lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1Nc2ccccc2-n2cccc21
InChIKey: DUFOAWNYZOREGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 184.24, ALogP 2.96, HBA 2, HBD 1, PSA 16.96, QED 0.67
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@H]3C[C@@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-JBUFHSOLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=Cc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: ALIDJEXJLBEKJC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccccc2)o1
InChIKey: IWIFXDFISVKDAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.34, ALogP 3.02, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1cccc(I)c1
InChIKey: FYMOCLGENPGQER-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.25, ALogP 2.57, HBA 3, HBD 1, PSA 73.2, QED 0.56
Compound (SMILES): CC(C)[C@H]1CCC2C(=O)CC(=O)C=C21
InChIKey: GWOACMXGMBUZBT-YHMJZVADSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 192.26, ALogP 2.14, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): COc1cccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c1O
InChIKey: GOBRQURQCPYHCP-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 addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): COc1c(-c2cccc(Cl)c2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YIEUBSNYCODCOT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 517.94, ALogP 5.87, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): CNC(=O)C(C1CCC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: WEYGUAWODQIUOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.6, ALogP 3.88, HBA 4, HBD 1, PSA 71.41, QED 0.54
Compound (SMILES): C[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIKey: SYVUXQLYNUSVAB-LLVKDONJSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.4, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)oc1[C@@H](C)c1ccccc1
InChIKey: UXUUILABFFELOX-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.36, ALogP 2.54, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1198.36
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5c(cnn5C)c4)n3)cc2oc1=O
InChIKey: WPONHDGVAWBDNL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.53, ALogP 3.92, HBA 10, HBD 1, PSA 115.38, QED 0.29
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1-c1cccnc1
InChIKey: QFNSOFQZJFHPBZ-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.67, ALogP 5.15, HBA 5, HBD 2, PSA 104.29, QED 0.34
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C2CC2)cc1.Cl
InChIKey: ADVQRCAKYZVVLX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.76, ALogP 4.81, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CCCCc1oc2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: LPCIHHNABCQFQW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 622.81, ALogP 9.19, HBA 6, HBD 2, PSA 107.6, QED 0.08
Compound (SMILES): COc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1C
InChIKey: IECVGCSHVTZBDE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.55, ALogP 3.56, HBA 8, HBD 3, PSA 125.13, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZWNIPROCTFJDDZ-GZLLYPIPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2169.83
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4coc5ccccc5c4=O)n3)cc1)CC2
InChIKey: VVJUICZGTNUNIN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 688.74, ALogP 5.32, HBA 12, HBD 1, PSA 143.07, QED 0.19
Compound (SMILES): CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: YVBRMUSUELCGNA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 512.51, ALogP 5.87, HBA 5, HBD 2, PSA 82.17, QED 0.29
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21
InChIKey: WUQMATMEVQEOIT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.56, ALogP 4.23, HBA 7, HBD 2, PSA 82.62, QED 0.73
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CCO)C2=O)CC(=O)N4)c1F
InChIKey: KVWWZCOLUCFTMQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 420.37, ALogP 1.81, HBA 6, HBD 2, PSA 104.23, QED 0.76
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cccc(C(N)=O)c4)cc3n2)CC1
InChIKey: MJDMDCAHJXXKSR-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 3.02, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: UNGSSINWOHDIOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 307.35, ALogP 2.63, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): COc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: TUACWKVQJVFUTD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.34, ALogP 1.95, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from dopamine D5 receptor (unknown origin) expressed in HEK-293T cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCN(CCO)CC5)cc4)cn23)cc1Cl
InChIKey: HNALUQZOZWQUMS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.13, ALogP 4.71, HBA 7, HBD 3, PSA 94.37, QED 0.27
Compound (SMILES): O=Cc1cc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)cs1
InChIKey: XLZUYVNVCFYXSR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZBYYAXUYYKINDX-QFJNLVAVSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using pNP-GlcNAc as chromogenic substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Dixon plot analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.34, ALogP -0.24, HBA 7, HBD 6, PSA 152.51, QED 0.37
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: DUUXGMWGQKKRBW-HWPXOOKVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 521.36, ALogP -0.53, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4cccc(S(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIKey: BUPYUWCUAZIKDS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 471.56, ALogP 4.53, HBA 9, HBD 1, PSA 99.64, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(Nc2ccnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)ccn1
InChIKey: JKAPZPMQKNTGJW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 465.58, ALogP 6.42, HBA 5, HBD 1, PSA 71.95, QED 0.32
Compound (SMILES): COc1cc(CCC(O)CC(O)CCc2cc(O)c(O)c(OC)c2)ccc1O
InChIKey: VWNOBYZUUXMBKW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor in human A431 cells measured for 24 hrs
Measurement: EC50 = 23840 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.45, ALogP 2.5, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CCCCc1oc2ccc(NC(=O)C(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: TYRMXHFMUDVDNR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 548.77, ALogP 8.27, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): Cc1nccc(N2CCc3nc(C4(C(=O)Nc5ccc(Cl)cc5)CCC4)ccc32)n1
InChIKey: SJNUBJCLKKDHMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 419.92, ALogP 4.59, HBA 5, HBD 1, PSA 71.01, QED 0.67
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)C[C@@H]1O
InChIKey: SPAPFFDHWAASPX-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.41, ALogP 0.88, HBA 11, HBD 3, PSA 175.21, QED 0.26
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)nc1-2
InChIKey: AYROFGYMSYCDMI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 370.24, ALogP 4.38, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QSJAUBPARAVPRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.54, ALogP 3.84, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): COc1c(C(=O)O)cccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: OAOGBJCIQJKYCT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 535.02, ALogP 6.14, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): CCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(C(=O)O)cc2s1
InChIKey: JPIPEYYUZKTTCM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 398.27, ALogP 4.6, HBA 4, HBD 2, PSA 86.29, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNLUEMMOFCPORO-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 3, PSA 95.69, QED 0.26
Compound (SMILES): COc1ccnn2ncc(-c3ccnc(N(C)C)n3)c12
InChIKey: WLEOACUDKYLNIV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 270.3, ALogP 1.26, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)cc1
InChIKey: JDBRHOFWEOJYOM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 574.77, ALogP 5.19, HBA 9, HBD 1, PSA 75.22, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1
InChIKey: WXNVXVBJLZPKPW-DBVUQKKJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.46, ALogP 5.46, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1ccc(C)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: VXCKGIIQUBJXHQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.53, ALogP 4.53, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): Cn1cc(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: WTXWEQRSCKBWII-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 299.76, ALogP 2.7, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIKey: VQKHWAPEFBQCOQ-IUCAKERBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 375.46, ALogP -3.23, HBA 6, HBD 8, PSA 192.29, QED 0.08
Compound (SMILES): CC(=O)N1[C@H](C)CN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)C[C@@H]1C
InChIKey: VBZHXEHFHONNMM-HDICACEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.07, ALogP 3.66, HBA 4, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIKey: LSKAICRTMVFZOZ-FMDFGENTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.53, ALogP 5.13, HBA 6, HBD 2, PSA 92.04, QED 0.26
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: VIQZVODLWNDRBM-JMPLCFMRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 601.98, ALogP 7.02, HBA 4, HBD 1, PSA 83.91, QED 0.23
Compound (SMILES): Cl.O=c1ccc2c(C(O)CNCCCc3ccc(F)cc3)ccc(O)c2[nH]1
InChIKey: VTXRNJPOAXRRDY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 356.4, ALogP 2.63, HBA 4, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): COC[C@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: AXJRDROFXMCWQG-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.01, ALogP 5.32, HBA 8, HBD 3, PSA 101.94, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccc(F)cc4)n3)cc12
InChIKey: RASWQTYRURGDRW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 50.28 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: RMWKPNDZZKXTGS-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.4, ALogP 4.14, HBA 6, HBD 2, PSA 110.3, QED 0.45
Compound (SMILES): CCCC(=O)NCCn1c(OCC)nc2ccc(OC)cc21
InChIKey: OTYNCFBIMOPRBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 305.38, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): CC(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCNC(=N)N)N[C@@H](CCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OWNBWPUVRNMVOT-IRXHXNBUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 931.16, ALogP -0.51, HBA 13, HBD 10, PSA 306.54, QED 0.04
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: LRUJTOPJKOHACS-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 713.55, ALogP 8.96, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: QSNHBBRYLWUGKQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.43, ALogP 3.32, HBA 7, HBD 0, PSA 86.03, QED 0.6
Compound (SMILES): CCN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: MMRUBCPRVFSXPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 178.05 nM (pChEMBL 6.75)
Descriptors: MW 393.38, ALogP 4.55, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SYAVAWQKDQNJGR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.57, ALogP 5.07, HBA 5, HBD 2, PSA 97.75, QED 0.48
Compound (SMILES): CCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZUGWFSFVYZDEAM-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.57, ALogP 4.03, HBA 4, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NC1CCCCC1)Nc1cccc(-c2csc(N)n2)c1
InChIKey: WOHZLVJEBWAAAJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.47, ALogP 3.16, HBA 4, HBD 4, PSA 118.42, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccccc54)cc3)nn2)cc1
InChIKey: FATDOEVFHXBPDF-STZFKDTASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 26380 nM (pChEMBL 4.579999923706055)
Descriptors: MW 378.44, ALogP 4.74, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C[C@H](C(=O)O)[C@@H](c1ccc2c(c1)O[C@@H](C1CCN([C@@H](C)c3cc(F)ccc3OC(F)(F)F)CC1)CC2)C1CC1
InChIKey: ADYYYLTWZYYGNX-BLHZKRCXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.61, ALogP 7.11, HBA 4, HBD 1, PSA 59, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccccc3F)ccc12
InChIKey: RTUINRUWWXCGMK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.43, ALogP 3.7, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): O=C(CSc1c[nH]c2ccc(Br)cc12)NCc1ccc(Cl)c(Cl)c1
InChIKey: GOSIAGRSMKNKPR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.18, ALogP 5.65, HBA 2, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccncc4)cn23)cc1
InChIKey: BEPGDBKELHCPIP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.4, ALogP 3.33, HBA 5, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCN(C)CC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: VEINIBDTXYEGCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.56, ALogP 4.67, HBA 6, HBD 3, PSA 107.94, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc3occ(CNCCCCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: QWEZJDIOILCPBC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.59, ALogP 6.56, HBA 4, HBD 2, PSA 74.98, QED 0.28
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: QMCUOTZYJAWGFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.55, ALogP 5.36, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): CCCCc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: KFNOXWKDOQOBKO-CEQLMSFQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.58, ALogP 4.13, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): Cc1c(-n2nccn2)sc2c1c(=O)n(C1(C(=O)NS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](O[C@@H]1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F
InChIKey: MAKDUYCCZWMZJD-XARGGIHNSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HepG2 cells assessed as lipid content using 13C-labelled acetate as substrate incubated for 1 hr followed by substrate addition and measured after 24 hrs by QTOF mass spectrometer
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 764.81, ALogP 3.81, HBA 14, HBD 1, PSA 165.64, QED 0.22
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3sncc3c2c2c1CCCC2
InChIKey: NDMBYYBIFXELDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.39, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN(C)c1nccc(-c2cnc3ccccn23)n1
InChIKey: MHJSNANPMOOSEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 239.28, ALogP 1.86, HBA 5, HBD 0, PSA 46.32, QED 0.68
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(O)nc(N4CCOCC4)n3)c1S2
InChIKey: YBKLBECNVUXSJN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(N)cccc12.Cl
InChIKey: ACXPVIAVKDYVGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 278.38, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): CN(CCCN)Cc1coc2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: LMMOFFZLIMXOFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.5, ALogP 6.44, HBA 4, HBD 1, PSA 66.19, QED 0.34
Compound (SMILES): Cc1ccc(CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: MAUYSIZLGDMSDF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.43, ALogP 4.6, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): COc1ccc(-c2ccccc2F)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: YDNWJFASCPNTRU-ADKRDUOOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 671.53, ALogP 10.31, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): CSCC[C@H](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](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: AYKFBPKKKPHHNX-TZGDBOEKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 95.16 nM (pChEMBL 7.019999980926514)
Descriptors: MW 3035.4
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)OC(C)(C)C)c2C1=O
InChIKey: FUUMCFGJOXOUBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 466.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.6, ALogP 3.05, HBA 7, HBD 2, PSA 138.11, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-c2csc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: LIHGFLPDHFTNOG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.52, ALogP 6.99, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): COc1cc(-c2ccsc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: NBNLBGGBQKQXBJ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.45, ALogP 3.77, HBA 6, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): NCc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: VVXVQDHPMPUPGD-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.32, ALogP 1.12, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cc2ccccc2[nH]1
InChIKey: ULWSKYKKYCILKM-FYYLOGMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.5, ALogP 3.51, HBA 4, HBD 2, PSA 66.59, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c(F)c1
InChIKey: ATAVZHJGKMSCBP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.31, ALogP 3.11, HBA 7, HBD 2, PSA 144.25, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc3n(C)c2=O)c(Cl)c1
InChIKey: OMLZCXJVYHKTKX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.94, ALogP 4.1, HBA 7, HBD 1, PSA 93.95, QED 0.5
Compound (SMILES): Cl.Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIKey: XYFPAGOQZFSLFH-MCJVGQIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His-SUMO tagged human LSD1 (172 to 852 residues) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate preincubated for 60 mins followed by substrate addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 2.53, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3cccc(Cl)c3)n2)C1
InChIKey: CGLRMVOGIUJFAA-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as a substrate by LC/MS/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.01, ALogP 4.64, HBA 8, HBD 1, PSA 88.83, QED 0.42
Compound (SMILES): Cn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1
InChIKey: LTFWIRSWWOCUNQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.46, ALogP 1.71, HBA 9, HBD 3, PSA 112.22, QED 0.44
Compound (SMILES): CCCCOc1cccc(-c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1
InChIKey: RHEOYKFYSRPJST-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 389.45, ALogP 5.48, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(C3CCOC3)c2)cc1
InChIKey: QZHYMVCFEXLZLB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.15, HBA 6, HBD 2, PSA 82.29, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: JZACWDDUNYEHEV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human MDA-MB-231 cells by sandwich ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.43, ALogP 2.54, HBA 5, HBD 2, PSA 115.56, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)CCCC(=O)Nc4ccc(N6CCOCC6)c(F)c4)C=CC(=O)[C@]35C)[C@@]12O
InChIKey: CVTVJWDVMLBBGO-ZMYBAQITSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 818.94, ALogP 5.29, HBA 12, HBD 2, PSA 170.3, QED 0.14