lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCOCC1
InChIKey: YXLHDRSMACWHDN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.61, ALogP 5.02, HBA 8, HBD 2, PSA 85.6, QED 0.52
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)c3sccc3n2)C1
InChIKey: LHGBWMYXJKRMIP-ZFWWWQNUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.54, ALogP 4.37, HBA 7, HBD 3, PSA 106.49, QED 0.39
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-FQEVSTJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): CN1CCC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)c3sccc3n2)C1
InChIKey: MTGSQICHLUCDIB-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.54, ALogP 4.47, HBA 7, HBD 2, PSA 97.7, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIKey: PDKCCNVCSBISEP-KGLIPLIRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.53, ALogP 4.64, HBA 6, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNC1
InChIKey: QUYSDNMRBIJUBA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.58, ALogP 3.98, HBA 7, HBD 3, PSA 79.17, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(S(C)(=O)=O)cc2CN3)CCNCC1
InChIKey: DBQJCMALQJOSDT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 4578 nM (pChEMBL 5.340000152587891)
Descriptors: MW 541.72, ALogP 4, HBA 10, HBD 3, PSA 122.54, QED 0.44
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(F)c(F)cc2CN3)CCNCC1
InChIKey: QVGZEIMXBRBINE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.58, ALogP 4.65, HBA 7, HBD 3, PSA 79.17, QED 0.48
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(F)cc2CN3)CCNCC1
InChIKey: PQDJPZHMUFEGIK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.62, ALogP 4.73, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): CCP(=O)(CC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: OIXCMADAZITJOX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.55, ALogP 5.03, HBA 6, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: UAFDMWGGQQODTL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): Cc1c(-c2cccc(C(N)=O)c2)cccc1-c1nc2c(s1)CNCC2
InChIKey: FVBRWMLUQKZGJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.46, ALogP 3.53, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCn1ccnc1)OC(=O)CCCCCCCCCCC
InChIKey: XQFYRSYYKZNLGX-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 667.01, ALogP 7.75, HBA 9, HBD 2, PSA 125.54, QED 0.06
Compound (SMILES): [11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-BJUDXGSMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): CCS(=O)(=O)NC1OC(c2ccc(Cl)cc2)C(O)C1O
InChIKey: UXHPOFJOYJWFKS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) using DNA containing m6A (ATTGTCA(m6A)CAGCAGC) as substrate incubated for 15 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.78, ALogP 0.4, HBA 5, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC)=C2c1ccccc1
InChIKey: OTUSFJFTQLHFPS-HHSGCNHTSA-O
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 740.9, ALogP 7.75, HBA 8, HBD 2, PSA 128.59, QED 0.05
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(C(F)(F)F)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: AWFVCGRDEVXLKO-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 656.83, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN3Cc3ccc(F)c(F)c3)CC2)ccc1F
InChIKey: OKCKZEYMCOPOOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)C/C=C/CC(=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: VKAPVROGCFBKOL-MAVKRTIOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 887.09, ALogP 5.16, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): NC(Cc1coc2ccccc12)C(=O)O
InChIKey: IIQKYWMOMQWBER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 205.21, ALogP 1.39, HBA 3, HBD 2, PSA 76.46, QED 0.79
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(OC)cc3)cc2n1Cc1ccccc1
InChIKey: RUWYZHGVEFGQQY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.54, ALogP 5.03, HBA 6, HBD 2, PSA 77.99, QED 0.4
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nc(Cl)cs5)cnc34)ccc2n1
InChIKey: ASLHBKFCMSZPCE-ZPHSUKBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.43, ALogP 3.63, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21
InChIKey: NCEZXFYYHDEYFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.56, ALogP 4.07, HBA 7, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3cccc(F)c3)cc12
InChIKey: PMYMBZGAILPNMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 14350 nM (pChEMBL 4.840000152587891)
Descriptors: MW 456.53, ALogP 4.22, HBA 7, HBD 2, PSA 77.38, QED 0.42
Compound (SMILES): Nc1ccc(-c2ccc(Cl)nc2)cn1
InChIKey: TYYJYMGEQUZGJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 47529 nM (pChEMBL 4.320000171661377)
Descriptors: MW 205.65, ALogP 2.38, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CC(/C=C/C(=O)NO)=C\C(C)C1CCC2/C(=C/C=C3CC(O)CC(O)C3)CCCC21C
InChIKey: QOEMKJVIXGOYHR-ROTKLEPQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.6, ALogP 4.61, HBA 4, HBD 4, PSA 89.79, QED 0.22
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)CC2NCCN1CCOCC1)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: XKLRJJQWMPGZEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 601.56, ALogP 3.39, HBA 11, HBD 2, PSA 126.41, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(-n2ccnc2)cc1
InChIKey: RNMGCCPENKUPRK-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.31, ALogP 3.91, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: WYHMARFYRUASMT-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 564.52, ALogP 2.89, HBA 10, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): CNC[C@@H](OCC(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: WJOYDVHWRQOERV-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7b expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.42, ALogP 2.94, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCN(Cc1cc(C)n(Cc2ccccc2)c(=O)c1)c1ccc(F)cc1
InChIKey: HXXVVFRFYFCXRO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.44, ALogP 4.37, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: WZCWUBLRHAZDKA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.61, ALogP 4.72, HBA 9, HBD 1, PSA 113.44, QED 0.4
Compound (SMILES): CC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
InChIKey: XTKPSNIDFBEXMI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha/P300 interaction (unknown origin) incubated for 30 mins for fluorescence anisotropy competition assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 607.66, ALogP 6.65, HBA 8, HBD 3, PSA 166.33, QED 0.13
Compound (SMILES): N#Cc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: AWNNDHTUHGTAEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.41, ALogP 3.62, HBA 5, HBD 2, PSA 107.77, QED 0.7
Compound (SMILES): COC(=O)Nc1ccc2c(c1)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N2
InChIKey: CSKKNBZYECOLGO-RIYZIHGNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.31, ALogP 3.27, HBA 5, HBD 2, PSA 110.57, QED 0.51
Compound (SMILES): COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)cc(OC)c1OC
InChIKey: ZAFJIQGXTLUSSN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.66, ALogP 6.28, HBA 5, HBD 1, PSA 85.3, QED 0.21
Compound (SMILES): OCC1CSC(c2ccc(O)cc2O)S1
InChIKey: YMNYTBNESTVVBR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 244.34, ALogP 1.94, HBA 5, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NCCN3CCCCC3)oc2c1
InChIKey: MUZBUQZTAYXBFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate and measured upto 2 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.38, ALogP 2.02, HBA 5, HBD 1, PSA 71.78, QED 0.91
Compound (SMILES): CCNC(=O)Nc1nc2ccc(NC(=O)Cc3csc(NC(=O)OC(C)(C)C)n3)cc2s1
InChIKey: PYPADLGGYLLNLR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 476.58, ALogP 4.42, HBA 8, HBD 4, PSA 134.34, QED 0.42
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCO
InChIKey: ILBUXURHSVQYFN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.7, ALogP 2.41, HBA 10, HBD 2, PSA 136.04, QED 0.2
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(=O)O
InChIKey: MGMKWXGHJQWFKY-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.87, ALogP 3.55, HBA 5, HBD 2, PSA 89.15, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](N[C@H](CO)C(F)(F)F)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: NTMIRLYSNJNTGO-GPMSIDNRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.45, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: YNLPHKBRICRKCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 533.51, ALogP 5.23, HBA 6, HBD 4, PSA 130.72, QED 0.22
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccccc1CN1C[C@H](O)[C@@H](O)CN(Cc2ccccc2Br)S1(=O)=O
InChIKey: FQPNLMNCKGAUBA-VMPREFPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to wild-type HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 624.56, ALogP 4.07, HBA 5, HBD 3, PSA 110.18, QED 0.29
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIKey: VYUCTQTXSOOCLS-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.2, ALogP 1.78, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: GHTORLCXAYWNJL-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 550.49, ALogP 2.5, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): Cc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(Cl)cc3)ccc2[nH]c1=O
InChIKey: DCIXTEAOOSVTMN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 340.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.92, ALogP 4.72, HBA 5, HBD 2, PSA 101.15, QED 0.45
Compound (SMILES): O=c1c(OCCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: BQPYWEBQTWYRLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 360.32, ALogP 2.04, HBA 8, HBD 5, PSA 140.59, QED 0.34
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2Cl)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: OXEXOPRYGJGEFF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.88, ALogP 5.42, HBA 4, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): CCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: WYJVWUPKXCVBCP-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 481.04, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCOC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: XDLRXEWNXABQCD-LBPRGKRZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.39, ALogP 1.77, HBA 9, HBD 2, PSA 113.57, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)CN
InChIKey: OJHKMZCFWQGFRP-QIUGDOEESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 726.75, ALogP -2.74, HBA 12, HBD 10, PSA 309.09, QED 0.08
Compound (SMILES): O=S(=O)(O)Nc1ccc(CN(c2nc(-c3cccs3)cs2)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: ODJIISZWRMRWJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 542.09, ALogP 5.14, HBA 7, HBD 2, PSA 116.67, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CKCZUPCAYUIJPK-GJFKNRNDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1036.3
Compound (SMILES): CN(C)CCCCN1N=C2c3sccc3CCC2CC1=O
InChIKey: OOHREKMRUITIOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.45, ALogP 2.59, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: YSBUVAIVPVNVQL-SHAZEOPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.59, ALogP 6.77, HBA 5, HBD 0, PSA 79.53, QED 0.31
Compound (SMILES): COc1cc(OC)c(F)c(-c2cccc(-c3nc4c(s3)CNCC4)c2C)c1F
InChIKey: LDVRQAHVBYSJIU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.47, ALogP 4.73, HBA 5, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
InChIKey: DDPWBBWHQXUHLU-YSYXNDDBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.45, ALogP 4.37, HBA 6, HBD 0, PSA 79.63, QED 0.36
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: GRWAVFOCRMSSTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc(C(F)(F)F)c4)cc23)c1)N1CCOCC1
InChIKey: OOBCBICLXVCIJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 16690 nM (pChEMBL 4.78000020980835)
Descriptors: MW 481.48, ALogP 4.78, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O
InChIKey: BSEBJMALANNKSB-QYXLUQSISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1210.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N/N=C1\c3cc(OC)c(OC)cc3CC1CC1CCN(Cc3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OTGGFKLZXIIMFI-WVVCCSDTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 733.31, ALogP 7.86, HBA 8, HBD 1, PSA 94.39, QED 0.14
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C)cc4)n3)ccc12
InChIKey: YTTJWUVOMLJHDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.44, ALogP 3.75, HBA 8, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: SAMPCPXASLJTOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using [3H]NAD+ as substrate incubated for 15 mins by scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 280.33, ALogP 2.31, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: GSYFNPZRQGXXFY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): CCC(C)(C)c1ccc(OCC(O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1
InChIKey: ITCUJNFERKWPKY-JCVDRHSJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human GST-fused SIRT2 expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 480.69, ALogP 5.08, HBA 5, HBD 1, PSA 54.7, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1)N1CCCC1
InChIKey: GJHVGQDYWRKWEL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.61, ALogP 3.07, HBA 7, HBD 1, PSA 100.15, QED 0.43
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)nc1
InChIKey: XWSUROXSJLJLHE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.47, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): CC1=C2[C@H](C)[C@@H](C)O[C@]23O[C@H](C)[C@@H](C)O[C@@]3(O)CC1=O
InChIKey: ZKJBPMKFQZIISQ-BGBIVJGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 incubated for 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.34, ALogP 1.54, HBA 5, HBD 1, PSA 64.99, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\N)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JNNSZXVFWZVNAW-LCUIJRPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.53, ALogP 3.84, HBA 5, HBD 1, PSA 60.08, QED 0.6
Compound (SMILES): CN1CCCC[C@@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: KPNFBUNNEPDDOK-QWFCFKBJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human DPX2 co-expressing luciferase reporter gene incubated for 24 hrs by luciferase assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.65, ALogP 5.01, HBA 4, HBD 1, PSA 77.92, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c(F)c1
InChIKey: ZDZFPDPMBCBBKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: HUIMMEPLJSVERB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 343.43, ALogP 3.49, HBA 3, HBD 1, PSA 36.86, QED 0.87
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
InChIKey: JKALQBFVHDTVCS-HOAMVYINSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.5, ALogP 2.14, HBA 10, HBD 1, PSA 122.83, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCOCC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: MNDGYTYWHAPNNT-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 561.68, ALogP 2.6, HBA 8, HBD 2, PSA 117, QED 0.41
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(OCCCC[18F])ccc4F)n3c2n1
InChIKey: GWIFWBBQCOIOLL-GJQNQZCXSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.4, ALogP 3.92, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: ONDWZKGQCUICRL-LQJZCPKCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 669.82, ALogP 4.42, HBA 6, HBD 3, PSA 137.15, QED 0.16
Compound (SMILES): Br.Br.CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1O)[C@H]1CCc2c(O)cccc2C1
InChIKey: JHMPBPUPTSSMTN-ARDORAJISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.79, ALogP 6.13, HBA 6, HBD 4, PSA 87.4, QED 0.2
Compound (SMILES): Cn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12
InChIKey: UZDGLKXJZQASKE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin)
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.35, ALogP 1.47, HBA 9, HBD 0, PSA 86.68, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ccn(C)c5c4)n3)cc2)CC1
InChIKey: KQFMQEAYKCKJBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.43, ALogP 4.97, HBA 7, HBD 2, PSA 61.25, QED 0.41
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: MFPBDCIKVMSRDU-KJJMTIBFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Binding affinity to neutral endopeptidase (unknown origin) assessed as inhibition constant
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OC(C)C(=O)O)c1
InChIKey: NOEVRLRLWWSOQD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 488.59, ALogP 7.29, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(Cl)c5)CC4)c3)n2)cn1
InChIKey: PWCVVXOCMDDQGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.99, ALogP 6.05, HBA 6, HBD 0, PSA 64.28, QED 0.32
Compound (SMILES): CCC(CO)Nc1nc(NCc2cc(C)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: KWXOHZOEEBOAEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.48, ALogP 3.22, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): COc1ccc(CNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1
InChIKey: UCKAHUBVAJEABC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.85, ALogP 4.07, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DVNRFULMEKPACO-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate
Measurement: IC50 = 21290 nM (pChEMBL 4.670000076293945)
Descriptors: MW 348.4, ALogP 3.74, HBA 3, HBD 3, PSA 76.56, QED 0.49
Compound (SMILES): N/C(=N\S(=O)(=O)C1CC1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: KBGHCGLOBQIZEA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 464.38, ALogP 3.74, HBA 4, HBD 2, PSA 102.37, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(C)C)C(C)(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: URPZZPGHQWIFSL-LEBJRGPHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 441.52, ALogP 4.14, HBA 7, HBD 1, PSA 98.86, QED 0.71
Compound (SMILES): CC(C)Oc1cc(C(=O)O)cc2sc(O[C@@H]3CO[C@H]4[C@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc12
InChIKey: NBWZTKLTDWYBAI-JVAHBDALSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 647.53, ALogP 6.75, HBA 10, HBD 1, PSA 122.37, QED 0.2
Compound (SMILES): O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: YWCRDRKNQRFREX-SFHVURJKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant human IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate measured after 45 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.54, ALogP 2.99, HBA 7, HBD 4, PSA 131.51, QED 0.26
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN(C)C)c1
InChIKey: DFCBKOSBZIEZHF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 619.77, ALogP 3.85, HBA 10, HBD 2, PSA 137.07, QED 0.13
Compound (SMILES): CC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: MFWWTXVPKBLNHQ-FPFZWMCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4909.08 nM (pChEMBL 5.309999942779541)
Descriptors: MW 432.61, ALogP 5.78, HBA 3, HBD 0, PSA 49.74, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: AZZQPUMBONHQSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 395.48, ALogP 0.75, HBA 5, HBD 2, PSA 107.02, QED 0.74
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(C)ccc4n3)cn2)CC1
InChIKey: VMYCKCWYEIGQOV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.53, ALogP 3.01, HBA 9, HBD 1, PSA 107.29, QED 0.63
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
InChIKey: APYABXFXNNTCQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.64, ALogP 3.37, HBA 8, HBD 1, PSA 93.23, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UHRZUIJSMNTBTJ-DZTXLMLESA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 3177.86
Compound (SMILES): Cc1c(-c2ccccc2)ccnc1-c1nc2c(s1)CNCC2
InChIKey: VQVODVJCOPPVOZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 307.42, ALogP 3.83, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=S(=O)(O)Nc1ccc(CN(c2nc(-c3ccccc3)cs2)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: PXAXBPJDJQTROA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 536.06, ALogP 5.07, HBA 6, HBD 2, PSA 116.67, QED 0.3
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12
InChIKey: MYVWBLZGPYUKOX-CQSZACIVSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.35, ALogP 1.14, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): CCc1c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c(C)nn1CC1CC1
InChIKey: ZRKOGHFJANIVKE-LMSSTIIKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 550.76, ALogP 5.84, HBA 5, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccccc1
InChIKey: CUTPLPKYQGWUBC-AWKYBWMHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.4, ALogP 3.63, HBA 5, HBD 1, PSA 67.35, QED 0.91