lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)c(C#N)cc4F)cc3n2)CC1
InChIKey: WIQLQHJLURUMAP-HSZRJFAPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.07, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
InChIKey: HWQUEZSQZFCECF-ZOWNYOTGSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.46, ALogP 4.47, HBA 7, HBD 3, PSA 104.55, QED 0.42
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Cl)cn12)c1ccc(Cl)cc1
InChIKey: LUIGTAXUAFMPQZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.28, ALogP 5.62, HBA 4, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)c(C#N)cc4F)cc3n2)CC1
InChIKey: WIQLQHJLURUMAP-HSZRJFAPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.07, QED 0.52
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RGBWKRQKGURHQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.42, ALogP 1.74, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1Cl
InChIKey: DAIZHHMPKTVVJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccccc32)cc1
InChIKey: MQXHVDRLLDPMQG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUZQMRRXRBMKDI-OWXRPFKXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 733.83, ALogP -1, HBA 10, HBD 9, PSA 260.05, QED 0.06
Compound (SMILES): Cn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: MZSBUEFOZQDGFE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.39, ALogP 2.61, HBA 6, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: OOPJYDONKJPGOM-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 assessed as dissociation constant by SPR analysis
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): Cc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIKey: MGWKNFSOFRTXCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: RUAVAAXWRAUNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of tracer K5 binding to NanoLuc-fused AXL (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WYFIHMKPTDEJID-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to LDHA (unknown origin) by SPR analysis
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 597.69, ALogP 3.86, HBA 9, HBD 2, PSA 140.64, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C(C)C)CC3)nc3ccccc32)c1
InChIKey: XMBDDOKFMMUWQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.53, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: XIUACKVOZPGGAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFAR3 (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) using 5' FAM-KKKKEEIYFFF-CONH2 peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RPXUPQNHYGEYEU-BIHRQFPBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIKey: RXPRVDHTUVMMTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.44, ALogP 2.72, HBA 10, HBD 2, PSA 122.81, QED 0.4
Compound (SMILES): Cn1cc2cc(-c3ccc(CN4Cc5ncsc5C4=O)c(F)c3)ccc2n1
InChIKey: XFZVUORXFGXXCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic acetylcholine M5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.99, HBA 5, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: QNCJSYGDOXQRQP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit by Kinomescan method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.47, ALogP 5.22, HBA 6, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCc2ccccc2-c2cnc1[nH]2
InChIKey: SJFTZOLNFLMULZ-QSAPEBAKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.65, ALogP 5.35, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCCC1
InChIKey: SAQOBXZDPNLQSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cell membrane assessed as increase in GTPgammaS binding pretreated for 30 mins followed by [35S]GTPgammaS addition for 90 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.48, ALogP 5.84, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: GLFXFXOZHKJYEL-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 439.54, ALogP 5.83, HBA 7, HBD 1, PSA 94.62, QED 0.5
Compound (SMILES): COc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: HJLDSBZFVQXZLR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.51, ALogP 2.35, HBA 5, HBD 4, PSA 127.65, QED 0.33
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: HKKCQZRJLCIYQD-NPDZVAPOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 530.63, ALogP 2.2, HBA 10, HBD 3, PSA 153.73, QED 0.37
Compound (SMILES): COc1ccc2ncc(C#N)c(N3CCC(Cc4nc(C(C)C)no4)CC3)c2c1
InChIKey: OIKGUIRGSMTFAP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.48, ALogP 4.08, HBA 7, HBD 0, PSA 88.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21
InChIKey: SSWIRGSVVTWUMX-DFFAUCTHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 544.66, ALogP 2.51, HBA 10, HBD 3, PSA 153.73, QED 0.36
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to wild-type human partial length HASPIN (I452 to K798 residues) expressed in mammalian expression system measured after 1 hr by competitive binding assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: OMFQNPORJFLVAF-GZKVFJCDSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.71, ALogP 5.28, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): O=C(CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GGABAPWHMDCPPG-LFGLZHBQSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 965.16, ALogP 4.04, HBA 10, HBD 4, PSA 181.96, QED 0.16
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(O)c1cccc(Cl)c1
InChIKey: RQYBHYVLXAGXKU-IQXGBBENSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.06, ALogP 2.58, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIKey: PPICFYYJZAROHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.53, ALogP 5.23, HBA 3, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMMVXVMJWKBZQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 508, ALogP 6.31, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human recombinant 5-HT7A receptor expressed in HEK cells by radioligand completion assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: JSPCHURBYBJNPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 465.64, ALogP 2.28, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): CN(C)c1nccn2c(-c3cncnc3)c(-c3ccc(F)cc3)nc12
InChIKey: OOFPPUBMQAMSBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.36, ALogP 3.06, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): Cc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIKey: XZJKXGOWZFBPDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.55, ALogP 5.12, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by UPLC-MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(F)cc1
InChIKey: BNBZCXFBJXUZDH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using Histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: WSYLBNPTBTYVDS-OWDVXBOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: OVXPWLPUGMYBAI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha2b adrenergic receptor (unknown origin)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.26, ALogP 2.12, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 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: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCCNC(C)=O
InChIKey: HJOUELOCKKMZBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of the molecule to bind to the respective receptors. The Ki described in the results is the dissociation constant and measures the affinity of a non-radioactive test compound for the receptor. The IC50 shows the concentration of the substance required for achieving 50% inhibition of the receptors. Kd shows the affinity of the radio ligand to the receptor. Receptor inhibition is measured by the % of inhibition a binding specific control. Recombinant human cells (CHO-derived) and [1251]2-iodomelatonin compound labeling were used followed by incubation and detection at concentration of 0.01-0.05 nM by Scintillation Count, with Kd 0.04 nM and 0.085 nM, respectively. Incubation was performed for 60-120 min at 37° C.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 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: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Cc1ccccc1[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: AIAHOWZTSKFLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 463.32
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 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: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SNNXLQDLWSXFSU-UNHORJANSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1093.3
Compound (SMILES): N#Cc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: VTGRCTLDECIRKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.15, ALogP 4.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-MRWFHJSOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1
InChIKey: XBLAREFJDPHRAT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: NVANWUIOWBFDEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 461.01, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: MXOCTLMVBIGSKH-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.33, ALogP 3.26, HBA 7, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1
InChIKey: BSYIKIPUNRLIEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.37, ALogP 4.08, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: QLCSKZVXUOKPBG-UZNBVYRHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 865.09, ALogP 6.2, HBA 8, HBD 2, PSA 123.76, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)CN(C)CCCCOCCCCn2ccc3cc(ccc3c2=O)-c2cnc1[nH]2
InChIKey: BFGXDYFOPYGUQA-NDEPHWFRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 563.74, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.39
Compound (SMILES): Oc1ccccc1-c1nc(Cc2ccccc2)no1
InChIKey: YYPDSPUGDQIDOX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay technique
Measurement: IC50 = 21.94 nM (pChEMBL 7.659999847412109)
Descriptors: MW 252.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: WWUFZGRXZMNNTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.41, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: RIXYJFUGGXKHPG-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 538.7, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: FQFRYNVWFJCZOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: LCK Biochemical Assay: The standard protocol below describes the standard HotSpot Kinase Assay run by the Reaction Biology Corporation as a service.The substrate (poly(EY) (Glu:Tyr (4:1)) and the cofactors were prepared in fresh Reaction Buffer (20 mM Hepes (pH 7.5), 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 2% DMSO). To the substrate solution was then added the enzyme (LCK; recombinant human full-length (Genbank Accession #NP_005347); C-terminal His-tagged, expressed in insect cells), and the resulting solution was then gently mixed. The test compounds were dissolved in DMSO and then delivered into the kinase reaction mixture using acoustic liquid handling technology (Echo550; nanoliter range). The reaction mixture was incubated for 20 min at RT and then treated with 33P-ATP to initiate the reaction. After 2 hours of incubation at RT, kinase activity was detected using Reaction Biology Corporation's proprietary P81 filter-binding method.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-BZNQNGANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIKey: UGLQOTZNBCEHHB-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 90 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC80 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 412.84, ALogP 2.46, HBA 9, HBD 0, PSA 100.86, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
InChIKey: MMVOFFDQNAVGDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 288.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.4
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: AVKRLFMBOPHBOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.34, ALogP 4.51, HBA 5, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): O=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: IFQQSJCIINHYQE-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human GLS1 expressed in Escherichia coli strain BL21 (DE3) by ITC analysis
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 598.73, ALogP 5.36, HBA 9, HBD 2, PSA 128.22, QED 0.26
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: MXVXMWJOHZMDDT-ZDLGFXPLSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 72.31 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: WWZILGNFFPBJFT-PXNMLYILSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 47.74 nM (pChEMBL 7.320000171661377)
Descriptors: MW 274.2, ALogP 1.76, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WAPQUQFEOPBULC-YOMUDNKVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.69, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)cc2)CC1
InChIKey: XHKNPVMZBCKSLF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed in Sf21 using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): CCc1cc(-c2nc3c(Cl)cc(OC)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: DUWRZIFULVNPGV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in Ga15-HEK293 cells assessed as reduction in PAR2 AP 2-furoyl-LIGRLO-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.88, ALogP 4.43, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): CCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: PVTBYHYPWZSJAF-VMKDXUQRSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 658.93, ALogP 7.02, HBA 5, HBD 2, PSA 90.98, QED 0.13