lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: MHLPOBYDCKBGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIKey: MEZRLGNWKWWNDN-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5 Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 545.53, ALogP 4.27, HBA 8, HBD 1, PSA 102.87, QED 0.34
Compound (SMILES): CC1CCCN1C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ZLHQJSCFYQWURR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCC3CC3)cc2)CC1
InChIKey: DZMRNXPCROYLAN-QUCCMNQESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.51, ALogP 1.49, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: RLWWOMJTHJATDJ-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: FJVAKATVCRTSIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): COc1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: DUXXPNFUIIISDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.43, ALogP 4.06, HBA 6, HBD 1, PSA 97.14, QED 0.53
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)Nc2ccccc2)c1
InChIKey: BVOXDXZZJKIBOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN(CC)CC)nc2N1C1CCCC1
InChIKey: ZANSQRVTKCXEOP-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 535.69, ALogP 3.96, HBA 8, HBD 1, PSA 94.14, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)cc1
InChIKey: BLPFRQZLLDKZGB-LNLFQRSKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.62, ALogP 0.71, HBA 6, HBD 3, PSA 124.84, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1
InChIKey: AYYRUOOCJNTWHJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 317.42, ALogP 2.25, HBA 7, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: ANWDRCQFPAPMOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 695.6, ALogP 5.78, HBA 11, HBD 2, PSA 117.63, QED 0.2
Compound (SMILES): CCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: OURSUJYXZLSVCS-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.58, ALogP 4.28, HBA 7, HBD 1, PSA 113.6, QED 0.5
Compound (SMILES): Cl.N[C@@H](Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-RGMNGODLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Streptomyces antibioticus
UniProt: P07524
Assay: Competitive inhibition of Streptomyces antibioticus tyrosinase using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnc4ccccc4c3)nc2c1F
InChIKey: XVSAYCZYXKSJPA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.51, ALogP 3.97, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): Br.CCOC(=O)C(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1
InChIKey: HAVHQXBGNATEQB-PNAHYYPNSA-O
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.41, ALogP 2.29, HBA 6, HBD 1, PSA 114.78, QED 0.16
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIKey: OAUJODNVYVGTTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 368.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HKIYWRXVYTYEKH-YOJGJEAISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 10953 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1443.79
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2cnn(C)c2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: VAVOBSWDWRZLCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.53, ALogP 3.32, HBA 8, HBD 2, PSA 123.38, QED 0.4
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: XDYWYBAEEPSNKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 282.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.96, ALogP 5.45, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC2CC2C1
InChIKey: XNVNCPXVLMBXTM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.45, ALogP 1.5, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: LZDVZSHIAKMDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 400.44, ALogP 3.79, HBA 6, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCCCC2)nc2[nH]nnc12
InChIKey: OQUCVRALXFPCJC-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.44, ALogP 2.21, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: USBVMOMJIVREQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 597.74, ALogP 3.1, HBA 10, HBD 0, PSA 131.14, QED 0.11
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIKey: OHKLFPWLLRWNCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.36, ALogP 4.03, HBA 6, HBD 1, PSA 107.5, QED 0.52
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: LORVKFYVSXATKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.6, ALogP 4.69, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIKey: HSOTYQZJTDPBLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.89, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): CN1CC[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-FIBZFJQZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 555.66, ALogP 4.18, HBA 9, HBD 1, PSA 133.87, QED 0.37
Compound (SMILES): O=C(Nc1c2c(nn1-c1cnccn1)CSC2)c1cccc2ccccc12
InChIKey: OFZGCAMFVYIIHV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.44, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1ccnc2ccccc12
InChIKey: SONHRDHLRXQTMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CC1(C)OB(C(NC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: UCWICSYWXORFBE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 531.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(Br)cc2)o1
InChIKey: JYZCRNIGLZNAOG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)cc1
InChIKey: JFUXPGQWZJKTFP-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 550.68, ALogP 4.49, HBA 6, HBD 2, PSA 109.08, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)nn2)cc1
InChIKey: QXJGOWRBPVYBBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 4, HBA 7, HBD 1, PSA 90.01, QED 0.66
Compound (SMILES): c1ccc(CCN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: XPDFZHJPWNNJMY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 306.45, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: QQRCUPKKZCTUFI-VIFPVBQESA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 1.68, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Oc1cc(Cl)c(O)c(COCc2cc(O)cc(Cl)c2O)c1
InChIKey: ZIBBPWPOJZWZHD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.15, ALogP 3.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)o1
InChIKey: KNQUAPDLFVCQQV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): COc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccccc1
InChIKey: DBXYHCNRRFTCMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.51, ALogP 5.39, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCC3=O)ncc1C(F)(F)F
InChIKey: XJIYFCAXVVTTLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 62.29 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.36, ALogP 2.96, HBA 7, HBD 3, PSA 102.16, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: BBNXJBPRZUDEKU-HXZVWRCQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 1945.33
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LSNLEQVVAXRTBM-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H]3C[C@@H](O)CN3CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ACUOSRXKTFDQLE-IOWSJCHKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.25, ALogP 4.93, HBA 6, HBD 1, PSA 59.49, QED 0.33
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc(OC)cc1
InChIKey: YOGVBKSFNWNKCR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.62, ALogP 2.38, HBA 10, HBD 3, PSA 164.62, QED 0.21
Compound (SMILES): C[C@](O)(Cn1nnc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZYYMQPZPYVJYSP-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.23, ALogP 3.47, HBA 6, HBD 2, PSA 103.83, QED 0.61
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3ccc(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: JRFLHGZMCGAKAI-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.47, ALogP 2.56, HBA 7, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: GOBBFKKESQACLC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.48, ALogP 5.84, HBA 5, HBD 2, PSA 96.55, QED 0.22
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCc2ccccc2)cn1
InChIKey: WJPWNJAOQGIXRE-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccncc1
InChIKey: YIGNUOGUWGQQHV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 534.58, ALogP 2.63, HBA 10, HBD 3, PSA 168.28, QED 0.25
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: ILKWBAFOIJQVMU-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.57, ALogP 2.7, HBA 10, HBD 1, PSA 102.24, QED 0.5
Compound (SMILES): Cl.NC[C@@H]1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: WFQYKRDTVNDJCX-LMOVPXPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.92, ALogP 4.68, HBA 4, HBD 1, PSA 47.08, QED 0.55
Compound (SMILES): Cn1ncc2c(NCC(C)(C)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ROUJTYPDSVTVLN-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.44, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GRYNGENODKHHMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.05, ALogP 2.68, HBA 4, HBD 2, PSA 132.82, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccccc3)c12
InChIKey: SKMQCQNNINVDGF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.38, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)CCc2ccccc21
InChIKey: FPPNGOCBEIBIFH-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)cnc1-c1ccnc2ccccc12
InChIKey: BTSHTWLKOSYTEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 478.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-MRFVOJSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): O=C1NC(NCc2ccncc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MVRRAWJPZXNFMK-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): S=C(NCc1cccnc1)SCc1ccccc1
InChIKey: LJRDAKHXFPYHQD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 274.41, ALogP 3.39, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIKey: LEUSDRGCPVXECX-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.66, ALogP 4.04, HBA 7, HBD 1, PSA 115.63, QED 0.4
Compound (SMILES): CC(C)C(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: SJFGTXAAKCLIOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4ccn(C)c4c3)c(=O)c2cc1OC
InChIKey: HLPBFQQCPIMBIY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 0, PSA 65.7, QED 0.47
Compound (SMILES): c1ccc(Oc2ccc3nc(N4CCNCC4)sc3c2)cc1
InChIKey: LHVJLPWSGHROAQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: VUEYEDWQMQWZEI-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.42, ALogP 2.28, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-ZKIDJSGLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6317 nM (pChEMBL 5.199999809265137)
Descriptors: MW 581.46
Compound (SMILES): CO[C@]1(c2cccc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: ZKKYEYMOMQIPLG-HXUWFJFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 2.86, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: HKRULHFXTVOAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 186.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): FC(F)c1nnc(-c2cnc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ALYHWRKMVMTOPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.28, ALogP 1.56, HBA 10, HBD 0, PSA 121.19, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: HQBHOAXUYZEMGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.54, ALogP 4.04, HBA 7, HBD 3, PSA 103.27, QED 0.22
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CCCNCC4)nc4ccccc4c32)c1
InChIKey: VECDLFJQNBIHFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 390.92, ALogP 4.69, HBA 4, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): COc1ccc(CCNCc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: KXHGBGABADQNLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): [O-][n+]1cccc(CCCOc2ccc(Cl)c3ccccc23)c1
InChIKey: DCALRTWROXSPQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.78, ALogP 4.14, HBA 2, HBD 0, PSA 36.17, QED 0.4
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=CN1
InChIKey: SKBGHQSWEJDARO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.79, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1F
InChIKey: NRHKUKQUEJSGMG-UUASQNMZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): O=C(NC1CCOCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: CUVHRQJIXRDVGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.51, ALogP 4.63, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)c(F)cn2)CC1
InChIKey: RECPIUPJQVYMIJ-DQEYMECFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human MCF7 cells assessed as suppression of arginine sDMA incubated for 3 days by target engagement assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 495.6, ALogP 2.28, HBA 6, HBD 2, PSA 89.01, QED 0.68
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2F)o1
InChIKey: OFWUEMFPJWDZOS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@H](c3cccc(CCCC(C)(C)O)c3)[C@H]2C)C[C@@H](O)C[C@@H]1O
InChIKey: VHARJLXKHHHWHM-LRCGIMOVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.63, ALogP 5.61, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CCCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XRZLMLZWCBJKMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: JSGSJYJTCKBGQP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.49, ALogP 4.45, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1O
InChIKey: OPGTXAUDXWCGFI-OEHZVWPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1730.47
Compound (SMILES): N#CN1Cc2cccc(Nc3ccc(C(F)(F)F)cc3)c2C1
InChIKey: PYYJLQOPDWLFDU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): C#CCN(C)CCCOc1cc(NC=O)c(Cl)cc1Cl
InChIKey: ZQNCCDKUEWZSNK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.2, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]2[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-VKUPHRHMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 1065.29
Compound (SMILES): COc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: WXKRNFUJJFYKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3738 nM (pChEMBL 5.429999828338623)
Descriptors: MW 231.29, ALogP 2.22, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: SSBXSUHBZWWIJQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to C-terminal 6His-tagged full length biotin-labeled NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 assessed as dissociation constant by BLI assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.44, ALogP 3.8, HBA 5, HBD 2, PSA 109.25, QED 0.52
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BRCMLIBRYAUSQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 648.91, ALogP 3.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: NNGCPQMNTNEUCA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC[N+](C)(C)CCCCOc1ccc2c(c1)CN(C(=O)c1ccc(O)c(Sc3ccc(C)c(C)c3)c1)C2.O=C([O-])C(F)(F)F
InChIKey: RVGPSIUXFQBOBS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.73, ALogP 6.57, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CCCN1CCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: RBRORTMADKIWQG-JHOUSYSJSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 601.79, ALogP 5.34, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Cc1cccc2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: SQLLKMQQXJYFBJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.45, ALogP 4.05, HBA 6, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): Oc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cnccn2)CC1
InChIKey: COIWBQIVVIJLCU-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.43, ALogP 3.99, HBA 6, HBD 1, PSA 61.72, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2nc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: DKOIMMDMDGJHMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.76, ALogP 6.66, HBA 6, HBD 0, PSA 56.22, QED 0.3
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)C4CCCCC4)CC3)ncnc12
InChIKey: GZRHGQJQBOFYLX-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 437.64, ALogP 3.08, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)NCc3cccnc3)cc21
InChIKey: PPCRHFHUQHNFIU-NVMNQCDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 369.45, ALogP 3.73, HBA 6, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: ATMDGTNULGWLGV-LPHOPBHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.56, ALogP 4.3, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC2c3ccccc3-c3ccccc32)cc1)NO
InChIKey: RDHSLZUUTQWAGA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal flag tagged human recombinant full length HDAC2 (1 to 488 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.64, ALogP 4.13, HBA 5, HBD 5, PSA 136.63, QED 0.13