lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HJMAXNXTRYYRCZ-QPVXHZIJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1812.13
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCCC(F)(F)F
InChIKey: LQSUUCXGVOHOFM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.35, ALogP 3.31, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3[nH]2)cc1
InChIKey: FAOLANZJIDREED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 16.35 nM (pChEMBL 7.789999961853027)
Descriptors: MW 380.45, ALogP 2.75, HBA 4, HBD 4, PSA 95.25, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC[C@@H](O)C4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UCWFGTHMIDAVDE-HNAYVOBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@]2(CCOC2)C1
InChIKey: ILILGGPBJCSIFA-NHCUHLMSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(N)ncnc32)CC1
InChIKey: GTVVGKPRDJCRGQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.53, ALogP 4.61, HBA 7, HBD 1, PSA 93.17, QED 0.25
Compound (SMILES): O=C(NCCc1cccc(F)c1)Nc1ccc(Cl)cc1
InChIKey: KAUSKGQWURVSHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.74, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1nnn(C2CCN(CCN(C)C)CC2)c1-c1cccc(Oc2cc(Br)ccc2Br)n1
InChIKey: RSOZHLZHAXOEGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by Discover X assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 564.33, ALogP 5.16, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VYFPACOFYPKCOH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human HDAC3 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.41, ALogP 4.03, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1c1c(C(N)=O)c2c(N)ncnc2n1C
InChIKey: UUCAXNFJUZAYAM-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 274.33, ALogP 0.64, HBA 6, HBD 2, PSA 103.06, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1
InChIKey: NBXJRHJDXBVLRO-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.45, ALogP 3.49, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JPEXVTYTCRQDBA-JTNSDRKUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment of beta-arrestin2 to receptor by BRET-based beta-arrestin2 assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1449.72
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZUWVCRLPWWEGRD-LBVTXTQZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.54, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OCCOc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O
InChIKey: SPZGMBGXCYAMCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 (419 to 732 residues) expressed in Escherichia coli by malachite green phosphate assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 790.13, ALogP -0.03, HBA 14, HBD 12, PSA 419.02, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: JZMKAHZQJBPLAB-CQOAVZOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by ELISA
Measurement: EC50 = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1088.29
Compound (SMILES): COc1cccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: BXYYOHHPUJWRFS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-GlyLys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: FITGZTYFRGZHAG-LICLKQGHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cells in presence of 1 uM PSB603 by NanoBRET binding assay
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1192.21
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIKey: DQFXKZPDQHUJLY-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.47, ALogP 4.56, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccccc3o2)CN1CCCc1noc2cc(F)ccc12
InChIKey: GBSOVNOVWIQDRP-YJBOKZPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.53, ALogP 4.09, HBA 6, HBD 1, PSA 88.58, QED 0.45
Compound (SMILES): O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIKey: XKHWTDCFQVKNHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.16, ALogP 0.13, HBA 3, HBD 3, PSA 85.95, QED 0.53
Compound (SMILES): CCCOCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: OUCUASFMBXPART-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.58, ALogP 3.44, HBA 6, HBD 0, PSA 58.14, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: PCKSOAZIMLQBHU-QUSUUWNGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1888.23
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKKYCVDHNWHQPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 671.76, ALogP 3.18, HBA 10, HBD 3, PSA 213.78, QED 0.08
Compound (SMILES): CCC(C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: MEWDXKDINWAFTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: XIXMLCBRBJTWJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 15.86 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.74, ALogP 6.02, HBA 5, HBD 1, PSA 66.37, QED 0.3
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIKey: RUENPJLKDXSHQQ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CC(C)OC(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GVIFYDSYPLNPOJ-IBUACTADSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 778.52, ALogP 1.86, HBA 22, HBD 3, PSA 293.75, QED 0.14
Compound (SMILES): O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIKey: JKCVONQFTQGXCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.76, ALogP 1.85, HBA 8, HBD 2, PSA 135.5, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(C)nc3Cl)nc2n1C
InChIKey: ITGCTDVHLUELBE-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.86, ALogP 2.54, HBA 9, HBD 2, PSA 113.61, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: OJQURLAXIVHJNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.48, ALogP 5.27, HBA 7, HBD 2, PSA 115.04, QED 0.17
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(Cl)c1
InChIKey: QWQLAYGIWUDXCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 454.93, ALogP 4.49, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: KDCGBMMDCPCVDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 576.79, ALogP 6.39, HBA 5, HBD 2, PSA 82.16, QED 0.15
Compound (SMILES): O=C(C(c1cccc(Cl)c1)C1CCCN1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: NDUWZCIJLSJAON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.05, ALogP 2.79, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(F)cc(F)c1
InChIKey: OXLTYAJJHQZIRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.32, ALogP 1.34, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OCC)cc3)c3c(N)ncnc32)CC1
InChIKey: LGOFWACRHDYVNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3903 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.59, ALogP 2.97, HBA 8, HBD 1, PSA 102.4, QED 0.36
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-INOGPEIASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 15 mins followed by SOS1/EDA-GTP-DY-647P1 addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VNKGTZHAAMHYKK-HBLZZUKZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1984.32
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)CNC1=O
InChIKey: KULBLQGJDWZVDS-FHWLQOOXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 6183 nM (pChEMBL 5.210000038146973)
Descriptors: MW 615.72, ALogP -0.98, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COc1ccccc1-c1cc(/C=C/c2ccc(C(=O)NO)cc2)ccn1
InChIKey: HDJNDIGSGAGDJJ-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1cccc(C(F)(F)F)n1
InChIKey: FVRXWWPAOBAXRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.52, ALogP 4.19, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CN2)c1O
InChIKey: RBXWTIUJXQLTFC-XZWHSSHBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 665.28, ALogP 4.93, HBA 7, HBD 4, PSA 112.16, QED 0.15
Compound (SMILES): COC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: KARWHYQZOINCMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.9, ALogP 3.31, HBA 8, HBD 1, PSA 107.95, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)cc1
InChIKey: RUFDDQALFVGVFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-BHIYHBOVSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCN(C)CC1)c1ccccc1
InChIKey: IBHQWHKVWRYMBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.63, ALogP 3.71, HBA 4, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: UWMKZOSESQVNAA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: YTNXWWYNXWSBMK-SNAWJCMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.39, ALogP 4.35, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: PXCDKWAUSFFTCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-VRLWAYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: XTAYRTOFKVNHSI-WWVMWJLHSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to human CXCL12 assessed as dissociation constant incubated for 3 mins by surface plasmon resonance analysis
Measurement: Kd = 18780 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1209.95
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SJPRZPOIXMISSI-PDXWSVEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 774.15, ALogP 4, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GXJAGZKFUWHSAH-IXIPRJPASA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Competitive inhibition of human NatD using various concentration of human H4 peptide and fixed [14C]acetyl-CoA as substrate measured after 13 mins radioactive assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1324.17
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WSGSTGFTAKQYQM-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ULIOUSXOKNOZQV-ZJZGAYNASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: MOYYMSNZEWQWQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: QEQWSYQESDBZGK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 33.39 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): O=C(Cc1cc[nH]n1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BFBSBANJVSVOKR-VRLWAYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: CWLJQCPGPBYWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): O=C(CSc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1
InChIKey: NAHGGWKCMVAKPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 290.3, ALogP 1.44, HBA 5, HBD 2, PSA 100.12, QED 0.49
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: YJPQZEPFUQDCST-WJKQRCEYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 530.56, ALogP 2.85, HBA 11, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1
InChIKey: KLBRUTADIYBICH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 486.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(Br)c2)cc1
InChIKey: IRSGMLGLYISWBW-OWOJBTEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 319.16, ALogP 3.13, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO
InChIKey: VBNFLAWTBQKDRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: WOELGNYRXZQOPS-NOZRDPDXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.62, ALogP 3.65, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IWSNQHXPYYMOLJ-MLCQCVOFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3cc(OC)ccc3OC)n2)cc1
InChIKey: GPTHCCQRTNWVKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 591.67, ALogP 4.41, HBA 11, HBD 2, PSA 166.52, QED 0.14
Compound (SMILES): Cc1cc(Br)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: BYCAMNPIFUUMNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 451.35, ALogP 5.59, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-NSHDSACASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: FJBPSCVGHZASPG-LJVHFRCJSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Selectivity interaction (Western blot assay (PRMT4 dependent BAF155 asymmetric arginine dimethylation)) EUB0000236b CARM1
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 827.45, ALogP 7.91, HBA 12, HBD 1, PSA 151.76, QED 0.1
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2=O
InChIKey: SWTVGVLYEISYND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TEL fused wild type TRKA (unknown origin) transfected in mouse BaF3 cells assessed as reduction in phosphorylation at Y490 residue after 2 hrs by Western blot analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: QOMGQLZYIUPQLG-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin)
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.53, ALogP 6.36, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HXBRBOYWXDLHDC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 596.69, ALogP 5.86, HBA 6, HBD 3, PSA 115.88, QED 0.2
Compound (SMILES): COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: VILQHBIGBISKQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.42, ALogP 2.02, HBA 9, HBD 2, PSA 119.15, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: LCYONGDAANJLPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 448.93, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl
InChIKey: BXTXRTYCGTUURB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of wild-type human CAMK1delta using KKALRRQETVDAL peptide as substrate in presence of Ca2+ calmodulin and [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.45, ALogP 4.9, HBA 4, HBD 1, PSA 53.07, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnn(CCN5CCOCC5)c4)nc23)cc1
InChIKey: KYWPMQJAUGPHCO-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.55, ALogP 4.99, HBA 6, HBD 0, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Caliper Assay: CHK1 kinase activity was measured in a microfluidic assay that monitors the separation of a phosphorylated product from its substrate. The assay was run on an EZ Reader II (Caliper Life Sciences Ltd, Runcorn, UK) using separation buffer (#760367 Caliper LS) containing CR-8 (500 nM, #760278, Caliper LS). An ECHO® 550 (Labcyte Inc) acoustic dispenser was used to generate duplicate 8 pt dilution curves directly into 384 polypropylene assay plates (Greiner Bio-One, Gloucestershire, UK). For each test compound a 50 μM stock concentration in 100% DMSO was used. The total amount of DMSO dispensed per well was 250 nL to give a final assay concentration of 2.5% DMSO and test compound concentrations in the range 0.5-1000 nM. To this assay plate, 6 μL CHK1 (2 nM final concentration, in-house protein preparation), 2 μL peptide 10 (5-FAM-KKKVSRSGLYRSPSMPENLNRPR COOH, 1.5 μM final concentration, #760354 Caliper LS) and 2 μL ATP (90 μM final concentration) all diluted in kinase buffer (HEPES 50 mM, NaN3 0.02%, BSA 0.01%, sodium orthovanadate 0.1 mM, DTT 1 mM, MgCl2 2 mM, Tween 20 0.1%) were added. The plate was sealed and centrifuged (1 minute, 1000 rpm) before incubation for one hour at room temperature. The reaction was stopped by the addition of separation buffer (90 μL). The plate was read on an EZ Reader II, using a 12-sipper chip (760137-0372R, Caliper LS) with instrument settings of 1.5 psi and 1750 ΔV. The percentage conversion of product from substrate was generated automatically and the percentage inhibition was calculated relative to blank wells (containing no enzyme and 2.5% DMSO) and total wells (containing all reagents and 2.5% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TEL fused wild type TRKB (unknown origin) transfected in mouse BaF3 cells assessed as reduction in phosphorylation at Y515 residue after 2 hrs by Western blot analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A catalytic domain (449 to 770 residues) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HXBRBOYWXDLHDC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.69, ALogP 5.86, HBA 6, HBD 3, PSA 115.88, QED 0.2
Compound (SMILES): COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: VILQHBIGBISKQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.42, ALogP 2.02, HBA 9, HBD 2, PSA 119.15, QED 0.63