lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A catalytic domain (580 to 941 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: PVYMEWFIIZLAAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.6, ALogP 5.53, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: IJIMBHRRVMFBCK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HYSWJWUKPITTJW-VWJSQJICSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 303.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.06, ALogP 4.9, HBA 8, HBD 2, PSA 118.5, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NWLLJGVSVSXYSN-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.53, ALogP 4.09, HBA 6, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XNKXKMIABXRUNJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 638.72, ALogP 5.08, HBA 8, HBD 2, PSA 137.4, QED 0.24
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cc[nH]n3)ccc12
InChIKey: HOWNBGZWAXBZST-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3nc(NS(C)(=O)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OVOIHWKNZQREEB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins by alphalisa assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 2.83, HBA 6, HBD 1, PSA 96.67, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: KSJFCHKRVINFCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 400.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): Cn1c(C(N)=O)cc2c1-c1ccncc1OC21CCOCC1
InChIKey: LVQICVKIHBQMRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 299.33, ALogP 1.58, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1
InChIKey: BQFCFEKFFSVPDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 272.31, ALogP 2.39, HBA 5, HBD 2, PSA 75.97, QED 0.75
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-HSZRJFAPSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Channel.Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 nM of radiolabeled [3H]-Gabapentin in assay buffer containing Hepes-KOH 10 mM, pH 7.4.NSB (non specific binding) was measured by adding 10 μM pregabalin. After 60 min incubation at 27° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.Readings were performed in a Trilux 1450 Microbeta radioactive counter (Perkin Elmer).
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(=O)O
InChIKey: COWAOBZJUFXZPY-QUCCMNQESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.58, ALogP 0.85, HBA 9, HBD 7, PSA 205, QED 0.07
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1Cl
InChIKey: LFJKGEYLBWLFPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.03, ALogP 6.5, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: TZFKQPVOFBQHAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br
InChIKey: DWUBYIFZVUOBSF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41498
Assay: Inhibition of N-terminal His-tagged full length rat LMW-PTP expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.15, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TXXMJHUJXUWXNR-XOJVSUSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1092.25
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 551.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: QYNJVRUBTKSLBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ZOGMUJPGFSULRA-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 433.51, ALogP 3.7, HBA 6, HBD 2, PSA 96.45, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1C
InChIKey: RZAUUURMPYOKSI-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.56, ALogP 2.79, HBA 7, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): O=S1(=O)CCN(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4Cl)c[nH]c23)CC1
InChIKey: NIIPWXCPEONJIK-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.99, ALogP 2.68, HBA 7, HBD 3, PSA 103.01, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HXBRBOYWXDLHDC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: GPCRScan assay: inhibition of Alpha1B
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 596.69, ALogP 5.86, HBA 6, HBD 3, PSA 115.88, QED 0.2
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: NKRKZXSPGIZNOA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 468.69, ALogP 5.25, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DJEJEZCTGDBUIC-DHSLYTQISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 535.66, ALogP 6.28, HBA 7, HBD 3, PSA 145.38, QED 0.05
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AODKDQVAHNORKL-VIZOYTHASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 337.37, ALogP -0.38, HBA 7, HBD 3, PSA 158.35, QED 0.51
Compound (SMILES): OCCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: BRGBSNFNWHEGOM-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in CHOK1 cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.54, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIKey: CBHNKMDPARMMCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.55, ALogP 5.29, HBA 6, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: VILQHBIGBISKQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.42, ALogP 2.02, HBA 9, HBD 2, PSA 119.15, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(OC)c(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: GLBHKTWFYVXFBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human carbonic anhydrase 13 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: NQGBGSTYVHBWKT-UXBLZVDNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 829.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 291.31, ALogP 3.44, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: BCMNXZCLONGCPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube.(3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of Butaclamol (final concentration 10−5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10−5M) was added into the specific binding tube (SB) of each test compound.(4) 10 μL of radioactive ligand 3H-Spiperone was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37° C. for 20 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.(6) The scintillation vials were put into Liquid Scintillation Counter for counting.Inhibition rate(I%)=(Total binding tube cpm−compound cpm)/(Total binding tube cpm−nonspecific binding tube cpm)×100% .
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.51, ALogP 3.21, HBA 6, HBD 1, PSA 79.04, QED 0.62
Compound (SMILES): O=C(O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: ZZVWSUCYWBUTCA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha' expressed in HEK293T permeabilized cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.34, ALogP 1.92, HBA 7, HBD 2, PSA 97.98, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GBMRIVDGHPQYSU-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 10 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 640.59, ALogP 4.62, HBA 7, HBD 2, PSA 141, QED 0.21
Compound (SMILES): OCc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: GLBOWOIGYYJPEB-HNNXBMFYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: BOMYALWKPBXPTK-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 421.48, ALogP 3.83, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc4cnccc34)ccc12
InChIKey: QYHLJTSUFLTMRN-SFHVURJKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)[C@H]2SCCNC2=O)cc1
InChIKey: DEOSIXNYAKFGJK-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 266.32, ALogP 0.87, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: IDAOACOGMHNOPC-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 415.5, ALogP 3.78, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(C(=O)NO)cc4)nc(Cl)nc32)cc1
InChIKey: KKMODUSVCDDWLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 528.96, ALogP 4.23, HBA 9, HBD 5, PSA 160.08, QED 0.09
Compound (SMILES): Cl.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIKey: KOKWIYMHTUZOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.77, ALogP 3.76, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): Cn1cc(-c2cc(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n3ncnc3c2)cn1
InChIKey: ZFWQWZIPMKNTLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay at 1mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(F)cc2)c2nonc12
InChIKey: VYDYZRWQSRONCB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1.5 hrs by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: IPQYRXKDSURMLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biochemical Assay: IC50 values of test compounds were determined with an enzyme activity assay using the C-domain of MALT1 (amino acids 329-824). The readout parameter is the increase of fluorescence lifetime over time, proportional to enzyme activity.The assay employs a short peptide substrate labeled with the single fluorophore PT14 as a fluorescence lifetime probe sensitive to the cleavage state of the substrate (PT14: 6-(9-oxo-9H-acridin-10-yl)-hexanoate, AssayMetrics, UK). The peptide substrate has the following sequence: Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 (Product number BS-9117, Biosyntan, Germany, N-terminus to C-terminus from left to right in three letter code, Ac: acetyl group, Cys(PT14): cysteine residue with the fluorophore PT14 conjugated to the cysteine sulfhydryl group via a maleimide group; C-terminus of the peptide is amidated; within the substrate sequence written above, ^ indicates the scissile bond). The assay buffer consists of 200 mM Tris/HCl at pH 7.5, 0.8 M Na citrate, 100 μM EGTA, 100 μM DTT and 0.05% (w/v) CHAPS. The kinetic characterization of the enzymatic reaction led to the determination of a Michaelis Constant (KM) of 40 μM and a kcat value of 34 s−1. The assay was established for the 384-well plate format using black microtiter round well plates (Product number 95040020, Thermo Electron Oy, Finland). Test compounds were dissolved in 100% (v/v) DMSO or a mixture containing 90% (v/v) DMSO and 10% (v/v) H2O at a stock concentration of 100 mM. Serial dilutions of test compounds were prepared using either 100% (v/v) DMSO or a mixture containing 90% (v/v) DMSO and 10% (v/v) H2O.
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 434.25, ALogP 2.8, HBA 9, HBD 2, PSA 124.15, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)cn1
InChIKey: NHNMGPSJHCVDJD-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.34, ALogP 2.9, HBA 5, HBD 2, PSA 88.07, QED 0.52
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-LLNQJMKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BSUKRXZZCDPRGZ-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to APJ incubated for 30 mins by BRET assay
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1210.45
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)C(C)C
InChIKey: JUYMZGDZEIVCMZ-ZKMKTHNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to APJ incubated for 30 mins by BRET assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1079.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SUYRLPGKCVVVEL-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 753.91, ALogP 0.34, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): CCN(CCCCOc1ccc(C2CC(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4OC)cc3O2)cc1)Cc1ccccc1OC
InChIKey: RFJJUATUWWQTAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 710.91, ALogP 8.48, HBA 9, HBD 1, PSA 89.93, QED 0.09
Compound (SMILES): O=S1(=O)CCn2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c3cccc1c32
InChIKey: NDNVQRZXZHTRFT-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.47, ALogP 3.07, HBA 7, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC(=O)N(C)OC)cc(OC(=O)N(C)OC)cc3o2)cc1
InChIKey: BFOHLCXWDVQYDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 531.47, ALogP 3.44, HBA 11, HBD 0, PSA 146.52, QED 0.41
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIKey: FMCLDFJJIAZKCA-DGCLKSJQSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit (unknown origin) by kinome scan assay
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CO[C@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: PNLMCNAXDCPSHW-HOTGVXAUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.51, ALogP 3.67, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: SZQGSEKOXWECKF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 515.67, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: WTVWFZNHZAQDRY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human AKR1C1 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-AVPDZUQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): Cc1cc(NC2=NC3NCCCC3C(Nc3ccccc3S(=O)(=O)C(C)C)=N2)c(OC(C)C)cc1C1CCNCC1
InChIKey: ZXAPLYDEQIXKNR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells assessed as reduction in cell growth
Measurement: IC50 = 6851 nM (pChEMBL 5.159999847412109)
Descriptors: MW 580.8, ALogP 5.05, HBA 9, HBD 4, PSA 116.21, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: LCYONGDAANJLPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 448.93, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WSZHWBCEOHXGOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.51, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
InChIKey: LLVGRQUDHSCNNV-ODLFYWEKSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 using KKKSPGEYVNIEFG as substrate after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.84, HBA 4, HBD 2, PSA 81.99, QED 0.55
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-FPTDNZKUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): COCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIKey: GPNHYZOJBDPJHZ-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.42, ALogP 3.15, HBA 8, HBD 2, PSA 100.68, QED 0.64
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NKZTUIQTQVDTRI-RYUDHWBXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.37, ALogP 3.63, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cccnc12
InChIKey: REOHBDCKJQYOFZ-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cc[nH]n4)cc3)cc21
InChIKey: XWUXXBXEPKJMQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by ALPHAScreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.43, ALogP 3.42, HBA 3, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl
InChIKey: BXTXRTYCGTUURB-UHFFFAOYSA-N
Target: Toll-like receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O60602
Assay: Inhibition of human TLR5 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as assessed as inhibition of flagellin-induced NF-kappaB activation by quanti-blue SEAP reporter gene based spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.45, ALogP 4.9, HBA 4, HBD 1, PSA 53.07, QED 0.6
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4c(c3)OCCO4)ccc12
InChIKey: KNOSKPVYWKOAAP-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.51, ALogP 5.25, HBA 6, HBD 3, PSA 84.09, QED 0.36
Compound (SMILES): Cc1ccncc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XQLZXHQTAMMUIE-INIZCTEOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.48, ALogP 5.18, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(OC)cccc5n4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: OTASYYGEHSXRJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 549.6, ALogP 6.4, HBA 6, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c12
InChIKey: JHAOYQJEXGNMLP-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.45, ALogP 3.18, HBA 6, HBD 3, PSA 83.87, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(CN=[N+]=[N-])(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ZNCPNKLDPKQBMU-PTXBDFQUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain CB1 receptor assessed as decrease in forskolin-stimulated cAMP level stimulated for 30 mins followed by Eu-cAMP tracer addition and measured after 60 mins
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 439.56, ALogP 5.29, HBA 5, HBD 2, PSA 107.68, QED 0.38
Compound (SMILES): CCn1nc2c(c1-c1ccccc1)CCNCC2
InChIKey: NIPBXUNGNIREQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-CT from rat 5-HT7 receptor expressed in HEK293 cells by competitive radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 241.34, ALogP 2.26, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ncc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: QBQDRXNVVTZECL-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): O=C(c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1)N1CCCC1
InChIKey: AVSKRIBDSHZTQR-NRFANRHFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.59, ALogP 5.71, HBA 5, HBD 3, PSA 85.94, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1F
InChIKey: UINMSSDBWWHFFC-MRXNPFEDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.42, ALogP 3.36, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnn(CCN5CCOCC5)c4)nc23)cc1
InChIKey: KYWPMQJAUGPHCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.55, ALogP 4.99, HBA 6, HBD 0, PSA 56.32, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3cccc4ccccc34)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VPORMYBONMHESW-YJLRWSCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1150.36
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: HEZCSXMOOAADBW-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.49, ALogP 4.57, HBA 5, HBD 4, PSA 108.72, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FGELSDGMZMOQHT-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.54, ALogP 2.48, HBA 7, HBD 2, PSA 121.36, QED 0.54