lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2C[C@@H]2C[C@H]32)cc1Cl
InChIKey: NWUCNVFCOCMZNQ-WFASDCNBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-glucose as substrate assessed as reduction in UDP production preincubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo luminometer analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 413.91, ALogP 3.01, HBA 6, HBD 0, PSA 63.49, QED 0.76
Compound (SMILES): CCNc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: WLLJSNZMRWHHEP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.54, ALogP 4.28, HBA 9, HBD 1, PSA 90.1, QED 0.36
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H]([C@H](C)O)CC2)s1
InChIKey: BZYBONQINWLNML-KKUMJFAQSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 504.01, ALogP 4.54, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CNCCC(O)c1cccc(OCC2CCCCC2)c1
InChIKey: ZUJMXLRQVDCTHJ-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Br)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: CQKMAJQVCJOPAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 421.63, ALogP 2.11, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): CC(C)c1nn(C(C)C(=O)Nc2ncc(F)cn2)c(=O)c2ccc(Br)cc12
InChIKey: XFTXBOSUQPABOV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.27, ALogP 3.41, HBA 6, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cccc(Br)n4)nn3)cs2)cc1
InChIKey: TXNWLSSHDJFUMY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 709.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.39
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1ccc2ccn(Cc3ccccc3)c2c1
InChIKey: RTQLEDFPONJSDB-PNNFKRDLSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3c(C)cccc3OS(N)(=O)=O)o2)cc(C)c1O
InChIKey: NFKOCUZJYLKNNU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@](C)(O)CC2)s1
InChIKey: UMFSOVPVNJDBLM-GPCKLQJOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.56, ALogP 4.08, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1Cl
InChIKey: ZVEPDWYDLTVVNR-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.92, ALogP 4.26, HBA 6, HBD 0, PSA 68.84, QED 0.48
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3ccc(NC(C)c4ccccn4)cc23)cc1
InChIKey: WTYQINRSQQXFOW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1-c1ccc2nc(-c3ccc(Cl)s3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: RPQUPEQXNLUTRX-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 507.4, ALogP 6.85, HBA 5, HBD 1, PSA 72.19, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C(=O)N2Cc3c[nH]c(=O)c4c(C)cc(n34)-c3cc(CS(C)(=O)=O)ccc32)cc1
InChIKey: BPCFAZTZYVOVRJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.55, ALogP 3.09, HBA 7, HBD 1, PSA 118.02, QED 0.43
Compound (SMILES): Cn1ncc2ccnc(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3)[C@@H]3CCCNC3)c21
InChIKey: IWSOJMJZWXDOGF-LJQANCHMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.51, ALogP 2.5, HBA 9, HBD 1, PSA 106.65, QED 0.45
Compound (SMILES): CC1(CC(=O)N2CCN(c3ccc(C#Cc4ccccc4)cc3)CC2)NC(=O)NC1=O
InChIKey: YWYOELCLVZLKCJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.48, ALogP 1.72, HBA 4, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: MBCYZNNKCSGGML-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.44, ALogP 2.94, HBA 7, HBD 2, PSA 83.89, QED 0.57
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: HDSKLOGUAXMLMX-MHZLTWQESA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of Nano-Luc fused PIKFYVE (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K8-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.72, ALogP 5.07, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC(Cc4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NXWFYTVCIKLGOF-SLWWVJOCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.6, ALogP 2.13, HBA 10, HBD 4, PSA 153.34, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)[S+]([O-])c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BQGBCGKBHRXAPH-PBSKCCSASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.63, ALogP 1.92, HBA 6, HBD 3, PSA 136.66, QED 0.3
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(N)=O)CC4)cc1F)(C3)C2
InChIKey: RVBQMIAIDHNOOF-LRBJVWHZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 456.61, ALogP 4.39, HBA 3, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: ZLGAEADFBNMIFF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.5, ALogP 7.36, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc4c3OCO4)cc2F)CCC1
InChIKey: UVEVOABXVBVLMP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.34, ALogP 3.86, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)cc2)c1
InChIKey: LVXMRCIPOUIQEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 249.7, ALogP 2.59, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(OCCCN4CCC(NCc5ccccc5)CC4)cc(=O)oc3c2)ccn1)C1CC1
InChIKey: YPWOGJMLJWSOQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 28965 nM (pChEMBL 4.539999961853027)
Descriptors: MW 552.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.7, QED 0.19
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC(=O)NC2CCCN(C(=O)C3CC3)C2)n1
InChIKey: ZJYJAQMNKQVMCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.43, ALogP 4.22, HBA 7, HBD 2, PSA 128.83, QED 0.48
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: QDKRFZOIHJPTRE-YNOSRJHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 873.01, ALogP 0.49, HBA 9, HBD 11, PSA 294.96, QED 0.04
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)Nc1ccc2ncsc2c1
InChIKey: CKSDNMZHQDLOQF-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.96, ALogP 2.8, HBA 10, HBD 3, PSA 131.62, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)[C@@H](C)c1nn(C)nc1-2
InChIKey: DHPBZFMMWHUXAA-FUPFOCIHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 445.53, ALogP 4.07, HBA 8, HBD 2, PSA 105.04, QED 0.55
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN(CC)CC)cc1
InChIKey: XGPIOQLTEPASLD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.61, ALogP 5.46, HBA 6, HBD 1, PSA 59.97, QED 0.39
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccccc1
InChIKey: FVJYGCLTHOBZSJ-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): CCOc1ccc2ccccc2c1-c1ccc(O)c(O)c1
InChIKey: MKNQAMFLDJGGMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.32, ALogP 4.32, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: AVXZGSSHGFLSMF-LEQFIKLCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 893.51, ALogP 2.5, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): COCCNC(=O)CCCCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: CGAKHHWLIFYGNQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by radiometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 593.73, ALogP 4.82, HBA 8, HBD 3, PSA 133.96, QED 0.16
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccn3)nc21
InChIKey: OEDNSMUSUBPPLN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.44, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1N1CCC(C(F)(F)F)CC1
InChIKey: DDJFFOCCZAPMEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 in HEK293 cells under half inaction state
Measurement: IC50 = 471.81 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.35, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])O)c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: XHWIRFKQZFSILU-MKMLRUMESA-K
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) incubated for 2 hrs in presence of staurosporine by fluorescence based analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): Cn1ncc2c(NCC3CC(C(F)(F)F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: NQOIZDXEJFKWNA-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.46, ALogP 3.48, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: GJBCBUWMZBIATH-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.38, ALogP 2.42, HBA 3, HBD 3, PSA 100.87, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Br)cc2)s1
InChIKey: JEVKSBYHGLCEPT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 601.49, ALogP 3.58, HBA 11, HBD 5, PSA 170.68, QED 0.05
Compound (SMILES): Cn1ncc2c(NC3CCC(C(F)(F)F)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZEFVHBMLDNPPKL-DQPZFDDXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 433.48, ALogP 4.01, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cc1C(F)(F)F
InChIKey: ZUFWZRUSCCHRNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.38, ALogP 2.17, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): COc1cc(-c2nc3ccc(NCC4CCN(Cc5ccccc5)CC4)cc3c(=O)[nH]2)cc(OC)c1OC
InChIKey: GYLBFIZOOOVEFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.63, ALogP 4.94, HBA 7, HBD 2, PSA 88.71, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DDZQNDMNDPBJLH-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 599.53, ALogP 3.7, HBA 10, HBD 3, PSA 188.75, QED 0.09
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)nc1
InChIKey: NPBXKRJRSBBGKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.66, ALogP 4.94, HBA 9, HBD 3, PSA 130.54, QED 0.31
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JBSWLRACRUHIAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.45, ALogP 3.39, HBA 5, HBD 1, PSA 110.94, QED 0.72
Compound (SMILES): CNCCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
InChIKey: KCXNTPMIYDEWBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 319.26, ALogP 3.18, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MXYZFNJJVQDDJO-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 3367.85
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: NNMVDGFJIPMXNA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): Cc1ccc2c(C3=C(c4ccc5ccccc5c4)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: REFSPRNYQRIANF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 460.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCn2cc(CC(=O)O)nn2)c1
InChIKey: ZFFNUUKPQOVZQL-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.54, ALogP 2.18, HBA 7, HBD 3, PSA 150, QED 0.34
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(C(F)(F)F)n2)(c2ccccn2)CCO1
InChIKey: FGCAUQWFZKMPKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 5.26, HBA 5, HBD 1, PSA 56.27, QED 0.5
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc4ncsc4c3)nc2c1F
InChIKey: BIRHHMBHEAYHAR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.54, ALogP 4.03, HBA 10, HBD 2, PSA 109.67, QED 0.35
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(N3CCCCC3)cc2)c1O
InChIKey: IYFHKFJHVVTICQ-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 297.35, ALogP 3.51, HBA 4, HBD 1, PSA 53.68, QED 0.94
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3F)cc1)CC2.[Br-]
InChIKey: AYYJRNQJKNYETR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): COC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WTTFVLDSGXCHBZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3341.95 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.95, ALogP 2.4, HBA 8, HBD 5, PSA 137.5, QED 0.19
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](Nc3ccccc3)C2)n2nccc2n1
InChIKey: XZSKAGLXTOJPSO-WKILWMFISA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.43, ALogP 3.91, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): O=C(O)C1=CN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)CCC1
InChIKey: KFGISECANGAYRK-XVNBXDOJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.32, ALogP 6.13, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant(ki,1)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCC(=O)Nc1ccc([As](O)O)cc1
InChIKey: LVLQXXIZZCECQT-TZBSWOFLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 660.62
Compound (SMILES): c1ccc(-c2ccc(OCCCCN3CCCCC3)cc2)cc1
InChIKey: HFGMLKMDIJBPPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): c1cc2n(c1)CCN=C2c1ccncc1
InChIKey: HMVTVEIYHBFLGI-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to biotinylated SOS2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 197.24, ALogP 1.73, HBA 3, HBD 0, PSA 30.18, QED 0.68
Compound (SMILES): COCCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IHDQTTUADPDHJK-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP -0.65, HBA 12, HBD 4, PSA 165.81, QED 0.33
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2cc(Nc3nccc(-c4sc(NC)nc4C)n3)ccc2[nH]1
InChIKey: HBLFYECMSPRSTI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to His-tagged Nur77 ligand binding domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.65, ALogP 4.64, HBA 8, HBD 4, PSA 110.86, QED 0.23
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: BVQHGFDIIGLBQA-XQHVLUPWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1074.25
Compound (SMILES): Cc1ccc(CCOc2ccc(Cl)c3ccccc23)c(C)[n+]1[O-]
InChIKey: QAUXHGFMBUQYHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.81, ALogP 4.36, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1
InChIKey: QSXJROHZJFBGNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.47, ALogP 4.47, HBA 7, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): CC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: NPHRPHMHAOPRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at S916 residue in human LNCaP cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: MLFYCSZCDRJXFS-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.54, ALogP 5.84, HBA 3, HBD 2, PSA 40.29, QED 0.29
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)c(C)c1
InChIKey: RBVBJTJVVRISMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 375.43, ALogP 3.41, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: DNPXRILXGNBJHW-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.33, ALogP 1.37, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2cncc(C3OCCO3)c2)cc1F
InChIKey: PAJIPPPTJMNMMQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 270.26, ALogP 2.8, HBA 4, HBD 0, PSA 55.14, QED 0.84
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(F)c1
InChIKey: QYBTYRKQNXDCKQ-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 17032 nM (pChEMBL 4.769999980926514)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)OC)c1
InChIKey: WLKDJNMHCQGERZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.51, ALogP 1.86, HBA 9, HBD 1, PSA 116.8, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3scc(C4CC4)c23)cc1
InChIKey: DFZCBWKVYRVGTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.45, ALogP 3.72, HBA 6, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3ccc4c(c3)CCNC4)nc21
InChIKey: JGKGVDLLHAFVIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.46, ALogP 2.79, HBA 7, HBD 2, PSA 90.36, QED 0.56
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: DOJLZJNBIBKTCE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 567.59, ALogP 5.43, HBA 6, HBD 1, PSA 84.66, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1
InChIKey: YPZSSNYOQITMKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 635.84, ALogP 5.74, HBA 9, HBD 1, PSA 94.56, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: PORKWXXQQUZKBG-ZPJHLRTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 3436.96
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC[C@@H](N)C4)n3)cc2)COC1
InChIKey: CCOYASJPVBKQRE-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 1068.55 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: MSCVHKVKWHAATM-IJOLKFQISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 573.61, ALogP 3.13, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccnc2)c(F)c1
InChIKey: OCNRXTVGEHZESX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 245.25, ALogP 3.08, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4)cc23)cc1
InChIKey: HYFYIZSVOODUFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccc(OCC(=O)N3CCC3)cc1-c1ccc(F)cc12
InChIKey: KWZRCUYTCRFOAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.36, ALogP 1.5, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4C)C3)nc21
InChIKey: LWYZCAFTYAGRRP-HDJSIYSDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.52, ALogP 3.43, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): CCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: ZRDNPEUOPQHDIO-QGHWIGIDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 642.6, ALogP 7.82, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77