lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2)cn1
InChIKey: BFNKHJQEFAZUDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.92, ALogP 5.02, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)NC2CC2)NC3=O)c1
InChIKey: TWSSFDLZBKLERE-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 585.66, ALogP 3.81, HBA 7, HBD 4, PSA 138.1, QED 0.25
Compound (SMILES): N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12
InChIKey: LPPPZXSRJDORKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 91.38, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: QKDZZWJEUUEDPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.45, ALogP 6.32, HBA 4, HBD 2, PSA 60.6, QED 0.29
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1
InChIKey: IDHGWDJLPAEGIQ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.95, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.45
Compound (SMILES): O=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIKey: OBARSIUPMNRNMU-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant Perforin-1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.55, ALogP 4.84, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: KKAHSLRWILYLJP-KPKJPENVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.59, ALogP 3.66, HBA 10, HBD 2, PSA 142.39, QED 0.13
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(F)cc1)CC(=O)N2
InChIKey: NXVSAODSLDRWDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.38, ALogP 2.59, HBA 7, HBD 2, PSA 110.61, QED 0.55
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC4CCCC4)ccc31)OCO2
InChIKey: GLACAXDCNXOWGM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 607.67, ALogP 5.38, HBA 9, HBD 2, PSA 141.45, QED 0.21
Compound (SMILES): CC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DIQJJEOAZURXOK-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 303.23, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1F
InChIKey: IDIINUBNFFMMFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.45, ALogP 2.12, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: QZALZUKNHUMTSV-TYNNKJBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 7.12, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: ARUJUUKZCRIUCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 305.42, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCOc1cc(CN2CC3(CC([C@H]4CC[C@H](C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: APRZSOBLBFMURG-AQYVVDRMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.61, ALogP 5.51, HBA 6, HBD 1, PSA 80.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=[Se])NC(=O)c1ccccc1
InChIKey: SOLWNEMSYOQSOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 283.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.3
Compound (SMILES): BrCCCc1nc(-c2ccc(Br)cc2)no1
InChIKey: GHZGRBKDNTXEEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Uncompetitive inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate up to 5 uM after 45 mins by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.02, ALogP 3.83, HBA 3, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CPODLQHVMNTYQU-ROOABVRGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 985.11, ALogP -4.03, HBA 13, HBD 12, PSA 402.61, QED 0.08
Compound (SMILES): CCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: RCWUUMJJJVFQSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)c1
InChIKey: NULNAKJYFWFQIT-CJLVFECKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 9784 nM (pChEMBL 5.010000228881836)
Descriptors: MW 344.4, ALogP 4.08, HBA 6, HBD 1, PSA 78.14, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCCC1
InChIKey: JQWHYVXPIOVDNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.9, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TUKGOKZYIZESJZ-LFYBBSHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 360.44, ALogP 2.77, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)cc1
InChIKey: QEWMVBUQRRSRLJ-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.44, ALogP 5.4, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: KBUSKUPVTSOYFO-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.53, ALogP 4.73, HBA 7, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: NZRBHDHCONKCTH-SLEBQGDGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.93, HBA 5, HBD 2, PSA 75.61, QED 0.59
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc4ccccc4c3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: LDELYTTWCKZMSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.57, ALogP 5.22, HBA 5, HBD 0, PSA 58.56, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2C(F)(F)F)CC1
InChIKey: KEJCRUAFJYRTSK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.55, ALogP 5.79, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc2ccccc2n1
InChIKey: VMXDOKVLGKHPAC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of calpain-1 in rat hippocampal slices assessed as prevention of NMDA-induced spectrin cleavage preincubated for 30 mins followed by NMDA addition measured after 5 hrs by Western blot analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 413.44, ALogP 1.82, HBA 6, HBD 2, PSA 119.97, QED 0.45
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1NCc1ccccc1
InChIKey: LEZRKHYUYFBMKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nnn[nH]3)c2)[nH]c1=O
InChIKey: VCDQAPTULMMFKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.46, ALogP 2.84, HBA 8, HBD 2, PSA 124, QED 0.39
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(C(=O)C2CC2)C1
InChIKey: PTRXVEZPOQLFDC-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.46, ALogP 1.47, HBA 6, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): N#Cc1c(N=Cc2cccs2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: LDZXPPRXMAXLIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.89, ALogP 5.02, HBA 5, HBD 1, PSA 70.18, QED 0.63
Compound (SMILES): Cc1ccc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: RSIDZAKDVUGKLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.36, ALogP -0.47, HBA 7, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1
InChIKey: JWZXUYKWSNOISR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.77, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1
InChIKey: XYELBLVOUGSOOD-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.57, ALogP 5.38, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1Oc1ccnc(C2CC2)c1
InChIKey: JPUBJSRVNYOIBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 468.45, ALogP 6.57, HBA 5, HBD 0, PSA 52.31, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: LGHCDSPTPYZHHG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 5.98, HBA 5, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): CC(C)(O)c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1
InChIKey: RLXLVBGXYMNQCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SPZYKVPDNKZFOP-ITAYUUBKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.58, ALogP 4.59, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MOKVWBKNSWFEEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(Cl)ccc12
InChIKey: MRUNMUKFVBNTSI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.94, ALogP 3.35, HBA 8, HBD 1, PSA 85.58, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: ZUARVBUFFCRJPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45
Compound (SMILES): O=C(CCC#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1
InChIKey: MGVBXQPPYUJBKH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 315.34, ALogP 2.99, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCCCn1c(C)c(I)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: DQKWVTPUMXRCPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 435.31, ALogP 2.03, HBA 5, HBD 1, PSA 73.1, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human N-terminal His/AVi-tagged biotinylated GTPase KRas G12C mutant expressed in Escherichia coli BL21 (DE3) in presence of GTP by SPR assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2561.06
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIKey: VRKPYFGIHAMROD-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.41, ALogP 2.13, HBA 7, HBD 2, PSA 110.16, QED 0.69
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC(C)C)C[C@H]12
InChIKey: UEXLKODNUWORSE-YWNJHDJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 487.97, ALogP 2.22, HBA 10, HBD 3, PSA 122.39, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(F)c3)c3cccnc3n2)c1
InChIKey: YHNZFBQWMDVQES-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.37, ALogP 4.58, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(NCc2nc(-c3ccncc3)n[nH]2)ccc1Cl
InChIKey: ANLHPWBHGQANDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 342.79, ALogP 3.09, HBA 5, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H]2[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIKey: VLYKEYYZJKAYOE-MZQSRWGZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.37, ALogP -0.72, HBA 7, HBD 4, PSA 117.48, QED 0.5
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-CPCISQLKSA-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)sn2)cc1
InChIKey: XQIPNWMEWRTLNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cnn(CC(N)=O)c12
InChIKey: MTKVCPWRXOEIFC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.84, ALogP 3.82, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CN(C(=O)CCCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OHUYANWPIDTHBL-GLRSWSGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 518.65, ALogP 3.3, HBA 6, HBD 3, PSA 93.47, QED 0.52
Compound (SMILES): Cn1cc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: FIHWNIZDBGZZFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: MNDZVSFGMQMUNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 564.66, ALogP 6.24, HBA 8, HBD 3, PSA 145.82, QED 0.1
Compound (SMILES): OC(COCc1ccccc1)C[Se][Se]CC(O)COCc1ccccc1
InChIKey: RYTFMNMRUPCSSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.34
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MHGBLDSGEWNJBO-NRFANRHFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.58, ALogP 4.04, HBA 6, HBD 2, PSA 108.3, QED 0.24
Compound (SMILES): COc1cc2nc(N(C)CCCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PYGWCVPYKMILCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.5, ALogP 1.97, HBA 8, HBD 2, PSA 82.98, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2csc(-c3ccncc3)n2)c1
InChIKey: JYIQDDWOZUMLLE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.51, ALogP 4.75, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)c(Cl)c12
InChIKey: QZGGHXGKNNVCFF-SNVBAGLBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 492.75, ALogP 3.96, HBA 8, HBD 2, PSA 115.1, QED 0.44
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UKGWDYVLLIGGSX-KYIMJNNYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 547.82, ALogP 7.73, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C(=O)O)CO1
InChIKey: CJFDIBYWODFADU-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Cc1cncc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c1
InChIKey: WNVQODMEPIULDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Cc1cc(C)c2nc(C(C)C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: BTTZAHCPQFPFOL-BQYQJAHWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 445.66, ALogP 5.26, HBA 5, HBD 0, PSA 37.19, QED 0.5
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: FVWVHHSDUHNIOQ-QJLVSEQISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.47, ALogP 0.53, HBA 10, HBD 7, PSA 177.14, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
InChIKey: PKCHURCPSDMMLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.47, ALogP 4.22, HBA 5, HBD 2, PSA 80.06, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PZVZJDCUPVOTTP-JGNIMXBXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1650.93
Compound (SMILES): O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: XLZANAXESDHDPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.57, ALogP 4.39, HBA 9, HBD 2, PSA 99.17, QED 0.44
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: HEKFDTOXZDJPRH-GACBQCINSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 529.64, ALogP 5.97, HBA 7, HBD 2, PSA 97.27, QED 0.4
Compound (SMILES): CC(=O)c1ccccc1-n1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O
InChIKey: SRKOWDMHWXRYFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 34320 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.83, ALogP 4.91, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: MJJCXOOWFADSEU-HTIZSKPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 562.47, ALogP 3.99, HBA 6, HBD 4, PSA 116.24, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)cc1
InChIKey: QVYDDFGTHKLMGX-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.88, ALogP 3.95, HBA 5, HBD 1, PSA 85.6, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: DJFSCGLKTIVYJS-YFYNTMKYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 3336.72
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1OC1CCC(F)(F)CC1
InChIKey: GATGIYWOEVHPEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.54, ALogP 4.17, HBA 6, HBD 1, PSA 86.63, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCN(CC)CC)c(OC)c1
InChIKey: PQAFELCHIANEDB-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.53, ALogP 4.55, HBA 5, HBD 0, PSA 48, QED 0.27
Compound (SMILES): NC(c1cccc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: HICWROXXJFGAGC-RGURZIINSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.24, ALogP 0.62, HBA 6, HBD 4, PSA 169.78, QED 0.32
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: QXHNWIXSJYHTMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.55, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: XPOQHERFYBCSRZ-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 647.55, ALogP 6.42, HBA 7, HBD 1, PSA 93.53, QED 0.27
Compound (SMILES): Cc1cccc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)n1.NC(CO)(CO)CO
InChIKey: INZZWVUFFAHFNV-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 376.8, ALogP 3.57, HBA 6, HBD 1, PSA 94.56, QED 0.71
Compound (SMILES): O=c1cc(OCCC2CC2)nc2n1[C@H](Cc1ccccc1)COC2
InChIKey: NPCQVVAZJQCKDZ-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 326.4, ALogP 2.74, HBA 5, HBD 0, PSA 53.35, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1
InChIKey: WNPXUBYCMRHXGU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.35, ALogP 4.64, HBA 4, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: XJMGIMAIVJXYKY-VAVYLYDRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.61, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CCCCCCCCCCOC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: NRKSASLEEBOMDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.75, HBA 5, HBD 3, PSA 99.62, QED 0.38
Compound (SMILES): C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(CN4CCO[C@@H]45)[C@@H]3C2)[C@@H]1O
InChIKey: NPIYQNRBTZBZPJ-ZILADGCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.51, ALogP 3.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: JFOVPCDRUFAOGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.37, ALogP 2.2, HBA 6, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: AZUZMIVFYLUFDO-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.64, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): C=CCc1cc(O)c(OC)c(O)c1
InChIKey: JCQJKRCBKLGOJB-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 180.2, ALogP 1.83, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: DYALMSBNVZMLED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 1.03, HBA 5, HBD 1, PSA 73.1, QED 0.88
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIKey: YTRGQUJFFJUTGS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 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 1 μg/mL or 3 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 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.78, ALogP 6.22, HBA 7, HBD 0, PSA 70.81, QED 0.28
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: CFFDQXIMLVONET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine chloride as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.81, ALogP 6.92, HBA 4, HBD 3, PSA 58.21, QED 0.21
Compound (SMILES): COc1cc(C(=O)c2cn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c3ccccc23)cc(OC)c1OC
InChIKey: UQSIMZBWKGMCPX-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 2319.76 nM (pChEMBL 5.630000114440918)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: GZXZUNKHWMIJBH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human PLB-985 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61