lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6cccc(OC)c6)n5)c4)ccc23)cn1
InChIKey: MKIFBKQTLCQKPJ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 584.68, ALogP 7.41, HBA 8, HBD 2, PSA 103.19, QED 0.18
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccccc2F)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: OTQXVOIANJUEHJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.58, ALogP 4.64, HBA 4, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: VCTDVZUDWZKVCB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 660.77, ALogP 5.14, HBA 9, HBD 2, PSA 131.44, QED 0.18
Compound (SMILES): CNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: JGKGQOBRCDTTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccc(Cl)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: HJSBVCSPHJFKQS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 743.57, ALogP 5.67, HBA 9, HBD 2, PSA 129.86, QED 0.22
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4[nH]ccc4cn3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: DZBUHLCFEDXSPY-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 710.12, ALogP 4.41, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): O=C(O)c1cc(C#Cc2cccc(Cl)c2)ccc1O
InChIKey: IZAVWHQKYJLJNG-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.69, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccccc2Br)n(Cc2ccccn2)n1
InChIKey: QXJUJEQWVKJQSE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.32, ALogP 4.71, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JYSRTTQZJPDJOD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.46, ALogP 2.48, HBA 4, HBD 2, PSA 94.74, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(NC(=O)CN(C)C)c4ccccc4n3)C2)nc2ccccn12
InChIKey: MDJSAPCGFFMSKQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.55, ALogP 3.16, HBA 8, HBD 1, PSA 92.07, QED 0.41
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: YQKZMLPTHLVHQT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 309.37, ALogP 2.68, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C)CN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: UTLHNILQRUEHSJ-DNVCBOLYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCCOCCOCCF)c([N+](=O)[O-])c3)ncc2Br)c(NC(C)=O)c1
InChIKey: BVTZHCVUQWHSHX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 650.46, ALogP 4.93, HBA 11, HBD 4, PSA 178.87, QED 0.09
Compound (SMILES): COc1c(F)cc(-c2csc(-c3n[nH]c4ccccc34)n2)cc1F
InChIKey: DAUSLFDZNROIFG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 343.36, ALogP 4.64, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): O=S(=O)(Cc1cccc(Br)c1)N1OCC[C@H]1c1ccccc1
InChIKey: RPUFCFHINQZYSN-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.28, ALogP 3.66, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)ccc1=O
InChIKey: FVVDQNAPRWNRKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 431.51, ALogP 3.84, HBA 7, HBD 1, PSA 89.35, QED 0.79
Compound (SMILES): CC(C)OCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: HHBQGMDJSFMLCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2Br)c1O
InChIKey: GEKMGZRWSHIXHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3cc(CN4CCCCC4)c(O)c(OC)c3)c2cc1OC
InChIKey: YEKCMPJGUUKTOH-VULFUBBASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.55, ALogP 4.1, HBA 9, HBD 2, PSA 101.33, QED 0.38
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cccc1c2
InChIKey: NWARQWFKNOYTAG-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.5, ALogP 2.9, HBA 8, HBD 2, PSA 111.65, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(CSc2ccnc3ccccc23)cc1
InChIKey: SOTAPTCAWZMIJL-MZJWZYIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.95, ALogP 5.85, HBA 6, HBD 1, PSA 97.49, QED 0.16
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)nc3CO)c2C2CC2)n[nH]1
InChIKey: RYXGTMWQNIRRCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.59, ALogP 3.47, HBA 10, HBD 3, PSA 141.92, QED 0.3
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)CN(C)C)C2)c(F)c1
InChIKey: ZNXXOEXBZZVAQH-QVKOCQLISA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 648.82, ALogP 3.76, HBA 6, HBD 3, PSA 119.54, QED 0.28
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: QBGHWEKZOYKLBV-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.53, HBA 6, HBD 3, PSA 83.45, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1
InChIKey: UFPAAWDJPDZHAB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 640.22, ALogP 7.29, HBA 7, HBD 2, PSA 86.98, QED 0.12
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(OCCOCCOCCF)c(C(=O)N3CCOCC3)c2)ncc1Br)S(C)(=O)=O
InChIKey: FCZWAQIRBIPLDU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 726.63, ALogP 3.24, HBA 12, HBD 2, PSA 157.34, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIKey: BULIBONTNFZFCV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 574.56, ALogP 7.01, HBA 5, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(NC(=O)NCc3ccccc3C(F)(F)F)cc2)ccc1=O
InChIKey: WOROQYGORPTNTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.44, ALogP 3.81, HBA 6, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)c(OC)c1
InChIKey: PZICZNYUPNOBIF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 25.23 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCCC6(CC6)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: AFUJFGBZRZTKRL-JGCHJSNTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 566.63, ALogP 4.94, HBA 7, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccc(F)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: JWTLQOPIYIDDHN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 727.12, ALogP 5.15, HBA 9, HBD 2, PSA 129.86, QED 0.22
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)CCCC3)cc1-n1cccn1
InChIKey: INPLSVXUEJEZSG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.93, ALogP 4.22, HBA 7, HBD 2, PSA 98.14, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1ccccc1
InChIKey: ZHVXYIPXLPPQID-ZMWUIYHISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 676.64, ALogP 7.83, HBA 4, HBD 3, PSA 104.73, QED 0.17
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3ccccc3c2)s1
InChIKey: NZMHRXJSGRRBAI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 438.6, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): CN1CCN(c2nc(Nc3cn(-c4ccccc4)cn3)cnc2C#N)CC1
InChIKey: NTPSDVBVBICKEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: ZELSTWJGYAZEDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.49, ALogP 2.3, HBA 7, HBD 1, PSA 97.31, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@@H]6C[C@@H]65)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: BTNJTWHDRYAHJG-YWMIOZAWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 552.6, ALogP 4.55, HBA 7, HBD 1, PSA 80.97, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Cl)c(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: WBFRBTSPBKDMFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 398.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): O=C(CC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: DTMSBWLPKKKJOG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 755.9, ALogP 4.23, HBA 9, HBD 4, PSA 186.98, QED 0.1
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCOc4ccc(CCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: LLQCZOQCKSJJFL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 776.92, ALogP 5.57, HBA 9, HBD 3, PSA 167.11, QED 0.11
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCn2cc(CC(NC(=O)CCCCC[N+]3=C(/C=C/C4=C/C(=C\CC5N(C)c6ccc(S(=O)(=O)[O-])cc6C5(C)C)CCC4)C(C)(C)c4cc(S(=O)(=O)O)ccc43)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn2)cc(C(=O)O)c1
InChIKey: LVZXIGVBEWRWLB-XEDOJZNXSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 374.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1723.09
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)c(Cl)c1
InChIKey: MPIIFFQCCOXLOT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.71, ALogP 3.45, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(NC(=O)C4(NC(=O)c5ccc(F)nc5)CC4)cc3)ncc2Br)c(NC(C)=O)c1
InChIKey: XSVRSQBKUKHBEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 676.51, ALogP 5.08, HBA 9, HBD 6, PSA 179.13, QED 0.13
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIKey: FFGJXPVODSJQDR-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.42, ALogP 3.69, HBA 6, HBD 3, PSA 83.45, QED 0.64
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)NC1(c2ccccc2)CC1
InChIKey: BBFLGHAIFFTTAW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 127.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.41, ALogP 4.66, HBA 4, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(N)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: DMOMFDVGUKWTJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.55, ALogP 3.22, HBA 9, HBD 3, PSA 147.71, QED 0.34
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N3CCCCC3)nn3cccc23)C1=O
InChIKey: HTSLYGWWIZGUHA-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.36, ALogP 1.36, HBA 7, HBD 1, PSA 82.84, QED 0.86
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1F
InChIKey: BFPGUJNWTWZOHK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.3, ALogP 2.39, HBA 4, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(OC(C)C)cc6)n5)c4)ccc23)cn1
InChIKey: DCKUURPKYUKNKH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 612.73, ALogP 8.19, HBA 8, HBD 2, PSA 103.19, QED 0.16
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WXTVLXLCLFYGPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.61, ALogP 4.64, HBA 8, HBD 3, PSA 144.05, QED 0.27
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N(C)CC3CC3)nn3cccc23)C1=O
InChIKey: BXQCPYPULRFNFF-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.36, ALogP 1.22, HBA 7, HBD 1, PSA 82.84, QED 0.83
Compound (SMILES): Cc1cccc(C2(C(=O)N3CCC4(CC3)CC(CNS(=O)(=O)N(C)C)CCO4)CCCC2)c1
InChIKey: ZLDRXTQNFFQOKI-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.67, ALogP 2.99, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: FLNXDXWKWHSXMW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.49, ALogP 4.64, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1c(C)cc(Oc2cccc(C(=O)O)c2)cc1Cl
InChIKey: VFMLIDCCFXMGDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.87, ALogP 5.34, HBA 5, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)CC
InChIKey: YAVFAQUTNBDKOR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 236.29, ALogP 2.88, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Oc1ccccc1/C=N/CCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: XFTIGACUPJGFOS-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.91, ALogP 5.69, HBA 4, HBD 2, PSA 57.51, QED 0.37
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(C)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: YUWWBSCXPMLIGO-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.32, ALogP 2.04, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2cc(O)cc(O)c2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: LMMHRYYJYFKDSK-GAGCMDAMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP1 accumulation assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 669.81, ALogP 4.8, HBA 9, HBD 4, PSA 135.43, QED 0.2
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: BZHSRXWFCSEPQQ-JIDHJSLPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP1 accumulation assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1F
InChIKey: BWCMZWSHJUDGRK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.33, ALogP 2.81, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1F)OCc1cccnc1
InChIKey: ZRRNKKRAFJHBMF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.49, ALogP 4.64, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(CNc2cccc3ccccc23)cc1
InChIKey: KOQOQQZQPJCUDQ-LQKURTRISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.91, ALogP 5.78, HBA 5, HBD 2, PSA 96.63, QED 0.21
Compound (SMILES): CC#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: XXGKYNXYKCSYEP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.31, ALogP 2.26, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)NC(C)c1ccccc1
InChIKey: JFYANHPGZJHVBC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.4, ALogP 4.73, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCl)c1
InChIKey: CEDYZGWKNZNHPR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.62, ALogP 8.21, HBA 6, HBD 2, PSA 83.74, QED 0.09
Compound (SMILES): N#Cc1c(N)sc(C(=O)NC2=NN=C(O)/C2=C(\C=C\c2ccccc2)c2ccccc2)c1N
InChIKey: TZHODGSUCQNOSO-RTPSZKKVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.52, ALogP 3.96, HBA 7, HBD 4, PSA 149.88, QED 0.47
Compound (SMILES): CS(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4cccc(Cl)c4)CCCC3)CC2)C1
InChIKey: SMYWSEVHYIKLAN-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.05, ALogP 3.49, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)oc2ccccc21
InChIKey: FZHRGXJPPGRSQF-FPNNDXFKSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 649.76, ALogP 3.21, HBA 7, HBD 3, PSA 142.75, QED 0.29
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncsc4c2/C=C/C(N)=O)CCC3)n1
InChIKey: GYBOIEBODIUASM-CSKARUKUSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.5, ALogP 3.97, HBA 6, HBD 1, PSA 86.69, QED 0.52
Compound (SMILES): C[C@@H]1[C@H](N(C)C)CCN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: VYUCOTSWLVODGA-DNVCBOLYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: GEOOCCUKZVZHSJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.33, ALogP 7.18, HBA 3, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](c2ccccc2)(c2ccc(OC)cc2)CC3)cc1-n1cccn1
InChIKey: LDOSBCNDNHXASC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 644.23
Compound (SMILES): CONC(=O)C(F)(F)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: KYEJPIKUROZRPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.36, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XYCFFCDBXWULNS-FJVHMXNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: OJUYLYXTRXWRTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.61, ALogP 4.92, HBA 6, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): CSc1ccc(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)cc1
InChIKey: FRUALLHSILZPLY-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 496.04, ALogP 4.02, HBA 7, HBD 2, PSA 108.99, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NC)c4ccccc4n3)C2)nc2cc(C)ccn12
InChIKey: MGRPANDLUHLGIQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.51, ALogP 3.33, HBA 7, HBD 1, PSA 88.83, QED 0.48
Compound (SMILES): O=S(=O)(Cc1ccc(OC(F)(F)F)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: OQYIUFJARJAKMG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.38, ALogP 3.79, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): c1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: WMFUPFJZFJUAEA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.46, ALogP 4.33, HBA 3, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1F
InChIKey: ORJCMYFCTWDOCZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 760.84, ALogP 7.84, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccnc5[nH]ccc45)ccc23)cc1)N1CCNCC1
InChIKey: RQAQTNCHOVGQIM-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 448.53, ALogP 4.32, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): O=C1CS/C(=N\c2ccccc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: WKBNEAMCZWOUCO-QOCHGBHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.5, ALogP 3.04, HBA 7, HBD 1, PSA 104.62, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@@H](C(=O)O)C3CCCCC3)C2)c(F)c1
InChIKey: AXDMXEHYGRBCFD-FWVWFNHBSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 621.71, ALogP 2.89, HBA 6, HBD 4, PSA 153.6, QED 0.27
Compound (SMILES): COc1cc2nc(N3CC(c4nc5cc(C)ccc5n4-c4ccccc4)C3)nc(N)c2cc1OC
InChIKey: UEFJMZMIEYUNNF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.55, ALogP 4.48, HBA 8, HBD 1, PSA 91.32, QED 0.41
Compound (SMILES): CN(c1nc(Nc2cc(C3CC3)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIKey: SLDXSBZHKPHIML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.6, ALogP 4.55, HBA 9, HBD 2, PSA 121.69, QED 0.33
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNC(=O)CCC(=O)Nc5ccc6c(c5)CCN6C(=O)c5cc(C(C)C)c(O)cc5O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: HMTHCWGYLBLOQG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal HSP90alpha (unknown origin) ATPase activity incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 18.74 nM (pChEMBL 7.730000019073486)
Descriptors: MW 938.1, ALogP 5.92, HBA 15, HBD 6, PSA 223.31, QED 0.05
Compound (SMILES): Cc1ccc(CN(C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)C(C)C)cc1
InChIKey: QIUHRSXYCOGZRZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.48, ALogP 5.6, HBA 4, HBD 1, PSA 53.43, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)c1O
InChIKey: VWIBDAYBNBUPKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CN(c1nc(Nc2cc(C(F)F)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIKey: TZKBNOWCGCKMOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 550.54, ALogP 4.61, HBA 9, HBD 2, PSA 121.69, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccn4)CCCC3)CC2)C1
InChIKey: LUPBKSCNHSLYSB-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.63, ALogP 2.08, HBA 5, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CC1=CC(=O)N(Nc2ccc3cn[nH]c3n2)C1=O
InChIKey: UQXNFXHWURVQLX-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 243.23, ALogP 0.6, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XWRNJTHEONWDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 381.32, ALogP 2.94, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): N#Cc1cccc(Oc2nc(-c3cccc(C#N)c3)ncc2C(=O)O)c1
InChIKey: IERWDTUILVHVRK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Antagonist activity at P2Y1 receptor in platelet-rich plasma of rat assessed as inhibition of ADP-induced cytosolic Ca2+ level pretreated for 5 mins followed by ADP addition by FLUO-4 AM dye based analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 342.31, ALogP 3.38, HBA 6, HBD 1, PSA 119.89, QED 0.77
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4cccc5ccsc45)cc3)CC2)nn1
InChIKey: YGUJXIFYDMQOSM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 656.81, ALogP 6.34, HBA 8, HBD 2, PSA 112.98, QED 0.17
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccnn5)c4)ccc23)cn1
InChIKey: ZPALHMPRNUJFLI-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 5.13, HBA 8, HBD 2, PSA 106.85, QED 0.33