lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: ZNVJJQWPIRYVED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: ALK1(ACL1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activity of compound against Muscarinic acetylcholine receptor M1 (CHRM1) by displacement of 3H-QNB
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 282.39, ALogP 4.15, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated type-2 collagen cleavage assessed as increase in intact collagen after 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: JGGBFOUTSJEGRT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of human TRIM24-phd-bromo (P790 to P977 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.43, ALogP 4.01, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NHDFEXRNVMOWCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.5, ALogP 2.7, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-LLVKDONJSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level after 5 days by mass-spectrometric method
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
InChIKey: VOZFGFKTXNHCLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells assessed as potentiation of decanoic acid-induced inhibition of forskolin-induced cAMP accumulation by measuring decanoic acid EC50 at 0.1 uM after 15 mins in presence of [3H]-cAMP by radiometric assay (Rvb = 9.22 to 13.1 uM)
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIKey: QPBWRFLJCZNADY-UGFHNGPFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.37, ALogP 2.42, HBA 7, HBD 3, PSA 126.19, QED 0.7
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Erk1 (unknown origin) pretreated for 30 mins followed by substrate addition measured after 5 hrs in presence of 1 mM ATP
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-IRLNSCPWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIKey: PMXSQTYWBDXQET-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.79, ALogP 2.48, HBA 6, HBD 2, PSA 105.96, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FSAPXEJFAWOTKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate measured after 120 mins in presence of [gamma33P]ATP by P81 ion exchange chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.45, ALogP 4.53, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12
InChIKey: TYTGOXSAAQWLPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.95, ALogP 1.89, HBA 7, HBD 2, PSA 100.79, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: UOHKZMQXEJGUES-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of His6-tagged PARP15 (unknown origin) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: QPIYTIVQAQQCFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 244.69, ALogP 2.63, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1
InChIKey: VQYRIMDBHKNCQV-WBWPUUECSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Competitive binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK9 cell homogenates assessed as W84 pIC50 at 1 nM after 2 hrs by liquid scintillation counting assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1358.66
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1
InChIKey: LZRHAZRGHSSHLR-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YJLXHQJWGPXYIB-CYDGBPFRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 (unknown origin)
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.53, ALogP -4.66, HBA 8, HBD 9, PSA 244.86, QED 0.09
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1
InChIKey: FDEJAQFDFFZDST-VIFPVBQESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): COC(=O)C1=C(Nc2cc[nH]n2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ROLCHEVCTYPUAG-XFFZJAGNSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.32, ALogP 1.72, HBA 7, HBD 3, PSA 121.99, QED 0.37
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1
InChIKey: XEKMGJCVLWWIGJ-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.44, ALogP 3.58, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c1
InChIKey: FQCJPXKPMAPSMR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccc5[nH]ncc45)cc3n2)C[C@H](C)O1
InChIKey: YEUPVQPLTSXRKA-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.68, HBA 8, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cc1
InChIKey: IPYGULVOAIXELM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.34, ALogP 2.84, HBA 5, HBD 1, PSA 69.14, QED 0.63
Compound (SMILES): COCc1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: DOCCEZKOLQKCHW-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: XWYWJQBVFPHFCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): N#CCCc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)ccc1C(N)=O
InChIKey: ZZYITTOYGFCFLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.54, ALogP 4.63, HBA 7, HBD 2, PSA 121.99, QED 0.34
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(CO)CN(CCCCc1ccccc1)CC2
InChIKey: WCPYKHQMSBMCQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.48, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: XEZXTGPKDIDEDJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468.52, ALogP 4.38, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PQSRTFRIOYFBRL-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.48, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): CN(C)Cc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: TUYXNAWZMZHVIU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 313.43, ALogP 3.55, HBA 4, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): Cn1c(C(=O)Nc2cccc(F)c2)cc2sccc21
InChIKey: XHXYEKXFMQFQOP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 3.63, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): OCc1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: GLFPUHMSENBNSW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.42, ALogP 0.86, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): O=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIKey: SQYZFDKEIMKUDV-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.88, ALogP 5.73, HBA 3, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3cnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: YWIDMRZQZDODER-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(F)cc2)CC4)cn1
InChIKey: OTDHPYIOOXCZJI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.49, ALogP 2.31, HBA 9, HBD 1, PSA 97.7, QED 0.51
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccc(Br)c1
InChIKey: RKDCCECDTARGNW-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.18, ALogP 1.19, HBA 2, HBD 3, PSA 59.35, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: UXRCGZMJGFMGKH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.42, ALogP 5.34, HBA 4, HBD 0, PSA 42.01, QED 0.46
Compound (SMILES): Cc1c(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)ccc[n+]1[O-]
InChIKey: NFUKLMJHYQPDNT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 359.43, ALogP 2.8, HBA 6, HBD 1, PSA 92.15, QED 0.57
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CCN(C)C)c3)c(=O)n12
InChIKey: NIJFKIZOLGBDPD-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.61, ALogP 3.86, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(CC5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CIEPFNWWFNULHV-QFIPXVFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of P110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.63, ALogP 4.06, HBA 8, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(N)=O)cn1
InChIKey: SAMVZXRRXPSQOE-NSCUHMNNSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 0.98, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): CCC(=O)CC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: DLRSWIOLHLOKKJ-BBHGBSPWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.68, ALogP 2.78, HBA 9, HBD 2, PSA 126.82, QED 0.44
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIKey: AMPDZRFNHCTPTF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.58, ALogP 3.95, HBA 9, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: CMOAVMXESDVBSR-SJOSXICLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.42, ALogP 1.53, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3nnc(C(C)(C)C)o3)n2)nc1C1(c2ccccc2)CC1
InChIKey: SVVZLGTVPFWKPA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.49, ALogP 3.28, HBA 9, HBD 1, PSA 121.43, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KAHZAJKBSOYTTD-DMQBUCSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1477.81
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: DNNWKNJHBAJUOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.07, ALogP 6.88, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): Cc1cc2c(cc(C(=O)Nc3ccccc3)n2C)s1
InChIKey: KLTLKQPLDGISMV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.8, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCCC3)cn2)n1
InChIKey: NASHAYHCDKSVRA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.6, ALogP 5.39, HBA 8, HBD 2, PSA 78.86, QED 0.54
Compound (SMILES): COc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1
InChIKey: XSCRSPVRNPIYMF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.55, ALogP 2.17, HBA 10, HBD 1, PSA 106.93, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2cccc(C(N)=O)c2)cc2sccc21
InChIKey: DZJVUXLPOAMPHN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 299.36, ALogP 2.59, HBA 4, HBD 2, PSA 77.12, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: QLIUUZSCTHFWCK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 483.53, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): Cn1c(C(=O)Nc2ccc(OCc3ccncc3)cc2)cc2sccc21
InChIKey: HWNKNRGWYNTGKJ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2
InChIKey: HIRCSKJASDNSMO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.37, ALogP 4, HBA 5, HBD 0, PSA 56.21, QED 0.5
Compound (SMILES): Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: QPIYTIVQAQQCFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 244.69, ALogP 2.63, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1
InChIKey: LZRHAZRGHSSHLR-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: RWBFOBXMHNKTCX-UDWIEESQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.45, ALogP 3.81, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): C[C@H]1CNC(=N)N1Cc1cccnc1
InChIKey: HGMUFJUNPMYLNE-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 36547 nM (pChEMBL 4.440000057220459)
Descriptors: MW 190.25, ALogP 0.81, HBA 2, HBD 2, PSA 52.01, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YJLXHQJWGPXYIB-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated vitronectin from human integrin alphaVbeta5 measured after 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 483.53, ALogP -4.66, HBA 8, HBD 9, PSA 244.86, QED 0.09
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1
InChIKey: FDEJAQFDFFZDST-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccccc12
InChIKey: QIILXVJHCJSXQI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.48, ALogP 3.18, HBA 7, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(F)cc2)CC4)cn1
InChIKey: OTDHPYIOOXCZJI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki > 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.49, ALogP 2.31, HBA 9, HBD 1, PSA 97.7, QED 0.51
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccc(Br)c1
InChIKey: RKDCCECDTARGNW-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 298.18, ALogP 1.19, HBA 2, HBD 3, PSA 59.35, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: UXRCGZMJGFMGKH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.42, ALogP 5.34, HBA 4, HBD 0, PSA 42.01, QED 0.46
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CCN(C)C)c3)c(=O)n12
InChIKey: NIJFKIZOLGBDPD-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.61, ALogP 3.86, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(CC5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CIEPFNWWFNULHV-QFIPXVFZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.63, ALogP 4.06, HBA 8, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIKey: AMPDZRFNHCTPTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.58, ALogP 3.95, HBA 9, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: CMOAVMXESDVBSR-SJOSXICLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.42, ALogP 1.53, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KAHZAJKBSOYTTD-DMQBUCSQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1477.81
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: DNNWKNJHBAJUOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.07, ALogP 6.88, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCCC3)cn2)n1
InChIKey: NASHAYHCDKSVRA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.6, ALogP 5.39, HBA 8, HBD 2, PSA 78.86, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2
InChIKey: HIRCSKJASDNSMO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.37, ALogP 4, HBA 5, HBD 0, PSA 56.21, QED 0.5
Compound (SMILES): Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: QPIYTIVQAQQCFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 244.69, ALogP 2.63, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OGMSQGCPVLGNIG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.4, ALogP 0.79, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1
InChIKey: LZRHAZRGHSSHLR-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 328.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): C[C@H]1CNC(=N)N1Cc1cccnc1
InChIKey: HGMUFJUNPMYLNE-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 190.25, ALogP 0.81, HBA 2, HBD 2, PSA 52.01, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YJLXHQJWGPXYIB-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measured after 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.53, ALogP -4.66, HBA 8, HBD 9, PSA 244.86, QED 0.09
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: XOLAOFXBPNDMTP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 5.86, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: LSYQXMJJKPAMCG-TXEJJXNPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.45, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63