lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING AQ variant incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Mus musculus
UniProt: P34968
Assay: Agonist activity at mouse 5-HT2CR
Measurement: EC50 = 74.37 nM (pChEMBL 7.130000114440918)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to TRKC (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NTRK1 (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged human STING CTD assessed as dissociation constant by SPR analysis
Measurement: Kd = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1
Measurement: EC50 = 682.19 nM (pChEMBL 6.170000076293945)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of STK24 (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at rat 5-HT2CR
Measurement: EC50 = 70.17 nM (pChEMBL 7.150000095367432)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged human STING CTD assessed as dissociation constant by MST analysis
Measurement: Kd = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A expressed in CHO cells coexpressing Galpha15 by FLIPR calcium assay
Measurement: EC50 = 31530 nM (pChEMBL 4.5)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged human STING H232 variant assessed as dissociation constant by SPR analysis
Measurement: Kd = 5680 nM (pChEMBL 5.25)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at recombinant human 5-HT7 expressed in HEK293 cells by FLIPR calcium assay
Measurement: EC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of UGT1A1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced STING pathway activation in human THP1-Dual KI-hSTING-R232 cells incubated for 24 hrs in presence of 5 microg/ml cGAMP by reporter assay
Measurement: EC50 = 20530 nM (pChEMBL 4.690000057220459)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in Flp-In-CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2S receptor expressed in Flp-In-CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: NINPMDMHYMIAAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 230.22, ALogP 0.24, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: GQYAPABEHYYDFU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 808.85, ALogP 7.14, HBA 9, HBD 6, PSA 227.26, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C1=O
InChIKey: PZFSITQWWAXSIU-BEKPXGFUSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1219.93
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: PLKZELWSZVVZSB-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.56, ALogP 3.12, HBA 6, HBD 3, PSA 88.17, QED 0.59
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]c3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: RZWXTFQVEJMJIR-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: QBMCEOOEYMRYQJ-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): COc1cncc(-c2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)on2)c1
InChIKey: FGMHRUIYGKKOGX-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.58, ALogP 3.87, HBA 8, HBD 1, PSA 85.42, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)n1
InChIKey: PDUDPXZEQCFLNN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.34, ALogP 3.89, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)c1cccc(N2CCOCC2)c1
InChIKey: VCVBJQXZKKXENS-MQNHUJCZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cc1F)COC3
InChIKey: RUFSLGUPQVHJMD-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 512.47, ALogP 4.59, HBA 7, HBD 1, PSA 107.12, QED 0.39
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)cc(C)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: OSRYJUIRSKYLGT-GNFJTHHVSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1206.52
Compound (SMILES): CCC1=N[C@@H](C)CC1(c1ccccc1)c1ccccc1
InChIKey: UPZKJIHNKKJIKX-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.38, ALogP 4.62, HBA 1, HBD 0, PSA 12.36, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: RHECGINYIHHGMQ-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.88, ALogP 1.58, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC(NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: CJTLAAJFHHLYQH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 459.56, ALogP 2.64, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cocn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FCAXEPVNYYHYPT-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: DVPNWJZTVDLKEN-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.56, ALogP 1.97, HBA 7, HBD 3, PSA 95.95, QED 0.54
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: MIIIVCKKSPGIMV-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.63, ALogP 2.99, HBA 9, HBD 1, PSA 84.11, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nc2cccc(Cl)c2s1)c1ccccc1
InChIKey: YJIHSFLPKFQMCV-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.81, ALogP 3.75, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: GMGAZRPNWFLSPN-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.59, ALogP 2, HBA 10, HBD 1, PSA 97, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCC4(C3)NC(=O)NC4=O)n2)C1
InChIKey: XEORFSAKNBKURO-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 620.74, ALogP 0.76, HBA 13, HBD 3, PSA 174.86, QED 0.37
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: VVQUZSHZGZOQRU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.5, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCOCC3)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: MZMOONREFNYRMR-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 500.99, ALogP 1.53, HBA 10, HBD 1, PSA 108.84, QED 0.59
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: PJZDVPFJAQJENP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.58, ALogP 4.8, HBA 6, HBD 3, PSA 92.71, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3F)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: GCEBODNQXOMAIF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.53, ALogP 3.56, HBA 9, HBD 1, PSA 92.11, QED 0.46
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)Nc1ccccc1N
InChIKey: XLWBRVPIBRPCJA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.67, ALogP 6.6, HBA 5, HBD 3, PSA 89.27, QED 0.15
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PLBCFQQWNPMSOW-CMHXLWDHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1245.49
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: AKLIQIUVXGTLRU-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.54, ALogP 1.06, HBA 7, HBD 4, PSA 129.81, QED 0.42
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KVOWVZVYTJJULW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)cc1F
InChIKey: FJHYIWKMKYXTQL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.42, ALogP 4.79, HBA 4, HBD 1, PSA 66.32, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: PKOWVIKPZYHSMQ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.55, ALogP 2.59, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): C=CC(=O)N1CCc2c(nc(OC)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: HTYUAUPLELMKSB-GFCCVEGCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.91, ALogP 1.7, HBA 9, HBD 1, PSA 105.6, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): CC1=CCC2CC1C(c1ccccc1)NC2(C)C
InChIKey: LPTMXATZYIPGPK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 241.38, ALogP 4.08, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N[C@@H](C)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)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: KUPKJLDMJOQKBH-VWLPIEPWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1059.28
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(CC(=O)Nc2ccccc2N)cc1
InChIKey: HQIMPTHZVUGSBO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.66, ALogP 7.11, HBA 5, HBD 3, PSA 89.27, QED 0.18
Compound (SMILES): CCCNNC(=O)CCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: BGFOUVCGPHQKTJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.6, ALogP 4.63, HBA 5, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VFASYCPEEJOYLH-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 423.52, ALogP 1.29, HBA 6, HBD 4, PSA 120.58, QED 0.51
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: LRJDQOUQIKRAFE-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): C[C@H](c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC(C)(c3csc(N)c3C#N)C2)c1C#N
InChIKey: SRXNCXPRFAPSBE-CVOJIUGNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 602.74, ALogP 3.77, HBA 12, HBD 2, PSA 157.24, QED 0.39
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCC(C(=O)Nc2ccccc2N)C1
InChIKey: SDJQNDSKULTWDM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.65, ALogP 5.69, HBA 6, HBD 2, PSA 89.71, QED 0.27
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(C(F)(F)COc2ccc(F)c(F)c2)cn1
InChIKey: CQPGHUXMAREPEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: IEJFDSCMHPYHKV-ZMIGPGBOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 23.93 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1232.4
Compound (SMILES): Cc1ocnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: UGDJRBPYYCIOGU-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(CCOc2ccc(F)c(F)c2)cn1
InChIKey: YZHBLJWECQTCQE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.39, ALogP 2.59, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Oc1ccc(C(=O)O)cc1F
InChIKey: YPQJADGTNCYNFN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 4.81, HBA 4, HBD 1, PSA 72.31, QED 0.64
Compound (SMILES): N#Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KROCJHFRIGWXLE-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.5, ALogP 2.07, HBA 6, HBD 3, PSA 101.28, QED 0.65
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1Cn1ccc(C(=O)Nc2ccccc2N)c1
InChIKey: ICJBEANVOVDGGB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.59, ALogP 6.42, HBA 5, HBD 2, PSA 82.17, QED 0.26
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LBOWIXMTWWGDAG-ZASNBZHNSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 36.78 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1189.38
Compound (SMILES): O=C(O)Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LDMXYQOKWPMXRN-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 438.53, ALogP 1.82, HBA 6, HBD 4, PSA 114.79, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: OHTKEQMZEIUZAJ-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 810.86, ALogP 7.43, HBA 9, HBD 7, PSA 236.05, QED 0.05
Compound (SMILES): Fc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: YNGBGUWVDMDJFJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 289.35, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)N1CCN(C)C[C@@H]1C
InChIKey: DHDUKFPCMAYHGL-JKSUJKDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 528.58, ALogP 5.14, HBA 6, HBD 1, PSA 73.83, QED 0.51
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CC5(CCC5NCC5CCC5)C4)nn3)nn2)c1
InChIKey: OAAWFEQEYSUXDT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.56, ALogP 2.55, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): CC(n1cc(-c2cncc(N3CCCC3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: NDUJUAPCHMBPQE-MQNHUJCZSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.67, ALogP 3.53, HBA 9, HBD 1, PSA 84.11, QED 0.5
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CCc1cc(Br)ccc12
InChIKey: AOPXUKXKZVSYNH-ZFWWWQNUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.27, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC(Oc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2)c1ccnn1C
InChIKey: RECMMBJKNQWDMZ-WIIYFNMSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 3.07, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): C#CCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: AWHWNINOHVUUFU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 806.83, ALogP 6.66, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): O=C(O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QTYXMOPYOSNNPX-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 424.5, ALogP 1.89, HBA 6, HBD 4, PSA 114.79, QED 0.51
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]c3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: RZWXTFQVEJMJIR-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: QBMCEOOEYMRYQJ-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)c1cccc(N2CCOCC2)c1
InChIKey: VCVBJQXZKKXENS-MQNHUJCZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)cc(C)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: OSRYJUIRSKYLGT-GNFJTHHVSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1206.52
Compound (SMILES): C=CC(=O)N1CCC(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: RHECGINYIHHGMQ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 393.88, ALogP 1.58, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cocn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FCAXEPVNYYHYPT-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: DVPNWJZTVDLKEN-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 452.56, ALogP 1.97, HBA 7, HBD 3, PSA 95.95, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCOCC3)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: MZMOONREFNYRMR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.99, ALogP 1.53, HBA 10, HBD 1, PSA 108.84, QED 0.59
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3F)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: GCEBODNQXOMAIF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.53, ALogP 3.56, HBA 9, HBD 1, PSA 92.11, QED 0.46
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: AKLIQIUVXGTLRU-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.54, ALogP 1.06, HBA 7, HBD 4, PSA 129.81, QED 0.42
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KVOWVZVYTJJULW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: PKOWVIKPZYHSMQ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 424.55, ALogP 2.59, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): C=CC(=O)N1CCc2c(nc(OC)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: HTYUAUPLELMKSB-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.91, ALogP 1.7, HBA 9, HBD 1, PSA 105.6, QED 0.66