lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: UPLBYBRHRHYVBJ-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 449.55, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): C[C@H](O)C(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BIIZRMOVMUFCNM-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 537.65, ALogP 1.4, HBA 10, HBD 2, PSA 119.82, QED 0.39
Compound (SMILES): CC(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WTNZEPHPKYVPCG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.62, ALogP 2.04, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): C=CC(=O)NC1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: VSAFZQBMLAUDDP-ZGTCLIOFSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.91, ALogP 1.78, HBA 8, HBD 2, PSA 105.16, QED 0.67
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CN)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: UVEPMACKDIWTQU-UMSFTDKQSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 783.8, ALogP 5.2, HBA 10, HBD 8, PSA 262.07, QED 0.07
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: GDQSIPBQQXPVHF-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.58, ALogP 5.28, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNC1(C(=O)Nc2ccccc2N)CCCC1
InChIKey: UROOLWJPXLATAJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 6.36, HBA 5, HBD 3, PSA 89.27, QED 0.24
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)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](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XZKPCJGNLGDFNI-UVMUOWLQSA-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 1246.43
Compound (SMILES): C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: YYJHZFOOIDGCFE-KPBNCHHWSA-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 554.7, ALogP 2.4, HBA 11, HBD 2, PSA 127.66, QED 0.57
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)Nc1ccccc1N
InChIKey: OXXSBNVFRUWHPY-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 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.69, ALogP 6.52, HBA 6, HBD 3, PSA 98.5, QED 0.12
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-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 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LADUIAMDKZVVSJ-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.65, ALogP 5.11, HBA 8, HBD 2, PSA 101.5, QED 0.47
Compound (SMILES): CCN1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: NLFVLKGQSNBPCV-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 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.64, ALogP 5.71, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: USPBJSKUJRYCEK-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 565.67, ALogP 6.1, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: JVNKVYGCQWKVQT-RBUKOAKNSA-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 366.47, ALogP 1.85, HBA 5, HBD 4, PSA 86.28, QED 0.63
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-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 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: PBPVWSQAEWVPQU-WXVVXWQXSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1725.18
Compound (SMILES): O=C(CN1CCOCC1)NCc1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: RGXZIMFKDQBCPH-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 = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.61, ALogP 4.45, HBA 8, HBD 2, PSA 97.84, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FVSHPCFEJRTBQJ-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 480.61, ALogP 2.61, HBA 7, HBD 3, PSA 95.95, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1-c1ccc(=O)n(C)c1
InChIKey: YKVZKNIQKVSEKM-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 601.71, ALogP 5.58, HBA 7, HBD 3, PSA 132.15, QED 0.21
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: WCYASGGKPSDZRF-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 537.61, ALogP 5.32, HBA 7, HBD 2, PSA 88.61, QED 0.47
Compound (SMILES): COC[C@@H](C)NC(=O)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: UURZRKLYBNNENH-QGZVFWFLSA-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 512.56, ALogP 5.26, HBA 7, HBD 2, PSA 94.6, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(C3CCCO3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: POHILYOUUDSDAS-UXMRNZNESA-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 450.58, ALogP 3.05, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): C[C@@]12CC/C(=C/CO)C[C@H]1CCc1ccccc12
InChIKey: HMLMODSANHDPOK-ZMRGCFQXSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.36, ALogP 3.61, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCCc2cccc(Cl)c2)cn1
InChIKey: LUINQHPTQVXROO-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 395.85, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nc2c(O)ccc(Cl)c2s1)c1ccc(O)cc1
InChIKey: KPHGIIMQIYEPEU-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 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.81, ALogP 3.16, HBA 6, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCCC3=O)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: ROCBFQPMZGNAHC-CQSZACIVSA-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 = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.98, ALogP 1.82, HBA 9, HBD 1, PSA 116.68, QED 0.59
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KJYKPLPGNQJYHF-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): NC(=O)CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JZGQEJKOMGJSHQ-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.57, ALogP 1.45, HBA 7, HBD 4, PSA 129.81, QED 0.39
Compound (SMILES): C#CCCC(=O)NCCCOc1cc(C)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c2cccc(NC(=N)N)c2)C(=O)O)c(C)c1
InChIKey: YUSYJMLCHIRWPN-QHCPKHFHSA-N
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 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 607.67, ALogP 0.64, HBA 7, HBD 8, PSA 224.83, QED 0.06
Compound (SMILES): C=CC(=O)N1CCc2c(ccnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GUHADDJCUPWYFD-CQSZACIVSA-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 = 106.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.9, ALogP 2.3, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-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 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): Cn1ccnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: WBZRCAWRHJZLJZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccon3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: VEQQQBIAQBRXCS-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: NZHSYYFRIXGLLY-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.51, ALogP 1.78, HBA 6, HBD 4, PSA 103.51, QED 0.53
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: GPMGYJFSIMDOOL-VWLOTQADSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: QGOHETSDMMJXBK-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 519.63, ALogP 4.53, HBA 8, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-JNSHFYNHSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-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 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): Cn1cncc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: OFAOKGFPYUBEJC-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): C=CC(=O)N1CCc2c(nc(C)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: UMLIFSVONCOHLY-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 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.91, ALogP 2, HBA 8, HBD 1, PSA 96.37, QED 0.72
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: GAGVLABBMCXUKL-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 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.65, ALogP 4.16, HBA 9, HBD 2, PSA 106.43, QED 0.5
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cccnc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: PGOTYSBDAJDYAV-VWLOTQADSA-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 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: HMITULLJXVWHQB-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 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 410.52, ALogP 2.2, HBA 6, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: ZOCDBXQJMLEJPH-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 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 565.62, ALogP 5.24, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1ncnc(n1)N2
InChIKey: ZESSORNRIKZVLM-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 = 286.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-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 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2cc(OCc3ncccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SIBCTMDOBPOBCG-HSZRJFAPSA-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 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GFGQHCBSGMMJNF-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: BURNLPGIBYAVDK-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 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.68, ALogP 5.48, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): C=CC(=O)N1CC2(CCC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)CC2)C1
InChIKey: QIKXPSNGPLRMMU-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 = 756.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.94, ALogP 2.36, HBA 6, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-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 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QEEHGEQTHZWMBR-XZOQPEGZSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.57, ALogP 2.73, HBA 8, HBD 4, PSA 121.54, QED 0.37
Compound (SMILES): CN1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: IPXMAXBUEDRPDH-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 551.64, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KVOWVZVYTJJULW-KAYWLYCHSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: OARLLWYZXGSJHA-XZOQPEGZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.54, ALogP 2.42, HBA 8, HBD 4, PSA 121.54, QED 0.38
Compound (SMILES): CC(C)n1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: SKFNMIIHVYPAQP-SANMLTNESA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.66, ALogP 3.55, HBA 8, HBD 3, PSA 104.54, QED 0.36
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LCOKRNKLIZAPQS-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): Cn1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)cn1
InChIKey: BYQCVLCSHPLFFI-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cncc(c2)-c2nc(ncc2F)N3)CC1
InChIKey: VGAMNGROGFUPQB-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 548.62, ALogP 4.49, HBA 8, HBD 2, PSA 118.57, QED 0.48
Compound (SMILES): NC1CCN(C(=O)c2cc(S(=O)(=O)Nc3nc4c(O)ccc(Cl)c4s3)ccc2O)CC1
InChIKey: LLHASKAXGJQRCZ-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.97, ALogP 2.73, HBA 8, HBD 4, PSA 145.85, QED 0.45
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(O)c1ccc(Cl)cn1
InChIKey: ZJEITEDIBHPUSP-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 454.89, ALogP 3.33, HBA 7, HBD 3, PSA 118.43, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-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 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal GST-tagged human recombinant CDK12/N-terminal FLAG and C-terminal 6X His-tagged Cyclin K expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: PBPVWSQAEWVPQU-WXVVXWQXSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1725.18
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCCc2cccc(Cl)c2)cn1
InChIKey: LUINQHPTQVXROO-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 395.85, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): C#CCCC(=O)NCCCOc1cc(C)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c2cccc(NC(=N)N)c2)C(=O)O)c(C)c1
InChIKey: YUSYJMLCHIRWPN-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.67, ALogP 0.64, HBA 7, HBD 8, PSA 224.83, QED 0.06
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-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 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): COc1ccc(C(O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIKey: GVNGLGMOHLFLJG-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.88, ALogP 3.88, HBA 7, HBD 3, PSA 114.77, QED 0.35
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Displacement of [3H]-1 from full length rat hippocampal membrane GluN1/GluN2A assessed as dissociation constant by scintillation counting analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-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 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-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 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3cccc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3F)ccn2n1
InChIKey: WCZYJWNVPLJLFK-SFHVURJKSA-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 439.88, ALogP 3.62, HBA 6, HBD 3, PSA 105.54, QED 0.43
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-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 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): [2H]C([2H])(NC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F)C(F)(F)C(O)c1ccc(F)cc1
InChIKey: FNRCSGQLGPGABP-KBMKNGFXSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 493.85, ALogP 4.01, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(F)c1ccc(Cl)cc1
InChIKey: YQWFKLQPKYCJDE-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 455.9, ALogP 4.91, HBA 5, HBD 2, PSA 85.31, QED 0.43
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-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 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK13/N-terminal FLAG and C-terminal His-tagged Cyclin K expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCCc2cccc(Cl)c2)cn1
InChIKey: LUINQHPTQVXROO-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 395.85, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: XTHBEIHRROLCCC-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 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 535.65, ALogP 4.47, HBA 5, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-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 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-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 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-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 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-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 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58