CO2 and 95% relative humidity (RH). The growth media consisted of DMEM/F12 1:1 Media supplemented with 10% v/v heat inactivated fetal bovine serum, 25 mM HEPES, Non-essential amino acids, 1 mM Sodium Pyruvate, 1× antibiotic mix (penicillin streptomycin) plus 500 ug/mL Geneticin and 300 ug/mL Hygromycin (selection antibiotics).On Day 1 of the assay, 5000 cells in 20 ul of assay buffer (Discover X's Cell Plating Reagent 5) were seeded into each well of a 384 Corning 3570 standard white plate, and incubated 16-24 hours at 37° C., 5% CO2 and 95% (RH). On Day 2, 100 nl of test compound in DMSO was added to the appropriate wells, 100 nl of DMSO added to control wells and plates were incubated for 30 min at 37° C., 5% CO2 and 95% (RH). Next 100 nl of DAMGO OPRMu1 or DMSO in assay media (EC80 Challenge consists of 100 nl of 50 uM DAMGO, final assay concentration=250 nM, 100% Response wells receive 100 nl 200 uM DAMGO). After incubation for 3 hours at 37° C., 5% CO2 and 95% (RH), 10 ul of Path Hunter Detection Mix is added to each well, plate placed on a plate rotator/mixer for 10 minutes and then incubated at room temperature, in the dark for 1 hour. Well luminescence was measured on Perkin Elmer's Envision.The Percent Inhibition was calculated from the median ratio as follows:% ⁢ ⁢ Inhibition = 100 - ( 1 ⁢ 0 ⁢ 0 ⁢ ( Compound ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well EC ⁢ ⁢ 80 ⁢ ⁢ Control ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well ) )where:    COMPOUND WELL is defined as the well containing test compound;    EC80 CONTROL WELL is defined as wells containing DAMGO challenge (250 nM final)=0% inhibition; and    0% RESPONSE WELL is defined as wells containing DMSO=100% inhibition.IC50 is defined as the concentration of compound required to achieve 50% inhibition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OOSAWCAECZEMCW-DJKXKCNZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using Bz-FVRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3578.07
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)n[nH]3)cc2)CC1
InChIKey: IBUMDLHZUCXAHU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.47, ALogP 4.16, HBA 6, HBD 3, PSA 91.51, QED 0.54
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RQRAPENOPIVCKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.65, ALogP 3.82, HBA 7, HBD 0, PSA 73.82, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: MJTHJIXTLXNAFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 291.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 480.65, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: DYEZDPGQNJAKFP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: KUHISBZXQSKCLH-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 398.45, ALogP 2.12, HBA 8, HBD 3, PSA 125.97, QED 0.58
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: WLQPDKMUGJLFLQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of N-terminal His6-tagged human Bcl-xL (with internal deletion of 45 to 85 amino acids and C-terminal truncation for 212 to 233 residues) expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 529.66, ALogP 4.33, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)ccc21
InChIKey: ICZSAXDKFXTSGL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human C-terminal STING domain (143 to 379 residues) using 3H-cGAMP as substrate by high-throughput screening assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 678.76, ALogP 2.46, HBA 10, HBD 4, PSA 222.12, QED 0.15
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: UQTPHMQZGCEMKG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 624.55, ALogP 4.65, HBA 9, HBD 2, PSA 158.14, QED 0.24
Compound (SMILES): N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccco1
InChIKey: RCHMOBFVVHVEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human A3R expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(NC(CO)[C@H](O)C4CC4)c(C(N)=O)cnn3c2)cn1
InChIKey: GIAVIMLLWTWHHZ-XCWJXAQQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.44, ALogP 1.05, HBA 8, HBD 4, PSA 135, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: KENGQNHOYJFIKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.57, ALogP 5.49, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc(C)c(-c3cc4c(o3)CCN(C(=O)CC#N)C4)n2)cc(OC)c1OC
InChIKey: AUQFDENAUUIHBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human HEL cells assessed as reduction in cell proliferation
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.49, ALogP 3.61, HBA 9, HBD 1, PSA 122.74, QED 0.56
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: FPNJPZMGGOFERG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.65, ALogP 3.57, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
InChIKey: DTPIGHJZEZDEAO-QCDSWUKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 493.61, ALogP 4.76, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: KWYIXQZKANFDQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.49, ALogP 2.84, HBA 6, HBD 1, PSA 89.45, QED 0.59
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
InChIKey: FRSGRURBNYCMBJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 3 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using PhAc-Lys-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.61, HBA 7, HBD 4, PSA 111.91, QED 0.27
Compound (SMILES): C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIKey: WIQPRGHWWVQNAA-CPYXBQISSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in amyloidbeta 40 level after 24 hrs by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.47, ALogP 1.9, HBA 7, HBD 1, PSA 110.77, QED 0.7
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4c3)nnc21
InChIKey: ZQSFRZOCLWDZFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.53, ALogP 3.18, HBA 8, HBD 2, PSA 79.61, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: QREOOMDZLBVDEH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 313.42, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCNc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: NNPYKOUQBYDERN-UQIIZPHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.58, ALogP 4.22, HBA 4, HBD 4, PSA 87.38, QED 0.41
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCN12
InChIKey: OIJOGIXKKXNSED-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: SPFLTRPMPWDMHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): CCCCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PLBGFBROZZUTKG-WZVLTGPMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in TNFalpha secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.5, ALogP 2.42, HBA 7, HBD 3, PSA 104.81, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: OXSANGDEICDQFL-AZUAARDMSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.01, ALogP 2.66, HBA 5, HBD 1, PSA 100.78, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JHRCZIKHMOJCKF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.52, ALogP 3.64, HBA 7, HBD 1, PSA 76.31, QED 0.71
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: MJPLLQALEKMINY-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of deacetylation activity of recombinant human N-terminal His6-tagged SIRT2 (2 to 389 residues) expressed in Escherichia coli using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate measured after 12 mins by HPLC analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 853.15, ALogP 0.06, HBA 9, HBD 12, PSA 303.65, QED 0.03
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: DASPIDBDCDSNEY-IXCJQBJRSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 744.74, ALogP 4.23, HBA 10, HBD 5, PSA 223.04, QED 0.03
Compound (SMILES): CNC(=O)C[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: SXDPQGRNHSLZPC-ZJNRKIDTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 by mobile shift assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.37, ALogP 3.65, HBA 6, HBD 3, PSA 101.19, QED 0.46
Compound (SMILES): C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: RLHPCSSGTQNSJN-FOMNRLOISA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of strychnine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.34, ALogP 2.6, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): NC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIKey: NFBPYNYPYRTHSU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 in TGFbeta-stimulated human NHLF cells assessed as reduction in SMAD2 nuclear translocation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.34, ALogP 2.76, HBA 6, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O
InChIKey: HBEGNHDSKKYWSU-APPZFPTMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.06
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/OC1CCCCO1
InChIKey: TVSBFABKPKRLPK-XMHGGMMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.44, ALogP 0.24, HBA 7, HBD 3, PSA 140.31, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: FOBNRLCTUZWQPI-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.33, ALogP -1.12, HBA 11, HBD 3, PSA 177.7, QED 0.54
Compound (SMILES): Cl.Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: PXAIBELDQYOOGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): O=C(NCc1ncccc1Cl)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: FAJPCWJOVZXPHP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.38, ALogP 3.98, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)cc1
InChIKey: JDTPAPCDHPQTGX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.57, ALogP 3.3, HBA 5, HBD 1, PSA 92.78, QED 0.6