lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3cnc(-c4cccc(F)c4)cc23)CC1
InChIKey: OACSQNNUFUFSOV-DUHPJZPXSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.66, ALogP 3.66, HBA 8, HBD 6, PSA 144.32, QED 0.23
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: AQKFQKJKRAJFTH-CTGOOGPZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney using Ala-p-NA as substrate
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.56, ALogP 3.85, HBA 4, HBD 4, PSA 129.72, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: QXZHBTKZNJXXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.34
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C=C(C(F)F)OC(N)=N2)c1
InChIKey: DSZGYBZHOVZDKX-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.38, ALogP 3.36, HBA 6, HBD 2, PSA 113.39, QED 0.79
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CN)C2)c1
InChIKey: IIIBTAZKWKWKNG-HFSRXPFLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.65, ALogP 3.33, HBA 6, HBD 4, PSA 125.12, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OZMVXMXDHRNIGU-YADAZJFLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 846.13, ALogP 1.18, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1CCC(O)C1)C1(c2ccc(F)cc2)CCCC1
InChIKey: GAWSNUHTGBEGOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 3.57, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): O=c1cccc(/N=N/c2cccc([N+](=O)[O-])c2)cc1O
InChIKey: FBZFSNORBOQDPM-CCEZHUSRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.23, ALogP 3.08, HBA 6, HBD 1, PSA 105.16, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(/C=C/c2ccc(Cl)cc2)cc1
InChIKey: KGINMEMYQNAMNY-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 40980 nM (pChEMBL 4.389999866485596)
Descriptors: MW 302.76, ALogP 4.06, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCCBr)cc1O
InChIKey: VCLCRQGMMDDIFP-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.4, ALogP 6.24, HBA 4, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)n3n2)cc1
InChIKey: LJUSASFZIKUZHU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.63, ALogP 2.31, HBA 8, HBD 0, PSA 104.95, QED 0.39
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C)cc2)cc1)C(C)C
InChIKey: VFBCVEYOCNQRFL-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 910.2
Compound (SMILES): C[C@H](Oc1cccc(F)c1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: SVHZKSXQYWAFAL-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.39, ALogP 4.31, HBA 6, HBD 1, PSA 101.04, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cn1c(C)csc1=O
InChIKey: LZQBCQGAWWTXTO-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 400.46, ALogP 2.2, HBA 8, HBD 1, PSA 95.22, QED 0.64
Compound (SMILES): COc1cc(C(=O)NC2=CCN(C)C=C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: LBXYVUXGPFEVSI-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.61, ALogP 3.42, HBA 8, HBD 2, PSA 102.93, QED 0.62
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C)CC1
InChIKey: OGSBFBXJSCWWMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccccc3)n2)n[nH]1
InChIKey: CPVWZVNGLWUDCJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to DNA-tagged human partial length TrkA expressed in mammalian expression system by qPCR method
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.51, ALogP 3.15, HBA 7, HBD 2, PSA 72.97, QED 0.66
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: KFSLUEOPXMDSRM-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 556.12, ALogP 6.44, HBA 6, HBD 2, PSA 71.09, QED 0.3
Compound (SMILES): CC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LDIXQWIEGSUIMD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant MIF (unknown origin) tautomerase activity using dopachrome methyl ester as substrate measured for 2 to 20 secs by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.23, ALogP 2, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1
InChIKey: DAFVMWVFXRJGCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.48, ALogP 1.05, HBA 6, HBD 0, PSA 108.9, QED 0.73
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccc(Br)cc1
InChIKey: GYXWFMAMKNVUDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.27, ALogP 2.39, HBA 6, HBD 2, PSA 77.44, QED 0.74
Compound (SMILES): COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIKey: VHSHRGVSEXNTQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.65, ALogP 3.02, HBA 7, HBD 0, PSA 106.84, QED 0.5
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3cc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)ccc3C2)C1
InChIKey: LZUAUGPQFDOXFT-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 945.59, ALogP 9.07, HBA 10, HBD 2, PSA 125.12, QED 0.11
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V654A mutant (unknown origin) by FRET based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc(OC3CCCC3)ccc12
InChIKey: IPYOGQIIHKCBIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1
InChIKey: FLJOFQUXYAWOPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 479.52, ALogP 3.89, HBA 9, HBD 2, PSA 116.08, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cc(O)ccc1O
InChIKey: MCTJKUGHWYLSIZ-JJUHCDQJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 147.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.38, ALogP 2.36, HBA 5, HBD 4, PSA 93.95, QED 0.35
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCN(CCN)CC1
InChIKey: HBQOJJRCAHBRHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 489.65, ALogP 1.06, HBA 8, HBD 3, PSA 109.91, QED 0.32
Compound (SMILES): COc1ccc(/C=N/C2=NN3C(=O)CSC3S2)cc1
InChIKey: UFDDQASCKDJJRO-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.37, ALogP 1.99, HBA 6, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1
InChIKey: OZRZLGATTCRJPM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.75, ALogP 5.56, HBA 9, HBD 1, PSA 107.06, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/S/C(=N/N=C2/C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O
InChIKey: CBVMNYANZZJBKC-NWMXHQQLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.49, ALogP 3.55, HBA 7, HBD 3, PSA 123.46, QED 0.38
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=NN1CCOCC1
InChIKey: YDKFHSUJADCXMR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.15, ALogP 1.28, HBA 4, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
InChIKey: NWZUZBYLXNQLIF-QGZVFWFLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 536.05, ALogP 1.86, HBA 7, HBD 2, PSA 120.41, QED 0.49
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1
InChIKey: KOLTWFNXRNPPPE-SFHVURJKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.42, ALogP 3.43, HBA 7, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): CC1=Cc2ccc3c(c2C(=O)C1=O)CCOC3
InChIKey: BFHJCLLBOGDISF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 1.93, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: FNIOZLJCIUGPPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 2.96, HBA 6, HBD 1, PSA 82.91, QED 0.47
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC2
InChIKey: BKSVZHDDIIUZBB-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.44, ALogP 4.16, HBA 5, HBD 2, PSA 67.24, QED 0.49
Compound (SMILES): CC[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)ncc1F
InChIKey: PTEMFRWPKVIHPU-JSGCOSHPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.87, ALogP 4.36, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): OC1CN(CCCCCc2ccccc2)CCc2ccccc21
InChIKey: AGIZAQISLCMBNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(C(=O)Nc5ccccc5N)ccc34)n2)cn1
InChIKey: SWBSCQKYSQIXSV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.52, ALogP 3.11, HBA 9, HBD 2, PSA 129.95, QED 0.34
Compound (SMILES): O=C(N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: TYQVLGJXZHUWNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 432.44, ALogP 3.3, HBA 8, HBD 0, PSA 87.94, QED 0.61
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(C4CC4)c3)c2cc1C
InChIKey: HKNZFNKXOORLGB-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 378.5, ALogP 4.13, HBA 4, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccoc2)c(N2CCCCCC2)nc1N
InChIKey: XTKNHHMMUHAGKV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.39, ALogP 1.32, HBA 7, HBD 4, PSA 147.15, QED 0.49
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OC1CCC1
InChIKey: KNJBXNHYOIJODP-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.38, ALogP 5.55, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: GDICZDBXVAHLCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.46, ALogP 3.88, HBA 3, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3
InChIKey: HNIHYZBFBQHXAH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 409.44, ALogP 5.24, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)N4CCN(c5ccccn5)CC4)n3n2)cc1
InChIKey: ZHARYGLSAINZPL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 498.59, ALogP 1.71, HBA 9, HBD 0, PSA 117.84, QED 0.41
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: TZUGIFAYWNNSAO-XPOGPMDLSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 1, PSA 54.56, QED 0.39
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NCCN3S(C)(=O)=O
InChIKey: IPKXOUYZNYYALY-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.49, ALogP 3.03, HBA 5, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): CC(C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@H]4CC[C@H](O)CC4)ccc31)C2
InChIKey: UNSFWPUQRXYWKE-ZFFIFNTCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 600.75, ALogP 5.14, HBA 9, HBD 3, PSA 125.52, QED 0.24
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N[C@H](C)c3ccccn3)c12
InChIKey: UJQGMCKJOYFQAO-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.47, ALogP 4.96, HBA 7, HBD 2, PSA 101.75, QED 0.42
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccccc3)nn2CC2CC2)C1
InChIKey: LWKDJDPKVIGEDI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.39, ALogP 2.86, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: LNUMMPBBRBTMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 529.67, ALogP 5.12, HBA 9, HBD 1, PSA 87.89, QED 0.35
Compound (SMILES): CC(C)c1ccccc1NC(=O)NCCc1ccc2c(n1)NCCC2
InChIKey: MWRKNZBEMQTWLS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.46, ALogP 3.93, HBA 3, HBD 3, PSA 66.05, QED 0.77
Compound (SMILES): CC(=O)CC[C@@H]1C[C@@]2(OC1(C)C)C(=O)CC[C@@]2(C)O
InChIKey: MMZXTZGDEAMISW-KCPJHIHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 268.35, ALogP 2.02, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1
InChIKey: SXEMJKUSCXBGRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.53, ALogP 3.77, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4onc(C)c4cc3C[C@@H](O)[C@@H]12
InChIKey: QKSVRCHIROPOES-RARDXLECSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.42, ALogP 3.29, HBA 5, HBD 1, PSA 72.56, QED 0.8
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)O)c(C)n2)cc1C#N
InChIKey: KCYRYPNJROIOKL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 271.28, ALogP 2.15, HBA 5, HBD 1, PSA 88.14, QED 0.92
Compound (SMILES): c1cncc(Nc2noc3cccc(OCc4nc5ccccc5o4)c23)c1
InChIKey: LMWYDGKICIVJKL-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 4.69, HBA 7, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(C)(=O)=O)C2)n1
InChIKey: YRYDWMNUGPRPIX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)/C=C/CN(C)C)cc2)n1
InChIKey: KSJZGAARSPDRCW-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: SSDFKDQMESPDGT-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 632.8, ALogP 6.58, HBA 6, HBD 2, PSA 98.82, QED 0.1
Compound (SMILES): CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CCl)ccc21
InChIKey: IPJDHSYCSQAODE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 expressed in HEK293 cells by by CDNB-GSH conjugation assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.86, ALogP 4.84, HBA 7, HBD 0, PSA 88.13, QED 0.31
Compound (SMILES): CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIKey: NIYBCVRMZHPXIV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to DNA-tagged human partial length TrkA expressed in mammalian expression system by qPCR method
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.57, ALogP 4.65, HBA 7, HBD 2, PSA 72.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)NC(=O)[C@@H](Cc1cccnc1)N(Cc1ccc(C(=O)O)cc1)C2=O
InChIKey: XRYGRSKGVCWFDF-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.45, ALogP 2.99, HBA 5, HBD 2, PSA 108.83, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc1
InChIKey: DFXMUCXTPMAPCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 406.51, ALogP 4.06, HBA 4, HBD 1, PSA 68.17, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VBZUNXPGQXENER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.87, ALogP 4.13, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): COc1cccc(CCNC(=O)CC2c3ccccc3-c3cncn32)c1
InChIKey: AKOWXTHGWKXKTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 347.42, ALogP 3.21, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: FKUUALLGVGNGPG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.64, ALogP 2.92, HBA 7, HBD 3, PSA 137.93, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Nc1c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc1N2
InChIKey: ZOGPSUWDADVTNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 601.57, ALogP 5.84, HBA 8, HBD 4, PSA 139.91, QED 0.18
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GKKRLFJMMPLCNI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 298.36, ALogP 2.78, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CCC[C@@H]2C(N)=O)cc1
InChIKey: LAPKJYPFSPADNV-JBRSBNLGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.99, HBA 5, HBD 1, PSA 105.3, QED 0.59
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)nc1
InChIKey: KALNGVGZRIWAOP-KVWIHSIESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 762.71, ALogP 2.02, HBA 12, HBD 6, PSA 179.16, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): Cc1ccc(C)n1CCCn1ccnc1
InChIKey: RVTJEACYMMLUDZ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 203.29, ALogP 2.39, HBA 3, HBD 0, PSA 22.75, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1
InChIKey: KYYKGSDLXXKQCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.53, ALogP 5.38, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc3nccnc3c2)cc1OC
InChIKey: DQAFXNGHFGJPFB-FNORWQNLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux measured after 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.37, ALogP 3.55, HBA 6, HBD 0, PSA 70.54, QED 0.5
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: GZZZBNXTINNFPK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 544.74, ALogP 6.35, HBA 7, HBD 1, PSA 63, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: RBPROIIKBTZEKD-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 4.08, HBA 6, HBD 3, PSA 92.71, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: VNUYSUSGHSAXEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.51, ALogP 2.96, HBA 4, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZSHSEWWPKNLRHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 590.72, ALogP 6.12, HBA 7, HBD 2, PSA 94.48, QED 0.18
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC)CC3)c1
InChIKey: FZEADHFCJHPVBY-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 580.66, ALogP 4.57, HBA 9, HBD 1, PSA 119.53, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ncn(C4CCCCC4)c3n2)CC1
InChIKey: KHPLNOKXJGFVAI-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440, ALogP 5.41, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: KPKZSVZTSHVFPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 497.53, ALogP 4.02, HBA 9, HBD 3, PSA 123.88, QED 0.32
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: SLJQRKRRWNEMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCN(CCO)CC1
InChIKey: SJXMYBSNYGXPAD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 504.7, ALogP 2.35, HBA 8, HBD 3, PSA 87.05, QED 0.27
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: WPCGECBGZJGQIQ-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 300.81, ALogP 4.32, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: OSNWMFBOJOHUOA-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.41, ALogP 3.9, HBA 3, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): S=C1COC(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: QLCRDAJUIZJJGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.79, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2ccccc21
InChIKey: AWIHYDJNJUXLBA-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4001.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.47, ALogP 1.57, HBA 6, HBD 2, PSA 121.93, QED 0.72
Compound (SMILES): C=C1C[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]32C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
InChIKey: KLBQENYQBDKIGM-HLPFSFFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 2.65, HBA 9, HBD 2, PSA 144.27, QED 0.34
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)N(C)C)CC2)n1
InChIKey: IULGWAQCLKWPNY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccccc4F)C3)c(N)c2c1C
InChIKey: AGDKDKDZTMAOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.43, ALogP 3.27, HBA 5, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: CZQXXVREHYMCRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.5, ALogP 3.46, HBA 7, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1
InChIKey: VMXUBYJLPFGVSV-KLGSMFRYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 738.9, ALogP 3.88, HBA 9, HBD 3, PSA 169.44, QED 0.38
Compound (SMILES): Fc1ccc(CN2CCNCC2)cc1
InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 194.25, ALogP 1.23, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1ccncc1
InChIKey: YOFKGHWSZHDQNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 609.54, ALogP 5.23, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VSYSSFSZPYQFCD-YYUWZDJZSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Inhibition of Bacillus licheniformis subtilisin A by green-fluorescent BODIPY FL dye based fluorescence assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 526.8, ALogP 8.44, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: FRLHVSYQUWWEIJ-IEBWSBKVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C.Cl.Cl
InChIKey: RLHINWIUZQEOIU-HBALPVFWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in human MT2 cells after 4 days by luciferase reporter gene assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 920.12, ALogP 5.88, HBA 14, HBD 5, PSA 238.84, QED 0.04
Compound (SMILES): N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1
InChIKey: AYUYFFUONBJEAY-ZWKOTPCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.3, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.61