lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(n1)NC(=O)CO2
InChIKey: VLJIZRUPFJDCLU-SFYKDHMMSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.58, ALogP 2.49, HBA 6, HBD 4, PSA 121.45, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: SYVKKOYDFPRSCT-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.07, ALogP 3.81, HBA 5, HBD 3, PSA 96.53, QED 0.42
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cscn3)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: VOKAPTAFWOYVRL-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 851.9, ALogP 6.94, HBA 11, HBD 7, PSA 248.94, QED 0.06
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: HKUXRSRBHMQSOX-IMRHEYAYSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 416.52, ALogP 4.9, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CC(n1cc(-c2cncc(N3CCCC3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: JBGBUFUBLTWPJP-GWQXNCQPSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.64, ALogP 3.14, HBA 9, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): COC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)nc1C
InChIKey: QSCXDRFEQOCBGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.5, ALogP 2.47, HBA 10, HBD 3, PSA 149.19, QED 0.5
Compound (SMILES): Nc1nc2ncc(C(=O)N3CCOCC3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: VPPHWRIJAAIFBJ-UHFFFAOYSA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)cnc2nc1N
InChIKey: ZBECLOIHHUMJIU-CQSZACIVSA-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 467.46, ALogP 4.13, HBA 7, HBD 1, PSA 110.78, QED 0.47
Compound (SMILES): CO[C@@H]1C[C@H](c2ccnc(N3CC[C@@H](F)C3)n2)CN(C(=O)c2c[nH]c(C#N)c2)C1
InChIKey: OVZHFGJRKASRRF-ZMSDIMECSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to human CDK8 (1 to 403 residues)/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.44, ALogP 1.87, HBA 6, HBD 1, PSA 98.14, QED 0.84
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2F)s1)C(=O)O
InChIKey: HMOZKMQLAHKYPR-SNVBAGLBSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](C)C(=O)O)cc1Cl
InChIKey: UELJQKAORKNDGX-UVQZXEQTSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-VGOFRKELSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: XBXOZRBYWHYQBI-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 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 824.98, ALogP 8.2, HBA 14, HBD 4, PSA 162.88, QED 0.04
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)c1
InChIKey: LTNOUJXZEAYXLJ-RUZDIDTESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 589.06, ALogP 6.69, HBA 4, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: PJUBWYOALFSGQQ-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 271.4, ALogP 3.43, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
InChIKey: GRSDFJKIPSSZCC-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc([N+](=O)[O-])c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: ABZXHEKKXWUKRT-WSZKRTDOSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 571.07, ALogP 7.64, HBA 5, HBD 2, PSA 101.7, QED 0.14
Compound (SMILES): CC1(c2csc(N)c2C#N)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c2C#N)C1
InChIKey: JFZSWBJTELURCY-VJRWVNOISA-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 563.71, ALogP 2.54, HBA 11, HBD 2, PSA 130.36, QED 0.54
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(F)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: UYHDMKKNDOWFOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.59, ALogP 6, HBA 9, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN1CCCC[C@@H]1C(=O)O
InChIKey: MNSLJYWWCGDCIH-CMTIAEDTSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.62, ALogP 5.55, HBA 6, HBD 1, PSA 81.12, QED 0.44
Compound (SMILES): Cc1cc(N2CC3CCCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: WRXNKXBEIXNIRG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 411.52, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C)CC1
InChIKey: SPXOEIPPYAHOJP-QVYRIUEQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.3
Compound (SMILES): O=C(O)C[C@H](CN1CCC(F)(F)C(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: BFEFMGWNNIZYIF-MIHMCVIASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: AAZSUGBFROOXKG-QGZVFWFLSA-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 459.56, ALogP 2.64, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): COc1ccccc1C1NC(C)(C)C2CC=C(C)C1C2
InChIKey: PWDAOPWOHZADTG-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2=O
InChIKey: UPZITOJYWOFVHZ-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 = 144.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.36, ALogP 4.14, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LOPMFFNRMXJMAE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.61, ALogP 3.81, HBA 9, HBD 2, PSA 110.73, QED 0.51
Compound (SMILES): COc1ccc(C2NC(C)(C)C3CC=C(C)C2C3)cc1
InChIKey: CLDJQDDTGKQJOF-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC(O)C1
InChIKey: QGNOTMDZVJXMTP-RPWUZVMVSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 1, PSA 45.59, QED 0.66
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCN(C)CC1
InChIKey: SAUNAQDXILRHLM-OAHLLOKOSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.56, ALogP 5.26, HBA 6, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4COCC4C3)nc2OC(C)C)c1
InChIKey: QWIXFEUAXZQEDH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.53, ALogP 3.2, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: YWMRJGWYRBBPFX-ZRRKCSAHSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.06, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCN1)C2.Cl
InChIKey: XVTCSIOQRDASKW-UQIIZPHYSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.51, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nc3)nn2)c1
InChIKey: RDAWXPQQXSOVIE-OAQYLSRUSA-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 433.56, ALogP 3.15, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIKey: BVAKVAMFTDAABQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.5, ALogP 3.87, HBA 8, HBD 3, PSA 122.89, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCC(N(C)C)C1
InChIKey: BBVUWBCGPPLQOG-LAVGQFJYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 567.5 nM (pChEMBL 6.25)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.27
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCCC4C3)nc2OC(C)C)c1
InChIKey: UIPFEEWAAPNKAS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.58, ALogP 4.74, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1c(COc2nc(OCc3cccc(C#N)c3)c(CNC(C)(C)CCC(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HOSMVWVMIHBETH-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.12, ALogP 7.47, HBA 6, HBD 2, PSA 104.47, QED 0.17
Compound (SMILES): CCCCCN(CCCCC)C(C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1
InChIKey: OYLJUWDAOVQPJD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.69, ALogP 8.68, HBA 2, HBD 0, PSA 20.31, QED 0.16
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)cn1
InChIKey: ZYLAPCHDEWGXGS-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 485.59, ALogP 2.58, HBA 6, HBD 2, PSA 90.7, QED 0.56
Compound (SMILES): CCOc1cc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN[C@@H](C)C(=O)O
InChIKey: HVPQFFILKBCIPU-GLYQVZKVSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.01, ALogP 6.55, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: KAECYLSSZNSARI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.48, ALogP 2.95, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1cc(N3CC(C)(c4csc(N)c4C#N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)n1)CCC2
InChIKey: RJJMBYSDHKIXQS-KKIUXKEOSA-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 669.23, ALogP 3.69, HBA 12, HBD 1, PSA 132.67, QED 0.4
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1O
InChIKey: NFKXBVRFXQWUDC-MDZVADFISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.08, ALogP 6.53, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NS(C)(=O)=O)c1ccc(Cl)cc1
InChIKey: OKOFKCWPHICPOZ-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 577.15, ALogP 2.71, HBA 6, HBD 4, PSA 133.47, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2
InChIKey: HWBNAXYDBPAKQI-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 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.36, ALogP 4.14, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](CO)C(=O)O)cc1Cl
InChIKey: DYPQNOTVVLFLKD-VQCQPQSOSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 567.09, ALogP 6.57, HBA 5, HBD 3, PSA 102.58, QED 0.19
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3C[C@H]4CC[C@@H](C3)N4)n2)C1
InChIKey: ZMVUBGUYYPGEFB-KDURUIRLSA-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 563.73, ALogP 1.52, HBA 12, HBD 2, PSA 128.69, QED 0.51
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)C(=O)O
InChIKey: SWKRNLKREYUUDM-PKTZIBPZSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 5.29, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Agonist activity at GluN1/GluN2B (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-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 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): CO[C@@H]1C[C@H](c2ccnc(N3CC[C@@H](F)C3)n2)CN(C(=O)c2c[nH]c(C#N)c2)C1
InChIKey: OVZHFGJRKASRRF-ZMSDIMECSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.44, ALogP 1.87, HBA 6, HBD 1, PSA 98.14, QED 0.84
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2F)s1)C(=O)O
InChIKey: HMOZKMQLAHKYPR-SNVBAGLBSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
InChIKey: GRSDFJKIPSSZCC-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCCN1C1CCNCC1
InChIKey: XWFQPTXKHAFDIE-WLNXZIBISA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 565.12, ALogP 4.18, HBA 8, HBD 3, PSA 122.54, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C)CC1
InChIKey: SPXOEIPPYAHOJP-QVYRIUEQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.3
Compound (SMILES): O=C(O)C[C@H](CN1CCC(F)(F)C(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: BFEFMGWNNIZYIF-MIHMCVIASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LOPMFFNRMXJMAE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 536.61, ALogP 3.81, HBA 9, HBD 2, PSA 110.73, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCC(N(C)C)C1
InChIKey: BBVUWBCGPPLQOG-LAVGQFJYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.27
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: DDGCZCLMJQHWKC-VSCHAGRFSA-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 565.12, ALogP 4.3, HBA 8, HBD 3, PSA 136.53, QED 0.47
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2C (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC(CF)CC(O)c1ccc(Cl)cc1
InChIKey: ASFRLTODYTWPAU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 485.92, ALogP 4.27, HBA 6, HBD 3, PSA 105.54, QED 0.36
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2F)s1)C(=O)O
InChIKey: HMOZKMQLAHKYPR-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
InChIKey: GRSDFJKIPSSZCC-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: WSNRARIHQJBJHC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 755.76, ALogP 1.71, HBA 13, HBD 5, PSA 214.98, QED 0.06
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2D (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(C)cc3)nc21
InChIKey: AZFCJCYFTNDHLH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.46, ALogP 4.38, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2cc(OC(F)F)ccn2)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIKey: VWOREKMDOXLJNO-CIEINVKXSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.97, ALogP 4.96, HBA 6, HBD 1, PSA 87.66, QED 0.38
Compound (SMILES): COC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)nc1C
InChIKey: QSCXDRFEQOCBGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.5, ALogP 2.47, HBA 10, HBD 3, PSA 149.19, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIKey: BVAKVAMFTDAABQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.5, ALogP 3.87, HBA 8, HBD 3, PSA 122.89, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: KAECYLSSZNSARI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.48, ALogP 2.95, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha receptor assessed as inhibition constant
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccc(C)c(C)c1n2CC(=O)O
InChIKey: DEHFFAAOXIPLNU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.53, QED 0.76
Compound (SMILES): C=CS(=O)(=O)N1CC[C@@H](Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: POXFGBYTFAADDD-MRXNPFEDSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.53, ALogP 2.95, HBA 9, HBD 3, PSA 135.36, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1Br
InChIKey: MUKMRJOLSGJXDI-ISRFRVOZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)ccc1F
InChIKey: ZMHVETOBTIKSFO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 273.55 nM (pChEMBL 6.559999942779541)
Descriptors: MW 339.4, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccsc2)c1
InChIKey: VSDKDJUMYJCTEZ-HNQUOIGGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 274.3, ALogP 3.05, HBA 4, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): CC1(O)CCN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)CC1
InChIKey: XACCPMCBQZARAX-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
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 566.73, ALogP 1.93, HBA 12, HBD 2, PSA 136.89, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIKey: NINUAILLDGNJAJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.76, ALogP 3.29, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: SIOIESLSYDMPGP-VLWXVSHYSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to PSD-95 (unknown origin) assessed as binding constant (Kd) by MST analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 4191.89