lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NC12CC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)(C1)C2
InChIKey: QKNGNCJJWMJTIK-IPPDQLOFSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2752 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.86, ALogP 1.38, HBA 6, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XMQZNNZJDHILHJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 369.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 563.65, ALogP 5.85, HBA 7, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: VVAIDPMHFTUECS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.88, ALogP 2.71, HBA 7, HBD 1, PSA 111.14, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n(C)n1
InChIKey: QNRIYHGGOHONAY-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): CC(C)CN1[C@@H]2CC[C@H]1C[C@@H](N1CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C1=O)Sc1c(Cl)ccc(O)c13)C2.Cl
InChIKey: IQLVTJKFLJNKGG-LAQYFMENSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 < 1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 633.24, ALogP 5.69, HBA 8, HBD 2, PSA 113.75, QED 0.44
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCN1C1CCNCC1
InChIKey: AOOBBNPFOOYVPE-NYIQPMNJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 537.06, ALogP 3.4, HBA 8, HBD 3, PSA 122.54, QED 0.51
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GABDOHUBRJHSHJ-BJKOFHAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.58, ALogP 2.16, HBA 8, HBD 4, PSA 113.33, QED 0.37
Compound (SMILES): CCC1=[N+](C)[C@H](C)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: BPRAIZNGRFMFPK-PKLMIRHRSA-M
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 4.26, HBA 0, HBD 0, PSA 3.01, QED 0.74
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TYZVMHFDXSYFMT-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(O)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: MNUPOEIAPAJILM-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 396.49, ALogP 1.9, HBA 6, HBD 4, PSA 97.72, QED 0.57
Compound (SMILES): CC#CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GZFWHZRGBUJPRA-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 234.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.9, ALogP 1.53, HBA 8, HBD 1, PSA 96.37, QED 0.73
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): CCN1CCCCCN2/C(=N/S(=O)(=O)c3ccc(O)c(c3)C1=O)Sc1c(Cl)ccc(O)c12.Cl
InChIKey: ITQFQIHYRROSPR-VZXGSGAOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.01, ALogP 4.05, HBA 7, HBD 2, PSA 110.51, QED 0.61
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3c[nH]cn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: NETLBLZKAAXPDW-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1387.76
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TYZVMHFDXSYFMT-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): COc1c(F)cccc1C(O)CCNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F
InChIKey: WGSZIBOZZBGNJW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.48, ALogP 3.43, HBA 7, HBD 3, PSA 114.77, QED 0.38
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(Cl)c(Cl)c1
InChIKey: SQJPCTAGKZBIIZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 524.33, ALogP 4.83, HBA 6, HBD 3, PSA 105.54, QED 0.34
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1387.76
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant human GluN1/2C expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant human GluN1/2D expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCc3ccccc3)cc12
InChIKey: YXKSHWBSJVHDAB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.59, ALogP 3.08, HBA 5, HBD 5, PSA 132.55, QED 0.14
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)Nc4ccccc4N)cc3C2=O)cc1
InChIKey: ASRBIWVKFPDEPY-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3ncc[nH]3)ccc2N1
InChIKey: SVLALMNQWLFPPW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.37, ALogP 2.66, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=C(/C=C/c1c(F)cccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: NPFSIVGHOJBVDX-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(F)ccc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: MIKPANKTSGMQPM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 337.35, ALogP 4.29, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccsc4)cc13)CCCC2
InChIKey: BAZNFIZSHOCMMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.4, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): COC1CCC(CCNC(=O)[C@H](CC[C@H](CNCc2ccccc2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)NC(=O)CC(C)(C)C2=C(C)C(=O)C(C)=C(C)C2=O)CC1
InChIKey: ZDPBWHWHLVRHJZ-SWTONVFBSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human N-terminal 6xHis-tagged CARM1 catalytic domain (140 to 480 residues) using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 857.07, ALogP 4.02, HBA 14, HBD 6, PSA 232.91, QED 0.09
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: NINPMDMHYMIAAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 230.22, ALogP 0.24, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-CFMCSPIPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncc(OC)c4)CC3)C2)C1
InChIKey: RPYZUTVAIAMGGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 469.56, ALogP 3.42, HBA 7, HBD 0, PSA 71.03, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: MUFAXPHBIQKDRP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 481.47, ALogP 3.71, HBA 5, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): N=S(=O)(/C=C/c1cccnc1Cl)c1ccccc1Cl
InChIKey: VNEPSAGYIAGOSE-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.85
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: GQYAPABEHYYDFU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 808.85, ALogP 7.14, HBA 9, HBD 6, PSA 227.26, QED 0.07
Compound (SMILES): Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1
InChIKey: VWLARPQJDBXNHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 30 mins by ELISA method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nc2c(O)ccc(Cl)c2s1)c1cccc(O)c1
InChIKey: FIMVSQYFLRSKET-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP bound KRas G12D mutant (unknown origin) assessed as dissociation constant by 1H NMR analysis
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 356.81, ALogP 3.16, HBA 6, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4C[C@H](OC)C4)ccc3OC)c12
InChIKey: XTOCTCIKCKBZSK-FKBYEOEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.66, ALogP 4.06, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC1CC(N2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)C1
InChIKey: KUXIDLRENHOCPC-WSPTXZBUSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.61, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): Oc1cc(NCCCCN2CCOCC2)ccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey: AQILUCXMMOELAJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.4, ALogP 5.28, HBA 5, HBD 2, PSA 53.96, QED 0.3
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCCOc1cc(CCCCC)cc(OC)c1[C@H]1C=C(C)CC[C@@H]1C(=C)C
InChIKey: NCOZBCNJEOOYOV-IRJAKFTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 753.16, ALogP 14.61, HBA 4, HBD 0, PSA 36.92, QED 0.08
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(c2ccccc2)c2ccccc2)n1
InChIKey: XTQBQKUJZDYVFU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.47, ALogP 4.03, HBA 5, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccccc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: JHCJZLMIAGYZFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in CHO cell membrane by scintillation counting analysis
Measurement: Ki = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.53, ALogP 3.16, HBA 9, HBD 2, PSA 96.34, QED 0.49
Compound (SMILES): CCc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: CPOSHNIQLNIWKX-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 354.32, ALogP 5.39, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(=O)N2CCC[C@H]2C(=O)N2CCO[C@H](c3ccccc3)C2)cc1
InChIKey: ZSNKUHCTPCOJSV-CHQNGUEUSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 753.81, ALogP 6.36, HBA 6, HBD 3, PSA 136.48, QED 0.17
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(N[C@@H](C)c3ccccc3)cc2C)n1
InChIKey: YGVOHYORZRNUGE-ZDUSSCGKSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C(C)C
InChIKey: CUCSWFUTPDSNPZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.61, ALogP 2.45, HBA 9, HBD 2, PSA 97.3, QED 0.57
Compound (SMILES): O=C(O)CCCN(c1ccccc1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: LICYDXFCJGPEPS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.36, ALogP 5.26, HBA 3, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): CCOC(=O)c1noc2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC=C1[C@@H]4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@]13C)[C@]2(C)COC(=O)CCC(=O)N1CCOCC1
InChIKey: CNDQUTRROVUJEL-WGUFGIACSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to TAK1 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 827.07, ALogP 8.57, HBA 10, HBD 0, PSA 134.47, QED 0.13
Compound (SMILES): O=C(NC[C@@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1c[nH]c2ccccc12
InChIKey: VEPRLWBHPNSIMC-SSEXGKCCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.63, ALogP 3.22, HBA 6, HBD 4, PSA 115.92, QED 0.14
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: FMCAPRLJZWYEMO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.43, ALogP 7.66, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: ZOSRCADUSAAUGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.57, ALogP 3.38, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cccc(Cl)c3)c2)ccn1
InChIKey: WJIYRJZFLVDWBL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.75, ALogP 3.52, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: QVFWWTSRPQXEKK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 299.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.43, ALogP 6, HBA 1, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GJFMBUUKNHBDOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substratE incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 324.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CCOCC3)cc12
InChIKey: DVBZAYLCXSKKSL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.35, ALogP 3.46, HBA 5, HBD 1, PSA 68.9, QED 0.59
Compound (SMILES): O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: OWLCHPACBLNFOA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.8, ALogP 1.08, HBA 6, HBD 3, PSA 142.53, QED 0.62
Compound (SMILES): COc1ccc(C2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: NZEMEFMAMFVJBW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.42, ALogP 4.18, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\Sc3cc(C(=O)Nc4ccccc4N)ccc3C2=O)cc1
InChIKey: HJDHLGLQDXNIJR-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): CC(C)c1ccc(F)c2cc(C(=O)NC[C@@H](N)C(=O)O)sc12
InChIKey: MHJWGMDVABOFKU-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.38, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MHUXGGYHJQVASJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CN1CN(C2CC2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: ZVQCUSARCMTXCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.37, ALogP 0.91, HBA 6, HBD 2, PSA 94.88, QED 0.79
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC[C@@H]3C)c(=O)c2c1-c1cccc(Br)c1
InChIKey: FQLRYLQIYRCWQE-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.37, ALogP 4.21, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(CC)CC)c[nH]3)s2)C2CC2)cn1
InChIKey: ZHGYRNQODMMHDL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 465.58, ALogP 3.24, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: PFEDLUKZWRVPKO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 493.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.33, ALogP 4.51, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4cccc(CNCCO)c4)[nH]c3c2C)cc1
InChIKey: NZHQBDZEEDQTOP-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 387.48, ALogP 4.3, HBA 4, HBD 3, PSA 70.17, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(c(C(=O)Nc3cccc(C(=O)O)c3)cn2-c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: UQCRIQCHILMWBP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 871.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.45, ALogP 4.34, HBA 7, HBD 2, PSA 136.47, QED 0.28
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(-c2ccncc2)c1
InChIKey: KYQBEVVZKXTVQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.61, ALogP 3.85, HBA 12, HBD 1, PSA 142.6, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C1=O
InChIKey: PZFSITQWWAXSIU-BEKPXGFUSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1219.93
Compound (SMILES): COc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: JWHGTXDFUMSLDX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)c5ccoc45)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIKey: IRJPUJZPUDGRAW-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 586.02, ALogP 7.15, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIKey: GTSHZXZYRARBGH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.22, ALogP 3.8, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: PLKZELWSZVVZSB-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.56, ALogP 3.12, HBA 6, HBD 3, PSA 88.17, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(N)=O)ccc1Br
InChIKey: CJSDEYYZLKCAGK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.69, ALogP 3.31, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): S=C1Cc2cc(-c3ccccc3)ccc2N1
InChIKey: DPAQFCCXYFZXAX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 225.32, ALogP 3.65, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)cc1
InChIKey: HTCJHONSSWKNBM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.36, ALogP 4.15, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OBZSRDGSPYAFJQ-JBKUZSNBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1751.11
Compound (SMILES): Cc1ccc(C[n+]2cn(C[C@H](Cc3ccccc3)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)cc1.[Br-]
InChIKey: FMXVAZOAYZRWTC-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 315.1 nM (pChEMBL 6.5)
Descriptors: MW 611.61, ALogP 7.76, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C3CC3)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: ZKSNEIATQWBELI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.72, ALogP 5.6, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QKWYDAQMKOTWBJ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.71, ALogP 3.63, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): Cc1ccc(F)c(C(C(=O)NC23CC(C)(C2)C3)N(C(=O)Cc2cnn(C)c2-c2ccccc2)C2CCCC2)c1
InChIKey: JDTJTQCSWMJHNF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 528.67, ALogP 5.65, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc(CN[C@@H]2C(=O)N3C(C(=O)O)=C(C[Se]c4ccccc4C(=O)Nc4ccccc4)CS[C@H]23)c1
InChIKey: YGWNDIDKDHLMLT-UFHPHHKVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 72910 nM (pChEMBL 4.139999866485596)
Descriptors: MW 627.02
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C#N)ccc1Br
InChIKey: TWDSMIGLXZUOAN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.67, ALogP 4.08, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1F)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: OMPDTEKSDNEIIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 408.44, ALogP 5.68, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c2ccccc2)o1
InChIKey: JUQQXUXHZGFHPU-LJQANCHMSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 445.48, ALogP 3.54, HBA 7, HBD 3, PSA 111.88, QED 0.29