lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OTJZJRVZMBHHJE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.5, ALogP 3.3, HBA 7, HBD 2, PSA 113.83, QED 0.5
Compound (SMILES): CN1CCC(C(=O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1
InChIKey: RXIDUFNLDXNCEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.49, ALogP 4.22, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)F)n1
InChIKey: XYRFOZBZJLXWIH-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.36, ALogP 2.16, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3ncon3)c(=O)n(C3CC3)c12
InChIKey: LMWFNTWXZNYTPS-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.47, ALogP 3.15, HBA 7, HBD 1, PSA 90.18, QED 0.71
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1
InChIKey: DJZVKXZUNBYXNG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.6, ALogP 6.52, HBA 4, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@H]2c1ccccc1
InChIKey: SIPDBILHILZUAG-IGNZVWTISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.42, ALogP 2.71, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: FPQGOOJFBPSPIZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.52, ALogP 2.94, HBA 9, HBD 2, PSA 113.45, QED 0.48
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)cc(F)c2cc1F
InChIKey: POWRCABYICIVSJ-JQWLKRHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.46, ALogP 2.06, HBA 9, HBD 4, PSA 145.33, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(c4ccccc4F)CC3)c2cc1OCCOC
InChIKey: JBSDMTQQPDANCV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 3.15, HBA 8, HBD 0, PSA 69.18, QED 0.43
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3(F)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JHMZPVFYOIDXTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582.49, ALogP 4.32, HBA 5, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(Cl)s1)CC2
InChIKey: JZJJXQLMEJTQNR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.32, ALogP 4.22, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)ccc1F
InChIKey: PEFHEJYZHSANJF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.52, ALogP 4.05, HBA 8, HBD 2, PSA 89.66, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)N(C)OC)ccc1OCc1ccccc1
InChIKey: VGHBRIAHANPZPB-ZRDIBKRKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 79870 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.38, ALogP 3.31, HBA 4, HBD 0, PSA 48, QED 0.58
Compound (SMILES): O=C(O)CCc1nc(-c2cccc(Cl)c2)c(-c2ccccc2)o1
InChIKey: MWVYALRLBPVAQJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(N2CCOCC2)cc1
InChIKey: JEBONVYHXDYOKS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 533.64, ALogP 7.13, HBA 6, HBD 0, PSA 66.97, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cc(C(=O)NC(C)C)c(N)nn1
InChIKey: ALOUMNNRVKJIMN-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.47, ALogP 3.12, HBA 6, HBD 4, PSA 130.23, QED 0.45
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4ccc5cccnc54)n3)cc2oc1=O
InChIKey: WDMXOEGVBICXPB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 482.5, ALogP 3.7, HBA 10, HBD 1, PSA 115.38, QED 0.3
Compound (SMILES): c1cc(CN2CCOCC2)ccc1CNCCCOc1ccc2nc(OCCCNCc3ccc(CN4CCOCC4)cc3)oc2c1
InChIKey: YUCWUDTYOWPUIA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 643.83, ALogP 4.61, HBA 10, HBD 2, PSA 93.49, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC(CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: ISRUQSGJWMIEOP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 873.62, ALogP 7.23, HBA 8, HBD 7, PSA 207.84, QED 0.01
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2ccc(-c3ccc(F)cc3F)cc12
InChIKey: KSYWPFWWAJIFHY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 3.84, HBA 2, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: ZUOQPJWZUKPUSH-ZWXJPIIXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 643.87, ALogP 6.94, HBA 7, HBD 2, PSA 109.32, QED 0.26
Compound (SMILES): NC[C@H](NC(=O)c1ccc(NCC2CCCCC2)cc1)c1ncc(CO)s1
InChIKey: GEASQYSIIGFGHY-SFHVURJKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 388.54, ALogP 3.06, HBA 6, HBD 4, PSA 100.27, QED 0.56
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
InChIKey: RKNGTCDEHZFRSK-QHCPKHFHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: IICLHPWHGDSZHB-MZMRVWRASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 603.9, ALogP 4.79, HBA 4, HBD 4, PSA 92.92, QED 0.29
Compound (SMILES): NCCCCCCC1(C(=O)O)CCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: XDGARBGWYWYZQY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.3, ALogP 2.17, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: JNTLSSYJFBBWBP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.29, ALogP 3.99, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3n2C)n1
InChIKey: TUWHHGVOZLPWQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.42, ALogP 3.67, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): CCCCCCCOC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)COC
InChIKey: POOBZROFHKHOPJ-WCSIJFPASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.63, ALogP 3.39, HBA 5, HBD 3, PSA 85.61, QED 0.3
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1.O=CO
InChIKey: FFXRVJLZAMXWCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 3.39, HBA 8, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: KDMWGLKFLFFNTO-MJTSIZKDSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.39, ALogP 1.82, HBA 6, HBD 2, PSA 83.92, QED 0.87
Compound (SMILES): Cc1cc(-c2ccccc2)c2ncn(C)c(=O)c2c1
InChIKey: VOPWFTGFXWLPRL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NC1CCc2nc(N)sc2C1
InChIKey: KOIIIBWVKNCMBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.44, ALogP 1.4, HBA 4, HBD 4, PSA 118.42, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)C3CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ILAOYSDQDJLLBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 588.57, ALogP 3.95, HBA 9, HBD 1, PSA 128.42, QED 0.35
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(C(=O)NC4CC4)c3)c2c1
InChIKey: YQKFGJDMUBRJPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.46, ALogP 3.96, HBA 5, HBD 2, PSA 88.49, QED 0.54
Compound (SMILES): c1ccn2c(-c3cc(NCc4ccc(-n5cccn5)cc4)ncn3)cnc2c1
InChIKey: WXYMPBAANFTNQL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.42, ALogP 3.59, HBA 7, HBD 1, PSA 72.93, QED 0.51
Compound (SMILES): CC(=O)c1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)ccc1F
InChIKey: LSQVYPUGHVOYCL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 389.43, ALogP 3.81, HBA 4, HBD 1, PSA 76.29, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc(-c3nccc(O)n3)cc2C#N)cc1
InChIKey: AQWGSQJHHMOOCK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.35, ALogP 3.61, HBA 5, HBD 1, PSA 79.03, QED 0.79
Compound (SMILES): CNCCC(Oc1ccc(F)cc1)c1ccccc1
InChIKey: CNMCQTKGRBOOGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 259.32, ALogP 3.56, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: ZENAXMDBEGZACM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.52, ALogP 5.14, HBA 7, HBD 1, PSA 86.44, QED 0.4
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccccc2Cl)CC1
InChIKey: WDKUMDGQNWQCDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.88, ALogP 4.85, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl
InChIKey: SXTZTWBCXVRWOK-ZOWNYOTGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 32370 nM (pChEMBL 4.489999771118164)
Descriptors: MW 389.46, ALogP 0.29, HBA 7, HBD 5, PSA 149.26, QED 0.35
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cccnc2C(N)=N1
InChIKey: QIEFQYLCHKYOIE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1
InChIKey: JOPLCWDZDBTDRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.29, ALogP 3.96, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): NCc1ccc(-c2ncc(OCCN3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: XLMCBBNVJVEWBU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.55, ALogP 2.01, HBA 7, HBD 3, PSA 102.32, QED 0.51
Compound (SMILES): CC(=O)NCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: OOQPEZLTMBYELW-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.3, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: QJPPVWSYEONCKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.72, ALogP 5.86, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)c2ncn(C)c(=O)c2c1
InChIKey: QVWHZKAVESTNMB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 4.06, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1cc(C)cc(CNc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: QPQMQFZMLUNQRH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.6, ALogP 5.52, HBA 4, HBD 2, PSA 54.18, QED 0.58
Compound (SMILES): CCN(c1ccc(Cl)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: AFNQIDYUTACLFX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1291.67 nM (pChEMBL 5.889999866485596)
Descriptors: MW 653.2, ALogP 6.72, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(-c4ccccc4)cc32)cc1
InChIKey: ATFDVQQVJPQJEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.47, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): COc1cc(C)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: MAGWKSLCLGTVDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.54, ALogP 4.33, HBA 6, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2c(C(N)=O)cccc12
InChIKey: ZWLNKHCZMLLVBD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.34, ALogP 2.37, HBA 4, HBD 1, PSA 72.11, QED 0.8
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)c2ccccc2)C(=O)C(F)(F)F)cc1
InChIKey: SWOPDTUTHFESCV-HYARGMPZSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.3, ALogP 3.78, HBA 4, HBD 1, PSA 58.53, QED 0.39
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2
InChIKey: WOERTJPEDOUEDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.38, ALogP 4.4, HBA 4, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: SJHHZIPCIDRJQR-JTQLQIEISA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.77, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1Cl
InChIKey: XFFHAYMDGHWCNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QMQIYNJDSQRULW-MNSTZRQHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 595.84, ALogP 9.56, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CC(COc2ccnc3ccccc23)C1
InChIKey: WTMRGAAVFAQHTF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.89, ALogP 4.23, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(F)c4)CC3)noc2c1
InChIKey: KBVUBEVDDDEKLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.55, ALogP 4.59, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: NEHHEDJQRHQOOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.59, ALogP 2.36, HBA 10, HBD 3, PSA 119.4, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4ccc(-c5cnn(C)c5)s4)n3c2)cn1
InChIKey: CJFILTCTFHZJKU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.45, ALogP 3.86, HBA 7, HBD 0, PSA 52.94, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nnc(-c3ccccc3)s1)C(=O)N2C
InChIKey: LBJVYXVQCPKSNM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 507.62, ALogP 6.64, HBA 6, HBD 0, PSA 75.36, QED 0.27
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1n[nH]c2ccccc12
InChIKey: GSSMUVMDVOHBMO-QTJUMRCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(N2CCOCC2)cc1
InChIKey: ZIUULPZJXXVRTA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.08, ALogP 7.78, HBA 6, HBD 0, PSA 66.97, QED 0.21
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(C3=CCCC3)c2[nH]1
InChIKey: PJVNLRSIVKMRJW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.35, ALogP 3.57, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccncc3)C2=O)cc1
InChIKey: YKIODFFRNXGBKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccn(C)n4)cc3)ncnc2c1
InChIKey: YBJCLKLSVZHLQY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.47, ALogP 3.54, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCC1
InChIKey: QFXXYLIZCIXCEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): O=c1[nH]cnc2c(C3=NCCN3CCCP(=O)(O)O)c[nH]c12
InChIKey: DOLNNYGOFLLFEL-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 325.27, ALogP -0.12, HBA 5, HBD 4, PSA 134.67, QED 0.57
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(CN)ccc21
InChIKey: WPKNODCDJUROPV-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.51, ALogP 4.26, HBA 4, HBD 1, PSA 64.15, QED 0.67
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)OCc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ZRFBYKJNZSJDQG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.55, ALogP 3.38, HBA 8, HBD 3, PSA 119.56, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: LAZFHYZBADDQKO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver Microsome using phenacetin preincubated for 10 mins followed by NADPH addition and further incubated for 10 mins as substrate by LC-MS/MS analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 449.96, ALogP 5.25, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): Oc1cc(N2CCOCC2)nc(N2CCC[C@@H]2Cc2ccccc2)n1
InChIKey: PQUHOMYHDNTHRG-MRXNPFEDSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.43, ALogP 2.23, HBA 6, HBD 1, PSA 61.72, QED 0.92
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(I)cc1
InChIKey: QOXKUPNKLDBKFF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.21, ALogP 3.56, HBA 5, HBD 3, PSA 82.45, QED 0.44
Compound (SMILES): C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N/C=C/c1ccc(C(=O)NO)cc1)[C@@H]3C
InChIKey: XULHXOGUJRMQDJ-KZCLGVCMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 712.85, ALogP 8.28, HBA 7, HBD 5, PSA 162.09, QED 0.07
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CCOCC3)C1)cc2-c1cc(O)cc(F)c1
InChIKey: KVBKHOUNJOWNSP-GOSISDBHSA-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 HTRF assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 440.47, ALogP 2.85, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIKey: UVWFUPXMFMAYRJ-MAZCIEHSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 775.26, ALogP 13.91, HBA 4, HBD 2, PSA 59.59, QED 0.05
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1ccccc1
InChIKey: WWKUBQRZGLBZIU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 303.32, ALogP 3.3, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: NYZXUVGUIAUXBT-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: HQFDCLRNXXTKFY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 902.99, ALogP 8.99, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): N#Cc1cc(/C=C2\SC(=S)NC2=O)ccc1F
InChIKey: HYBDTMDCKQYDRU-WTKPLQERSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL-3 (unknown origin) using DiFMUP as substrate incubated for 1 hr
Measurement: IC50 = 88720 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.31, ALogP 2.19, HBA 4, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): CN(C)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: AUKLPNQUTRAMFO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.76, ALogP 4.7, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(CN3CCOCC3)s1)CC2
InChIKey: DQPHCRJDVQHPSA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 447, ALogP 3.4, HBA 6, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCCCC2)n1
InChIKey: LPNBLJZMUCAKOK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.56, ALogP 4.21, HBA 7, HBD 3, PSA 95.07, QED 0.53
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KDYGVGVZGXBONW-XZZVZQAVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 504.72, ALogP 5.9, HBA 7, HBD 2, PSA 79.1, QED 0.4
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCO)c2c(=O)[nH]1
InChIKey: QWDQFZOUKKXDHA-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 354.45, ALogP 2.87, HBA 5, HBD 2, PSA 83.8, QED 0.75
Compound (SMILES): COc1cc(C#N)ccc1C(c1cc2c(cc1O)OCO2)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIKey: WFIDHEGPLCPOCD-ADRQNKRLSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.52, ALogP 3.69, HBA 8, HBD 2, PSA 113.28, QED 0.68
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)CNC4=O)ccc21
InChIKey: ZDQFWXPJQYVSMT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): CCCCCCOc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: WTQNSGUMTMLSJI-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)
Measurement: IC50 = 215.28 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.02, ALogP 6.11, HBA 6, HBD 1, PSA 94.07, QED 0.21
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3)cccc21
InChIKey: KTSMSTZRQCMLRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.58, ALogP 3.64, HBA 6, HBD 2, PSA 72.36, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(OCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCCCCCCNC(=O)c2cc(C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)cc(C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c2)(C(=O)O)C[C@@H]1O
InChIKey: ZNEXIWATCZIZEH-SHNFIKKFSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Inhibition of CM5 chip immobilized Influenza A virus (A/Viet Nam/1203/2004(H5N1)) HA by SPR method
Measurement: Kd = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 3621.64
Compound (SMILES): NCCCCC1(C(=O)O)CCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: QAYYIGFIHMZQCZ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 249.25, ALogP 1.39, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccn4)c(=O)oc3c2)CCCC1
InChIKey: NVDZQLODFPBIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZWMRQEFOMAIONS-LSRCTDHMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1604.89
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CC[C@@H](C)[C@H](O)C3)n2)CC1
InChIKey: SHGCJXXGIZZDQT-UTGUJQJDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.49, ALogP 1.91, HBA 7, HBD 4, PSA 122.39, QED 0.6
Compound (SMILES): Brc1cnc2[nH]nc(-c3cncnc3)c2c1
InChIKey: IWKXRJPFGFPNMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 4038 nM (pChEMBL 5.389999866485596)
Descriptors: MW 276.1, ALogP 2.18, HBA 4, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): NC(=O)c1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIKey: SPYWHVYKYUSAOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 2.77, HBA 7, HBD 2, PSA 106.68, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1cnc2ccc(-c3ccc4ncccc4c3)cn12)c1ccccc1
InChIKey: CWDLHHZOVVUFGK-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.46, ALogP 5.04, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)c(Cl)c2)n1
InChIKey: GMPDVBMCRHOQAS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92