lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=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)NC(=O)[C@H](C)NC1=O
InChIKey: GJBATEAXPBKLPO-XXBPCZIFSA-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 962.17, ALogP 0.56, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(=O)CO)CC1
InChIKey: BAZSIHCUHJGWQQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 536.46, ALogP 3.42, HBA 5, HBD 2, PSA 102.94, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: YECZPMRCCMHCGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 499.55, ALogP 7.22, HBA 3, HBD 3, PSA 86.46, QED 0.21
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
InChIKey: MDRVWIWCHFAHMR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: XGKULQQVQWCASY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1
InChIKey: DFYJVEZNHJSNLL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.83, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MKIGJWTYIAFGIM-VCPQFANWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 1035.22
Compound (SMILES): C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-BTDLBPIBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs in the presence of 50% Lewis rat plasma by Alphascreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: LGHSMUZQKFVTNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: CIKXYXJJBOWGQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by HPLC-MS/MS method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.3, HBA 4, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): Clc1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: FBDNRKNDDONSOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F
InChIKey: CWJPFQTWSDPZOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene assay. Human embryonic kidney (HEK) 293 cells were transiently co-transfected with pCMV tag4b-TGR5 h (to follow hTGR5 activation) or pCMV AC6-TGR5m (to follow mTGR5 activation) expression plasmids and the pCRE TA-Luciferase reporter plasmid using the JET PEI reagent (Polyplus transfection). Transfected cells were seeded in 96-well plates and incubated overnight with the test compounds at increasing concentrations tested in duplicate. Lithocolic acid (LCA) at 10 μM was used as a positive reference compound. The cAMP-dependent luciferase expression was followed using the BrightGlo reagent according to the manufacturer (Promega) instructions. Luminescence was read with a Mithras plate reader (Berthold). Data were expressed as percentage of the 10 μM LCA value and EC50 values were calculated using XL fit 5 software or GraphPad Prism 5. Concentration-response curves were fitted by a nonlinear regression analysis to a 4 parameter logistic equation.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.56, ALogP 6.38, HBA 7, HBD 0, PSA 48.75, QED 0.24
Compound (SMILES): COc1nc2ccccc2n1C(=O)NCCCCc1ccccc1
InChIKey: ACLAXCQLZQUWME-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of acid ceramidase in human G361 cells using fluorogenic substrate Rbm-14-12 preincubated for 2 hrs followed by substrate addition measured after 3 hrs by fluorogenic assay
Measurement: IC50 = 2784.1 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.4, ALogP 3.63, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCOC2)cc1F
InChIKey: USTPUKPHUQZTTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFKHJLINIGEQDW-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length recombinant human ESR1 expressed in insect cells by radiometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.51, ALogP 6.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(C(=O)O)cc1
InChIKey: WHOGBCDXUIDCPY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.46, ALogP 6.03, HBA 4, HBD 2, PSA 95.52, QED 0.35
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CCC2)cc1
InChIKey: QRTLYALWRKFDOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CN(CCN)Cc1ccccc1Sc1ccccc1Cl
InChIKey: XCZUYGFLWBJNCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.86, ALogP 3.88, HBA 3, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LRJGQYODVLJLPJ-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by IL-1beta addition measured after 18 hrs by enzyme immunoassay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 523.98, ALogP 5.67, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2ncc3c(N)ncnc32)C1
InChIKey: QVAUTZCJTDTZTJ-SECBINFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.31, ALogP 0.76, HBA 6, HBD 1, PSA 89.93, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: XSQZKIYYNMLQDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.51, ALogP 2.3, HBA 5, HBD 3, PSA 107.77, QED 0.6
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: MANGBYSAGCIUHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 364.49, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: PRKFJWMFXNJCLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: GJVWJKZFYRYESJ-JAXLGGSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 503.5, ALogP 2.87, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1
InChIKey: QEJPFCHVBBYBQL-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.84, ALogP 4.59, HBA 5, HBD 2, PSA 112.31, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CC2(F)F)CC4)cc1
InChIKey: PRDXEDQLSDAYKR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.49, ALogP 2.7, HBA 8, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(CNCc2ccc3cccc(Cl)c3n2)cc1)NO
InChIKey: VBXSWDLTIRIPFI-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.84, ALogP 3.7, HBA 4, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCCBr)cc1OC2(C)C
InChIKey: URNGVGLWOZXZEM-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.46, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-BAIHPJFXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1667
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1
InChIKey: VXFUTSSNPDEHHM-SDAFTYILSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 468.76, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.33
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21
InChIKey: UAVOZSIHGYSYEZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.4, ALogP 2.52, HBA 5, HBD 1, PSA 56.88, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: OEKGPRKVGMSCTI-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.32, ALogP 0.15, HBA 6, HBD 4, PSA 154.99, QED 0.51
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: WKRADRDLWGKBQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(CNC(=O)c4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: RDMHVXDIUPIFCJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.46, ALogP 1.27, HBA 7, HBD 4, PSA 145.52, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: UDWBULBGXNGNHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.49, ALogP 1.4, HBA 5, HBD 2, PSA 95.74, QED 0.81
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CCCN(C)C)c2)c1
InChIKey: QAFLXFWRGFNYKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.44, ALogP 3.39, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): COc1cc2nc(N(C)C3CCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: YBQHFHPOKHPBRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human G9a in presence of SAM by isothermal titration calorimetry
Measurement: Kd = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3)cc(OCC)c1
InChIKey: KPPPKOKUHPVZIC-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.61, ALogP 4.33, HBA 8, HBD 3, PSA 92.29, QED 0.27
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: KUTQFPSYTQSXBJ-CVDCTZTESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.66, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1
InChIKey: OEDGERSSZUMLBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.98, ALogP 2.71, HBA 9, HBD 3, PSA 143.04, QED 0.44
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIKey: JPIWUEFZXNEMEU-CRAIPNDOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 3.73, HBA 5, HBD 0, PSA 75.45, QED 0.79
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: FLISBXSFDOEMCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIKey: KRELBKNKKUYLQW-OKDLIUTPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.68, ALogP 3.11, HBA 7, HBD 1, PSA 109.52, QED 0.5
Compound (SMILES): c1nc(N[C@H]2CC[C@@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DJVYXMINSBMUHH-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.51, ALogP 2.91, HBA 6, HBD 2, PSA 75.3, QED 0.84
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: OUZJAEBUIMKQNH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccccc2/C=N/c2nnc(S(N)(=O)=O)s2)s1
InChIKey: YKKCWQVAUDAAOH-IAGONARPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: PEBYJPFREGHAND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells assessed as reduction in adenylyl cyclase activator NKH 477 induced cAMP accumulation preincubated for 10 mins followed by NKH 477 addition by HTRF assay
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.62, ALogP 4.45, HBA 5, HBD 2, PSA 87.9, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)c(O)c1)O2
InChIKey: JMSMSQFGNNCXFC-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.43, ALogP 3.62, HBA 6, HBD 1, PSA 68.23, QED 0.8
Compound (SMILES): C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBNSIPDAEHDWPC-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 ul volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250Ã¿ the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 uL of the compound into 300 uL of assay buffer. A further 3x dilution occurred when transferring 50 uL/well of the compound plate to 100 uL/well in the cell plate. Cells were incubateÂ  with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 uL/well of BzATP (final concentration is 250 uM BzATP (human and rat) or 600 (mouse)). The fluorescence change was measured 180 seconds after adding the agonist.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 439.8, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncc[nH]4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CHOUEDZBDITYKT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.65, ALogP 4.97, HBA 8, HBD 1, PSA 68.59, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: WZPCAKBVBITGNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 514.43, ALogP 3.99, HBA 6, HBD 1, PSA 96.83, QED 0.52
Compound (SMILES): C[N+](C)(C)CCc1cccc(Cl)c1.O=C[O-]
InChIKey: MWNJQUUKDDTEBF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 198.72, ALogP 2.59, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: ZUYTYXOKIWZBIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.08, ALogP 6.98, HBA 7, HBD 2, PSA 94.6, QED 0.33
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOXWVJAPLQMAAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 404.54, ALogP 3.58, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1cnccn1)C2
InChIKey: BGPUMDXLINMSER-FTBJKECHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant DOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 428.58, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: SUBMPIYHZWMMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: SBAAVYXBNCUZEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.85, ALogP 3.94, HBA 4, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCC[C@@H](O)C2)cc1F
InChIKey: IGVXQZZYKDNDIF-WDEREUQCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SVHWONMKISTAFG-UHFFFAOYSA-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 using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.57, ALogP 5.8, HBA 5, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(N)=O)cc12
InChIKey: KFVPABDXNXQFRD-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.54, ALogP 4.84, HBA 5, HBD 4, PSA 116.92, QED 0.28
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GGKFOSNIHINDFM-BYMDKACISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 415.45, ALogP 0.16, HBA 11, HBD 3, PSA 132.37, QED 0.53
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccc(Cl)cc2)CC1
InChIKey: USIAWHSRJOGWQW-CIEDQVTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.03, ALogP 4.88, HBA 7, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: MLQBNUCBCXWMME-FUEWEDNTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 845.99, ALogP 10.23, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: AIANRSPJEBRESY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 278.35, ALogP 1.7, HBA 5, HBD 1, PSA 45.17, QED 0.91
Compound (SMILES): CNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: CAYWTKCBFPBSRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.41, ALogP 3.34, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O
InChIKey: YYHRMWYQOMFFHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.58, ALogP 4.02, HBA 6, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MALZDUNFVXBWQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.57, ALogP 6.1, HBA 6, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SPFNZISNUPAYKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 357.43, ALogP 3.03, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: TVKIRVYPJXUSLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 1.57, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4nc(C)ccc4F)ncc3C)c12
InChIKey: JZIQEQUBVSUUPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.42, ALogP 5.2, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: KFYRXHYWURCCBT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.47, ALogP 2.92, HBA 7, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): Cc1ccccc1CN1CCC(Nc2nc(Oc3c(C)cc(/C=C/C#N)cc3C)c3sccc3n2)CC1
InChIKey: YUZDXZRUOMKNCS-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: MYNRZMIPPXBMLY-WKILWMFISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.91, ALogP 4.01, HBA 8, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): CC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length His-tagged human recombinant PI3Kalpha expressed in baculovirus by select screen kinase profiling assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CN1C(=O)CCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
InChIKey: RKBUWZDAGOVIBD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His is disclosed as SEQ ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.48, ALogP 5.02, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: XDSLEWVHSUVCPM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.49, ALogP 2.91, HBA 5, HBD 1, PSA 82.59, QED 0.76
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)nc1C
InChIKey: LMMQXRPOQVNCHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.53, ALogP 3.37, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NC4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NKIXUWMHDOVYEY-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 627.85, ALogP 2.86, HBA 8, HBD 5, PSA 131.36, QED 0.26
Compound (SMILES): Cc1ccc(N2CCN(CCC3C(=O)Nc4ccccc43)CC2)cc1C
InChIKey: FHTCFDIRPCKGKO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 349.48, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.92