lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZFRFYTQLMOGNEY-DKUDOZJNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccc2)cc1
InChIKey: IYUAFEOPOORJOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.53, ALogP 4.89, HBA 6, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PUAQKVGQVBEWHG-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 541.7, ALogP 5.68, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCCC6)nc(N)n5)CC4)cc3n2)cc1Cl
InChIKey: XJSFUSHEXKHYSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 535.05, ALogP 3.97, HBA 10, HBD 1, PSA 97.28, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: PJUOZIJFRRQDGS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 522.63, ALogP 2.56, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: RSPIGSJNHGJBJA-XVSRQZCTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2387.82
Compound (SMILES): CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccc(S(C)(=O)=O)nc1
InChIKey: AVBKYOMZBJTXMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.96, ALogP 3.9, HBA 6, HBD 1, PSA 93.95, QED 0.59
Compound (SMILES): CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C(=O)N(C)C.O=C(O)C(F)(F)F
InChIKey: ZLOZSKJCUGFNNY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 510.54, ALogP 3.91, HBA 6, HBD 1, PSA 73.83, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: KAVAYCIGKVCUHE-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 589.78, ALogP 6.16, HBA 5, HBD 3, PSA 79.46, QED 0.22
Compound (SMILES): O=C(O)[C@H]1CC[C@](F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: IXBCMUKVFIGIKH-PNOGGZOTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 671.58, ALogP 6.31, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(OC4CCN(c5ccnc(N)n5)CC4)cc3n2)cc1Cl
InChIKey: GOQIHHVEUHJASQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.96, ALogP 4.09, HBA 9, HBD 1, PSA 100.03, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: VIXHEIAJUHWPCF-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.84, ALogP 2.59, HBA 5, HBD 2, PSA 98.65, QED 0.61
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(Sc3ccccc3)c2)n1
InChIKey: NAKSOIBQNDHLJD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RLIK(Ac)AMC as substrate assessed as reduction in deacetylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 381.53, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC(=O)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: GVTXLRPQAWYESB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP 5.53, HBA 5, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): O=C1NC(c2ccc(C3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: NYMUTUXAFLCPSG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.1, ALogP 7.77, HBA 4, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIKey: GWYPETFNOXNFSX-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.92, ALogP 3.51, HBA 6, HBD 3, PSA 130.15, QED 0.53
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)CC(C)=O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIKey: BHILJQBIKNCKTO-AFHQABNTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 654.71, ALogP 3.28, HBA 12, HBD 1, PSA 176.64, QED 0.2
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@]5(CCCNC5)C4)cc3)sc2n1
InChIKey: UBGTYXOXAHVQFB-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CC[C@H]1c2ccc3ccccc3c2OC[C@@]1(C)N
InChIKey: RBHBTBBWGMVKHC-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): OCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: KRZKJHXQYBYJJT-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.52, ALogP 3.31, HBA 7, HBD 1, PSA 63.41, QED 0.69
Compound (SMILES): Cn1ncc(Cl)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br
InChIKey: IIGPWTMGAMGZFP-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.21, ALogP 4.62, HBA 5, HBD 2, PSA 72.09, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(OC(F)F)cn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: CYBCOVCQKMBHGW-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 762.08, ALogP 4.56, HBA 7, HBD 4, PSA 155.59, QED 0.12
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1cccc(Br)c1
InChIKey: OEEUQWKXDQQNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: ZDNOQFYOJHNBGG-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 535.69, ALogP 3.58, HBA 8, HBD 1, PSA 94.14, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)noc1-2
InChIKey: YBKREIHNMMGNNR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.51, ALogP 4.01, HBA 7, HBD 1, PSA 91.29, QED 0.67
Compound (SMILES): Cc1c(N2CCN(Cc3cccnc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: KETAJLYZUZRPIS-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 596.63, ALogP 3.94, HBA 8, HBD 1, PSA 89.39, QED 0.31
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@@H](CO)C(=O)OC
InChIKey: UHOKSUGCIDKRQZ-CKNFYHOISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.47, ALogP 2.89, HBA 4, HBD 2, PSA 65.56, QED 0.83
Compound (SMILES): C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XOSUZIPWVSJZRF-HAXDFEGKSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.93, ALogP 1.8, HBA 11, HBD 4, PSA 157.64, QED 0.2
Compound (SMILES): NC(=S)c1cccc(-c2ccnc3[nH]ccc23)c1
InChIKey: NNPTYKMENPZYFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 2.86, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2ccccc2n1CCCCC(F)F)C(N)=O
InChIKey: PAJGWFYOVIUGOB-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.45, ALogP 3.71, HBA 3, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1
InChIKey: JKRKINMOUTUBKN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.36, ALogP 3.46, HBA 5, HBD 3, PSA 78.94, QED 0.66
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIKey: DOIDLBGKYGDVFZ-MFKMUULPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 324.31, ALogP 2.72, HBA 3, HBD 1, PSA 59.37, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: LZNBXNBFNXAUIN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 4.66, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YMDWNIMJUOKVJZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.39, ALogP 0.62, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): O=CN(O)C[C@@H](CCCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: BTZOUHZSWKLMGS-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.51, ALogP 3.24, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KAOFRGOIKKCOFS-VEPNZUSMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 615.71, ALogP 6.37, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): C=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: BWOPXVFTRTWQET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.27, ALogP 1.57, HBA 5, HBD 2, PSA 116.07, QED 0.81
Compound (SMILES): Cc1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1
InChIKey: OKQDPMGCLHUEAH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 3.37, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VTIJEAPPGWUNFO-DHGBTQKMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 698.83, ALogP -4.66, HBA 11, HBD 13, PSA 352.42, QED 0.03
Compound (SMILES): Cc1cn(-c2ccc3nc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)sc3c2)cn1
InChIKey: IGJQJDLMIWHBOB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 480.66, ALogP 4.49, HBA 8, HBD 3, PSA 83.87, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
InChIKey: BNFJYJSFDIKYLC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 451.5, ALogP 3.79, HBA 8, HBD 1, PSA 91.68, QED 0.46
Compound (SMILES): CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IRXNPAHLAWGXHK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 372.52, ALogP 3.22, HBA 6, HBD 3, PSA 66.05, QED 0.64
Compound (SMILES): c1cncc(-c2nc(N3CCOc4ccccc4C3)c3ccccc3n2)c1
InChIKey: IEHJLRNJUMTXCT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.41, ALogP 4.09, HBA 5, HBD 0, PSA 51.14, QED 0.54
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3CC(F)C(F)C3)c3cc(CO)ccc23)c1
InChIKey: OIQDYYRJSCOVRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.49, ALogP 4.52, HBA 3, HBD 2, PSA 51.18, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1sc(C#N)c(Cc3ccccc3)c1COC2
InChIKey: JGKOYBJMDMVWOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.39, ALogP 3.13, HBA 6, HBD 0, PSA 63.73, QED 0.73
Compound (SMILES): O=c1cc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1
InChIKey: ISWPHFACVYDGBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.75, ALogP 1.04, HBA 4, HBD 2, PSA 72.2, QED 0.87
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1C
InChIKey: PUYYKYHFODSMQI-STZFKDTASA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.61, ALogP 4.92, HBA 7, HBD 1, PSA 84.66, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc(NC2=Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)N2)c1
InChIKey: LFYBZBXUCNISLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 3B reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template primer incubated for 1 hr followed by the addition of (DIG)-dUTP and biotin-labeled dNTPs by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 457.81, ALogP 6.23, HBA 3, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccco3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DHZOBOGXXHYSPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.64, ALogP 5.33, HBA 9, HBD 2, PSA 99.94, QED 0.29
Compound (SMILES): O=C(CCCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: ANEGWBSRMWKRAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.93, ALogP 4.8, HBA 8, HBD 4, PSA 116.99, QED 0.17
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1
InChIKey: XLYJDADVPNRGRF-JOCHJYFZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.5, ALogP 2.29, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1
InChIKey: IWWPAOICJQXCQO-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): CN1CCN(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: RNQYAHXSPSWXBW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.59, ALogP 5.01, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: MIMRQUUGDOYHSE-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 14.68 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.6, ALogP 4.63, HBA 7, HBD 3, PSA 104.21, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCC(O)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: FYZCKSCCNYTWCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 550.06, ALogP 3.75, HBA 10, HBD 1, PSA 91.49, QED 0.39
Compound (SMILES): O=C(c1ccccc1OCc1ccccc1)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: WXIQCPHXIIJDAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 5.56, HBA 6, HBD 0, PSA 56.59, QED 0.3
Compound (SMILES): CCNC(=O)c1cccc(C(O)(c2ccccc2)c2nc3ccc(Cl)cc3n2C)c1
InChIKey: FBHLLFHULGJEOS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.91, ALogP 4.26, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: RCVWTVJPZKSNOF-CCLHPLFOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.46, ALogP 7.09, HBA 5, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: CIPXZOFSMMGDKC-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.63, ALogP 4.75, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(C2CCC2(F)F)CC1
InChIKey: BCRXPDWDUISGGL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.38, ALogP 0.16, HBA 8, HBD 1, PSA 104.42, QED 0.67
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: JRRYVYSSEFLHNX-OECBGXFDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1696.98
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cnn(C)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: GJBCBKZUJOQANO-GWAIUBNMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.36, ALogP -2.43, HBA 8, HBD 4, PSA 133.91, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: ANTGHRDDUCUSPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.36, ALogP 6.47, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIKey: WLAYNHGQTJYEPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@H]3c3ccccc3)nc2n1
InChIKey: KLYBAVPNMLYUOI-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.48, ALogP 3.42, HBA 7, HBD 0, PSA 81.21, QED 0.44
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC#Cc2ccc(F)cc2)CC1
InChIKey: NVOLYBMYFVKTGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.83, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(=O)O.CNC(=N)NCCC[C@H](N)C(=O)OC
InChIKey: GMSVNRCBXPEBLM-RGMNGODLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 202.26, ALogP -0.99, HBA 4, HBD 4, PSA 100.23, QED 0.2
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: RQPVXDHMQMNAII-JNRWAQIZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Binding affinity to His-tagged HIF-1alpha (1 to 350 residues) (unknown origin) PAS B domain expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 738.95, ALogP 1.78, HBA 8, HBD 8, PSA 194.83, QED 0.17
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: CWDLQOFZQQFHQD-VTZWOUEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 627.74, ALogP 4.71, HBA 9, HBD 0, PSA 125.51, QED 0.25
Compound (SMILES): O=S(=O)(NCCCCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: GVZXHUNENCDPEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.59, ALogP 5.38, HBA 4, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCS(=O)(=O)C3)c[nH]c12
InChIKey: OOBVTLGHCIKTBE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.46, ALogP 3.23, HBA 3, HBD 2, PSA 93.02, QED 0.74
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1cnn2C(C)C
InChIKey: IGRUIXGIDUANQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.36, ALogP 4.26, HBA 4, HBD 2, PSA 79.78, QED 0.6
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3NCCc3ccc(OC)c(OC)c3)c2c1
InChIKey: VLSBTRWIJHQETQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 513.6, ALogP 5.31, HBA 9, HBD 1, PSA 91.39, QED 0.24
Compound (SMILES): Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)n1
InChIKey: QTGKTWMSCVUXHK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.41, ALogP 5.25, HBA 3, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCC(C(F)(F)F)CC3)cn2)n1
InChIKey: MSNSCGNXGXDJOJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.32, ALogP 1.68, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: YFLVCJWCLMDJDD-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
InChIKey: RDJVGIGMQKDCAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 79910 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.35, ALogP 1.77, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIKey: PIGRPYJKDMGAKD-WIIYFNMSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.63, ALogP 4.51, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C\OC5C=C(C)C(=O)O5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BFAXXUFSSXQXSH-FJXPUEKCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.82, ALogP 7.73, HBA 6, HBD 0, PSA 78.9, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AXTPHWZDHKLOFP-MPDAJRFKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1657.9
Compound (SMILES): COc1ccc(-n2c(CCCO)nnc2SC)cc1
InChIKey: FTJYTVHQHDWYMZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.37, ALogP 1.92, HBA 6, HBD 1, PSA 60.17, QED 0.82
Compound (SMILES): COC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RXYSJDXUCZUPLZ-IBHWKQIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.57, ALogP 1.94, HBA 8, HBD 3, PSA 121.22, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc(OC)c1O
InChIKey: LTZWEUOCRYYXRT-UDWIEESQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of avian influenza A virus neuraminidase using fluorescent substrate preincubated for 10 mins followed by substrate addition and incubated for 30 mins by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 394.43, ALogP -0.3, HBA 8, HBD 3, PSA 121.72, QED 0.24
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIKey: FDCJBNUENMJJOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 1, PSA 60.05, QED 0.39
Compound (SMILES): CC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N
InChIKey: DEVFACJKXJGZLA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human p300 CH1 domain (330 to 420 residues) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy competition assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 577.68, ALogP 6.33, HBA 7, HBD 4, PSA 149.21, QED 0.17
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn2ncc(Cl)c2nc1-c1cccc(F)c1
InChIKey: MMRHUPCFYDTCCA-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human SU-DHL6 cells
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 423.84, ALogP 3.19, HBA 9, HBD 3, PSA 143.83, QED 0.45
Compound (SMILES): CCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1O
InChIKey: XXLWXXVAQJSWMK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 393.44, ALogP 4.43, HBA 5, HBD 2, PSA 88.76, QED 0.55
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1.O=C(O)C(F)(F)F
InChIKey: OZHPNWFCIFHUNV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 444.44, ALogP 1.59, HBA 6, HBD 3, PSA 131.25, QED 0.59
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: XMUAOGNMQICAAN-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.29, ALogP 2.95, HBA 8, HBD 2, PSA 118.64, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)CSC1(C)C
InChIKey: HIKICQCDBCLYAI-MQINJGFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2420.83
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCc4ccccc43)c2C)n1
InChIKey: XKXUDEBVSNRZLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.39, ALogP 1.99, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC2(COC2)[C@H]1F
InChIKey: CAOIKBMZGWUTGW-PKOBYXMFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using Biotin-XSEVNLDAEFRHDSGC as substrate incubated for 3.5 hrs by fluorescence method
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.38, ALogP 2.01, HBA 7, HBD 2, PSA 122.62, QED 0.79
Compound (SMILES): COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: CFBTYAWRRUTEAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 567.05, ALogP 5.38, HBA 7, HBD 1, PSA 72.64, QED 0.43
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: XYKICRBHOLYQGR-HCCBAUPYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.1, ALogP 5.07, HBA 8, HBD 3, PSA 96.09, QED 0.27