lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Binding affinity to human partial length TAF1L bromodomain 2 (Q1523 to D1654 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24 (P790 to P977 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Binding affinity to human partial length TRIM33 (D882 to A1087 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain and WD repeat-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSI6
Assay: Binding affinity to human partial length WDR9 bromodomain 2 (A1310 to E1430 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Inhibition of human GABA-B receptor at 10 uM relative to control
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): O=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(F)cc21
InChIKey: JFEXQCAPNBAVHH-YDZHTSKRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.78, ALogP 3.31, HBA 4, HBD 3, PSA 82.17, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCC
InChIKey: LLGXSAHAOVUTIR-VGUKHLMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1229.96
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)cc(Cl)c1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: XSIWFZYGPJBTKA-BPPAMHLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 579.07, ALogP 4.36, HBA 8, HBD 2, PSA 76.99, QED 0.54
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): Cl.Cl.NCCC(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: PVJUMGYLHIZKNH-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.72, ALogP 4.26, HBA 6, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): CCCCCSc1nc(OC(=O)c2cc3ccccc3o2)c2cn[nH]c2n1
InChIKey: RZGVTLQTCGPFPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.45, ALogP 4.6, HBA 7, HBD 1, PSA 93.9, QED 0.22
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3[nH]ncc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YHQGSZALAQZJIN-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1
InChIKey: HDFYMAKOWVJDHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.52, ALogP 5.1, HBA 6, HBD 2, PSA 66.49, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCC(=O)O)ccc1NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIKey: AARJHMDWLTVIEN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.19, ALogP 2.4, HBA 4, HBD 4, PSA 120.52, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: IHKXDJNIIQUFAD-JJPXANAZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-I/PD-L1 interaction (unknown origin) by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2549.86
Compound (SMILES): CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
InChIKey: SGPYLFWAQBAXCZ-FPICDNEVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3K4me peptide as substrate by fluorescence polarization assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1189.47
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZKSMPIMHIMQEPW-MPVNJZBCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 905.15, ALogP 6.56, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: NPFVTDFFMCQGEY-KRWDZBQOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 565.22, ALogP 3.6, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(F)nc1
InChIKey: PYDFVFWGGDZAOA-DLBZAZTESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(CCCC#N)cc(CNCCO)cn2n1
InChIKey: NSSXZYBLHNZUMB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 425.54, ALogP 4.3, HBA 6, HBD 2, PSA 86.24, QED 0.39
Compound (SMILES): CC(C)Nc1nc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2cc1Br
InChIKey: CUWNRCVJEWZEQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.32, ALogP 2.97, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)N1
InChIKey: ONRSALYRJMUWEV-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.75, ALogP 1.11, HBA 4, HBD 4, PSA 112.37, QED 0.54
Compound (SMILES): CC(C)COc1cc(C(=O)NCC(=O)O)ccc1NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIKey: ZBPICFMFEFJSDY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 428.27, ALogP 3.42, HBA 4, HBD 4, PSA 120.52, QED 0.51
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@]([2H])(F)C2
InChIKey: SCLLZBIBSFTLIN-HYHLZPTNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1
InChIKey: IPVKCCHTKRNULB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.39, ALogP 2.29, HBA 5, HBD 3, PSA 82.59, QED 0.76
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of human GABAA alpha1beta2gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): COc1c(CNCCO)cnc2c(Nc3cccc(-c4ccccc4)c3C)nccc12
InChIKey: OGQKKMFECOENRK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 414.51, ALogP 4.44, HBA 6, HBD 3, PSA 79.3, QED 0.37
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OCC2C1
InChIKey: RSEWFMXCMHFDMS-JBZHPUCOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 485.51, ALogP 4.62, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): COc1cc(Cl)c(-n2c(C)cc(=O)c3c(F)cncc32)c(Cl)c1
InChIKey: WZJJOHJIKKADBA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.18, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ZWXFZYUVBCAQID-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GLJGKAWQDIIYEL-ODAIFMRVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.84, ALogP 5.84, HBA 6, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-CRKOEVGVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccccc1F
InChIKey: HSWPZGSRAROVEF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 2, PSA 77.81, QED 0.73
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)[C@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIKey: LAGPJMXXKLOMIK-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1133.04
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C12CCCN1CCC2
InChIKey: XBTOTBNDHPFUNM-FNHLFAINSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 593.03, ALogP 5.16, HBA 8, HBD 2, PSA 86.64, QED 0.39
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)CN(C)C1=O
InChIKey: XWWVMJTZFPMVQB-WNTFDPAXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1811.19
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccn2)c2ncn(CC)c2c1[N+](=O)[O-]
InChIKey: LVUVYIJSNZCSIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) expressed in baculovirus expression system incubated for 1 hr using Ser/Thr12 Peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.43, ALogP 2.55, HBA 9, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: QXEUQQXAXCYJDJ-BQEADATQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 645.89, ALogP 5.2, HBA 7, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)/C=C/C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HJUKJCNJTFMYBZ-PHJQAEAESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 859.04, ALogP 4.38, HBA 6, HBD 4, PSA 157.02, QED 0.14
Compound (SMILES): Cl.Cl.NCCC(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: PVJUMGYLHIZKNH-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 566.72, ALogP 4.26, HBA 6, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3[nH]ncc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YHQGSZALAQZJIN-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3ccc(O[C@H]4C5CCN(CC5)[C@@H]4Cc4cccnc4)nn3)cc2s1
InChIKey: NZGNBOYHACXVNU-OFNKIYASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.56, ALogP 3.81, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Positive allosteric modulation of human GABAA alpha2beta1gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ZWXFZYUVBCAQID-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GLJGKAWQDIIYEL-ODAIFMRVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 588.84, ALogP 5.84, HBA 6, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: ROJYDYHGBJZLCS-MEQWQQMJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Competive inhibition of full length human METTL3/METTL14 expressed in Sf9 cells using single strand RNA 5'-AAGAACCGGACUAAGCU-3' and SAM as substrate incubated for 40 mins by HTRF assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.41, ALogP -1.76, HBA 10, HBD 4, PSA 151.65, QED 0.49
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: QXEUQQXAXCYJDJ-BQEADATQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 645.89, ALogP 5.2, HBA 7, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3ccc(O[C@H]4C5CCN(CC5)[C@@H]4Cc4cccnc4)nn3)cc2s1
InChIKey: NZGNBOYHACXVNU-OFNKIYASSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 444.56, ALogP 3.81, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1
InChIKey: DGOYOCWNRBRVGP-OUKQBFOZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.5, ALogP 4.75, HBA 4, HBD 2, PSA 55.13, QED 0.61
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 2 nM (active sites) CDK4/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK4/Cyclin D3 (LJIC-2007/2010) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Inhibition of human GABA-B receptor at 10 uM relative to control
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): CSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1
InChIKey: IPVKCCHTKRNULB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.39, ALogP 2.29, HBA 5, HBD 3, PSA 82.59, QED 0.76
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA alpha1beta2gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75