lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.001 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1
InChIKey: QAWHHEOBNCCSJP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1 (unknown origin)-mediated multidrug resistance in MDCK2 cells co-expressing MRP1 (unknown origin) assessed as potentiation of daunorubicin-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 498.66, ALogP 4.23, HBA 7, HBD 1, PSA 88.24, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 phosphorylation at Thr308 in EGF/insulin-stimulated human A2780 cells incubated for 1 hr followed by stimulation for 15 mins by Western blot analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.352 nM (pChEMBL 9.449999809265137)
Descriptors: MW 4111.66
Compound (SMILES): C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: QUAFYIJGNASVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 408.48, ALogP 0.6, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1
InChIKey: YUJXKTRZTBIDCL-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 1.67, HBA 7, HBD 2, PSA 114.25, QED 0.75
Compound (SMILES): CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I] DOI from 5HT2A receptor (unknown origin)
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1
InChIKey: VSKGLHFFVHEIJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 443.81, ALogP 6.23, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
InChIKey: AVKAVKZKOFSSMY-DEOSSOPVSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of V5-tagged SMYD2 (unknown origin) transfected in HEK293 cells co-transfected with FLAG-tagged p53 assessed as reduction in p53 methylation at K370 residue measured after 20 hrs by immunoblot analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.68, ALogP 4.21, HBA 7, HBD 1, PSA 85.21, QED 0.53
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3 (unknown origin) using Ac-DMQD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2beta autophosphorylation (unknown origin) in presence of ATP by radiometric kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C[C@@H]2O)S1
InChIKey: XIBRBQOZJDMOOG-RULNZFCNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: SERAEYFDVQXTIX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system after 1 hr by Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at H1 receptor (unknown origin)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsome suspension using amodiaquine substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](OC)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JRZSXVZVOPYSIU-JGKVKWKGSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.03 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1
InChIKey: QAWHHEOBNCCSJP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human H69AR cells assessed as potentiation of daunorubicin-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 498.66, ALogP 4.23, HBA 7, HBD 1, PSA 88.24, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in EGF/insulin-stimulated human A2780 cells assessed as reduction in phosphorylation at Thr246 incubated for 1 hr followed by stimulation for 15 mins by Western blot analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged CECR2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: QUAFYIJGNASVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.48, ALogP 0.6, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I] DOI from 5HT2C receptor (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1
InChIKey: VSKGLHFFVHEIJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.81, ALogP 6.23, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 1744.1 nM (pChEMBL 5.760000228881836)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) assessed as reduction in GST-Six1 phosphorylation in presence of ATP by radiometric kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C[C@@H]2O)S1
InChIKey: XIBRBQOZJDMOOG-RULNZFCNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 21.13 nM (pChEMBL 7.670000076293945)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at muscarinic M4 receptor (unknown origin)
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome suspension using dextromethorphan substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.1 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged TAF1 bromodomain 2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: QUAFYIJGNASVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.48, ALogP 0.6, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) assessed as reduction in nucleolin phosphorylation in presence of ATP by radiometric kinase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at muscarinic M5 receptor (unknown origin)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome suspension using midazolam substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.3 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells using histone H3.3 as substrate incubated for 18 to 24 hrs by nano-BRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: QUAFYIJGNASVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.6, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase9 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 748.23 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 390.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Antagonist activity at sigma 2 receptor (unknown origin)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome suspension using diclofenac substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1R receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incubated for 4 hrs by biosensor assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B (332 residues) expressed in CHO cells using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: ATP competitive inhibition of recombinant human CK2alpha2 (1 to 335 residues)/CK2beta2 (1 to 193 residues) expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of varying level of [gamma-32P]ATP by Dixon-plot analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Antagonist activity at sigma 1 receptor (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome suspension using omeprazole substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R receptor expressed in CHO cell membranes after 60 mins by liquid scintillation spectrometry analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Mca-RPPGFSAFK (Dnp) as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 369.37 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 1757.2 nM (pChEMBL 5.75)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells clamped at -80 mV stimulated +20 mV for 2 sec followed by repolarized to -50 mV for 5 secs by electrophysiological analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes assessed as increase in G-protein coupling by measuring [35S]GTPgammaS binding after 90 mins in presence of [35S]GTPgammaS by liquid scintillation analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of ECE1 (unknown origin) using Mca-RPPGFSAFK (Dnp) as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1
Measurement: IC50 = 86.59 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin) using Mca-PLGL-Dpa-AR as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 3243 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 93.49 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Mca-PLGL-Dpa-AR as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 92.26 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) mediated KRAS activation by HTRF method
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-PLGL-Dpa-AR as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 489.44 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 637.88 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using FRETGATE-16 as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 609.54 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of N-terminal His6/SUMO-tagged full length human ATG4B expressed in Escherichia coli BL21 (DE3) cells using His-LC3B-GST as substrate preincubated with enzyme for 1 hr followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 69.37 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged SOS1 (564 to 1049 residues)/N-terminal his6-tagged KRAS (unknown origin) protein-protein interaction incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) by SPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Affinity On-target Cellular interaction (PRESTO-Tango concentration response assay (by the NIMH-PDSP)) EUB0000353a MRGPRX2
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 74.56 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a HTR6
Measurement: Ki = 748.23 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5