lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@H]2CCNC2)cc1
InChIKey: ZPIXRPPZFQFTJS-IBGZPJMESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.64, ALogP 5.21, HBA 7, HBD 2, PSA 73.75, QED 0.31
Compound (SMILES): CC1=C(F)CCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: OSPVLEZJZRMRBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.86, ALogP 3.76, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): COc1ccc2oc(N3C[C@H]4CN(C(=O)c5cc(C)ccc5-n5nccn5)C[C@H]4C3)nc2c1
InChIKey: XCPCUEFZTJDTJV-CALCHBBNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.5, ALogP 2.93, HBA 8, HBD 0, PSA 89.52, QED 0.48
Compound (SMILES): c1ccc(Sc2ncnc3c2N=C(c2cccnc2)c2ccccc2S3)cc1
InChIKey: ZZZZEECYUGCIIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length recombinant human GST-tagged p38alpha expressed in Escherichia coli by Z'-Lyte assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.52, ALogP 5.66, HBA 6, HBD 0, PSA 51.03, QED 0.37
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)=NN1
InChIKey: HYXZRBUMRWMPEV-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.74, ALogP 2.9, HBA 4, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DDYAPMZTJAYBOF-ZMYDTDHYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 4449.91
Compound (SMILES): CC1CN(CCCc2ccc(C(C)(C)C)cc2)CC(C)O1
InChIKey: BMHDZCVMMFVTHF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sigma 1 receptor blocker (+)-SKF-10047 by scintillation counting method
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 289.46, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccccc3)c2)cc2sccc21
InChIKey: ZIZDDBQHHRMGBR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 5.07, HBA 4, HBD 1, PSA 43.26, QED 0.54
Compound (SMILES): CCN(Cc1c[nH]nn1)C(=O)COc1ccc(C)cc1
InChIKey: KZEICEBEZXMQGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 31146 nM (pChEMBL 4.510000228881836)
Descriptors: MW 274.32, ALogP 1.54, HBA 4, HBD 1, PSA 71.11, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSCCC3=O)NC(=O)[C@H](C)NC1=O
InChIKey: IAHJTJAHNSHYFK-IOBGLNQYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2116.59
Compound (SMILES): CC(C)CCN1N=NC(=O)C1NC(=O)c1ccncc1
InChIKey: HZYUOLRYJBPENO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.31, ALogP 1.39, HBA 5, HBD 1, PSA 87.02, QED 0.88
Compound (SMILES): COc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: BEGWNCVXBUTKTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 62.25 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.53, ALogP 4.23, HBA 8, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2ccsc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: YWTXAYXEJNPHJP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.42, ALogP 3.53, HBA 7, HBD 0, PSA 71.27, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-YLDYSFPFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): C1=Cc2ccc(-c3ccc(CNCCN4CCOCC4)cc3)cc2NC1
InChIKey: CMKCZFMTWRNIJW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.48, ALogP 3.21, HBA 4, HBD 2, PSA 36.53, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PTFZVDDEUGGWBI-BDLDEMMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 490.6, ALogP 2.52, HBA 6, HBD 3, PSA 93.47, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cnn1C
InChIKey: JQZLGCZVJDZNHM-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.6, ALogP 4.37, HBA 8, HBD 0, PSA 102.98, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(Nc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: IJJLABCMFRRRHJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 357.85, ALogP 2.81, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIKey: VLBSENDSSOCMKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.41, ALogP 6.3, HBA 5, HBD 1, PSA 60.17, QED 0.28
Compound (SMILES): Brc1ccc(C(OCCCc2c[nH]cn2)c2ccc3ccccc3c2)cc1
InChIKey: XKAQYEAHVGQUFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.34, ALogP 6.06, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)N[C@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZEXNABOXYLWWLJ-GXWXQWFNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 663.73, ALogP 7.23, HBA 5, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: KSBFUSYTGPBKLZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 445.88, ALogP 4.63, HBA 6, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): Cc1cccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)c1
InChIKey: YPKNDOKDJMTLHJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.35, ALogP 3.58, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n1
InChIKey: RDNDKGXDUZBRES-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 0.88, HBA 6, HBD 2, PSA 100.37, QED 0.82
Compound (SMILES): CCC(=O)N1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: LZEVYDMMVXULHO-XMMPIXPASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): N#CCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: PVQMZCBWZBAARM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.49, ALogP 4.64, HBA 3, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cnccn4)C3)c(N)c2c1C
InChIKey: LXRWVCPCLFWUGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: NAYOORQZOBSVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.02, HBA 8, HBD 1, PSA 87.63, QED 0.68
Compound (SMILES): COc1cccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: RWIHERISEREYPS-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 4.1, HBA 5, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): CC(=O)c1cccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)c1
InChIKey: FEBYGXBUFLRQJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 29620 nM (pChEMBL 4.53000020980835)
Descriptors: MW 376.48, ALogP 5.72, HBA 4, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1)C(=O)O
InChIKey: SFUWCHBGSJJQIG-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 725.73, ALogP 7.8, HBA 9, HBD 3, PSA 163.84, QED 0.04
Compound (SMILES): O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RWEULHVWQNICRH-PEZBUJJGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human T47D cells after 24 hrs
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.61, ALogP 5.9, HBA 7, HBD 3, PSA 100.19, QED 0.19
Compound (SMILES): Cc1nc2c(C(=O)Nc3ccc(F)cn3)cc(Oc3cncc(F)c3)cn2n1
InChIKey: MGUFWGFLKIGEGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.33, ALogP 3.15, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@@H]1C
InChIKey: MLMCYOUMLZXVEE-AWEZNQCLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)CC1
InChIKey: CKNUTANRFRGJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.53, ALogP 2.85, HBA 8, HBD 1, PSA 97.58, QED 0.52
Compound (SMILES): NC(=O)c1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl
InChIKey: BUCDJBKHLSAYHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.86, ALogP 4.26, HBA 5, HBD 3, PSA 123.41, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(C(=O)n3nc(C)cc3C)co2)c1
InChIKey: WXWBXUZHCCHJCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.31, ALogP 2.85, HBA 6, HBD 0, PSA 70.15, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: TUZORBWXKFRUHL-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)ccc2Cl)cn1
InChIKey: XHEPTIGJPNDFRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nnc1Cl
InChIKey: MUHNVADDYLCREH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 383.84, ALogP 2.83, HBA 7, HBD 4, PSA 117.85, QED 0.52
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: OTUOPHPVFHWHEC-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.69, ALogP 2.35, HBA 7, HBD 2, PSA 125.12, QED 0.31
Compound (SMILES): CC(C)c1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@H]1CC2.Cl
InChIKey: SWWGVDAQPQANAI-NFOYORQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 151.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.49, ALogP 3.11, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CCc1nnc(SCc2cc(=O)c(O)co2)n1NCc1ccccc1O
InChIKey: SJYMPUPSHOQURI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.42, ALogP 2.24, HBA 9, HBD 3, PSA 113.41, QED 0.54
Compound (SMILES): CC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DZNHRLXBJDORJM-HWPOCXGGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.72, ALogP 5.59, HBA 4, HBD 2, PSA 40.19, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccc2c(c1)OCOC2
InChIKey: JTXOLPRFYFONSZ-OFIANZKKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 633.65, ALogP 4.26, HBA 8, HBD 2, PSA 138.01, QED 0.28
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](OC(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]1[C@@H]2C(=O)OC
InChIKey: PISDEEMTHYVPRS-APUCHXRISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.7, ALogP 5.66, HBA 5, HBD 1, PSA 71.63, QED 0.53
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2c1
InChIKey: ARKNVQYKLMKUFB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 442.52, ALogP 6.27, HBA 5, HBD 1, PSA 73.59, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)cn1
InChIKey: QXVXLYHFCBRKHI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.44, ALogP 4.31, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NMIKIOBZRLWTII-ASFXGQTKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 992.15, ALogP -0.23, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CC(=O)N4C)c2)CCO1
InChIKey: MQLADKMVHOOVET-HXPMCKFVSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10930 nM (pChEMBL 4.960999965667725)
Descriptors: MW 375.52, ALogP 3.8, HBA 5, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=c1c2c(-c3ccccc3)noc2cc(-c2ccc(CN3CCCC3)cc2)n1Cc1ccccc1
InChIKey: KXTBDIBPXYTNCC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.57, ALogP 5.97, HBA 5, HBD 0, PSA 51.27, QED 0.31
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: KDPLPOQPJKJMKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 604.7, ALogP 5.29, HBA 9, HBD 1, PSA 108.7, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIKey: JEHXRLMKUSFGEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.32, ALogP 2.03, HBA 5, HBD 3, PSA 144.43, QED 0.57
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: IFWSJDZVTJYWLV-GMAHTHKFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 68.82, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccccc2)c1
InChIKey: GDYQWESMJPXUHN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 3026 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.45, ALogP 2.74, HBA 7, HBD 1, PSA 89.77, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
InChIKey: ZHUIPHDJCHSZFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.88, ALogP 2.74, HBA 5, HBD 1, PSA 67.39, QED 0.75
Compound (SMILES): c1ccc(CCNc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: HLJHKVNZSXUMIL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.38, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1CC1CCCCC1)C2
InChIKey: DLEYHYPAZXRWKY-SWBXKLIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.68, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1
InChIKey: OGLIGWBPLMNRNF-GASCZTMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 464.91, ALogP 3.28, HBA 8, HBD 0, PSA 89.52, QED 0.46
Compound (SMILES): CN(CCCCCCCCNc1ccnc2ccccc12)Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1
InChIKey: PZDIPZGBRWSZOU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 558.8, ALogP 9.39, HBA 5, HBD 1, PSA 51.95, QED 0.14
Compound (SMILES): CNCc1ccc(C#N)cc1
InChIKey: DWXAJFNXJVIBDP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 146.19, ALogP 1.28, HBA 2, HBD 1, PSA 35.82, QED 0.68
Compound (SMILES): C[C@@H](O)[C@H](NC1COCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: LPDBAQYTFCNGSP-XKCBZBSRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.42, ALogP 1.5, HBA 5, HBD 4, PSA 90.82, QED 0.37
Compound (SMILES): O=C(N[C@H]1CCOc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: LJJNVLRAHSNYBH-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.4, ALogP 2.79, HBA 5, HBD 2, PSA 93.46, QED 0.73
Compound (SMILES): C[C@@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C
InChIKey: AYXKLARBVCNTRD-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.35, ALogP 0.64, HBA 6, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(Cl)c3cc(-c4ccc(F)cc4Cl)cnc32)cc1F
InChIKey: GFYWOJOKRLOCTI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.77, ALogP 5.62, HBA 5, HBD 1, PSA 81.06, QED 0.37
Compound (SMILES): CC(CCNc1ccnc2cc(Cl)ccc12)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PLBFCKVOSBPVBS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.99, ALogP 5.88, HBA 3, HBD 2, PSA 36.95, QED 0.61
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ITNDOQQPJSLLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 333.4, ALogP 3.63, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)O)sc2nc(/C=C/c3ccc4[nH]ccc4c3)[nH]c(=O)c12
InChIKey: XWYHLZCWIXOFCN-HWKANZROSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 45 mins followed by addition of AcCoA and UDP-4-aminosugar measured after 30 mins by fragment-based high-throughput screening analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.39, ALogP 3.64, HBA 4, HBD 3, PSA 98.84, QED 0.52
Compound (SMILES): Nc1ncc(F)c(Nc2ccccc2)n1
InChIKey: GCJMBIZQSVAOHI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 180000 nM (pChEMBL 3.75)
Descriptors: MW 204.21, ALogP 1.94, HBA 4, HBD 2, PSA 63.83, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Oc1cc(N2CCCCC2)ncn1
InChIKey: CZHIKAJESJNHTF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 450.54, ALogP 5.5, HBA 7, HBD 2, PSA 105.41, QED 0.53
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NCc1ccccc1
InChIKey: MSYMSSQHTUWZDQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 373.42, ALogP 3.03, HBA 5, HBD 4, PSA 109.14, QED 0.53
Compound (SMILES): Nc1nn(CC(=O)O)c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: MBVLFCFTWWSEEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) using myelin basic protein as substrate after 2 hrs in presence of ATP by ADP-glo assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.39, ALogP 2.47, HBA 8, HBD 2, PSA 124.22, QED 0.49
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: DTDPJMCSZSOWPN-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2156.65
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MOYYRJBPAIJBEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 512.65, ALogP 5.49, HBA 4, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2.[Br-]
InChIKey: XHUPSYCTYVJOBU-BGDWDFROSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 372.44, ALogP 3.86, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
InChIKey: NHVZWIMGOAQLPT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.49, ALogP 2.84, HBA 5, HBD 2, PSA 97.55, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1(C(F)(F)F)CC1
InChIKey: QUACYGKHEFHFCO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 383.76, ALogP 4.2, HBA 6, HBD 1, PSA 78.85, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccc(F)cc4)nc3C2=O)COc2ccccc21
InChIKey: GSEUXVPARRFRPS-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.44, ALogP 2.49, HBA 5, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIKey: UYVKPTPDSHKJCN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.47, ALogP 5.05, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(C)no3)ncn1-2
InChIKey: BDFZSOMNQYUCRC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 366.38, ALogP 2.96, HBA 7, HBD 0, PSA 81.99, QED 0.51
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccncc2-c2ccccc2)C1
InChIKey: ULVHKKXUBBTJCS-DYESRHJHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): CCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(=O)O
InChIKey: PABQFZVSLPCEQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.58, ALogP 5.5, HBA 9, HBD 5, PSA 170.82, QED 0.15
Compound (SMILES): CCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: KRBNQAMCSOMKIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 314.47, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNC.Cl
InChIKey: QRQZMAWIKQATIK-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 235.3, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: HEBHAMSXWAGTDN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIKey: QPOBVYDIILQDQY-YBFXNURJSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 314.32, ALogP 2.75, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: MWGFICMOCSIQMV-LZYBPNLTSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1 beta-stimulated human A549 cells microsomal membranes assessed as reduction in conversion of PGH2 to PGE2 pre-incubated for 15 mins followed by PGH2 substrate addition measured after 1 min by RP-HPLC method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCNC(=N)N
InChIKey: RLSHQJHSMNENDU-RTMXLORFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 769.91, ALogP -0.25, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): FC(F)(F)c1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: QECPICLKAJMVGS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.37, ALogP 3.98, HBA 4, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCC1)c1nnnn1-c1cccc(OCc2ccccc2)c1
InChIKey: TVJBWILQPHHDJE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 571.08, ALogP 6.17, HBA 8, HBD 2, PSA 106.95, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2F)n1CC(=O)O
InChIKey: OYBFAFSIYZFWMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.22, ALogP 1.96, HBA 4, HBD 2, PSA 86.25, QED 0.88
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)CC3)nc12
InChIKey: JKAHAAKUCDSUBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 387.46, ALogP 2.33, HBA 4, HBD 3, PSA 104.11, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccc2)nn(C2CCCC2)c1=O
InChIKey: IAVWAJLRGCFZOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.5, ALogP 4.48, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCC3(CC2)OCCO3)cc1F
InChIKey: SENAOMYFFSVELZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476, ALogP 4.47, HBA 7, HBD 2, PSA 89.55, QED 0.61