lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@H](C(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIKey: FPVZNUAOWBQSIA-VZMUKZCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56819
Assay: Inhibition of BACE1 in Wistar rat neuronal cell suspension after 1 to 3 days by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.45, ALogP 2.41, HBA 8, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): O=C(c1c(F)ccc(F)c1F)n1nc(OCCN2CCCCC2)c2ccccc21
InChIKey: DFRKMFTYHPJZPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.4, ALogP 4.01, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: BRNKGSOZDWZJCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.57, ALogP 4.92, HBA 5, HBD 3, PSA 96.35, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)ccc4[nH]ncc24)C3)CC1
InChIKey: RMBLQIHNCWWEMI-IEBWSBKVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 535.1, ALogP 3.11, HBA 7, HBD 1, PSA 84.49, QED 0.5
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC(C)C)c2cc[nH]c2n1
InChIKey: YONINWBWIINNGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.43, ALogP 3.2, HBA 6, HBD 2, PSA 92.37, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QJIXYNMOHDVAEO-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1007.18
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(N(C)C)cc2)c1
InChIKey: KWSYJRGLWRXWDC-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.5, ALogP 4.29, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: QKPIJRIFEBBRFI-CYBMUJFWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 437.5, ALogP 5.74, HBA 6, HBD 2, PSA 84.34, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(CN4CCN(C)CC4)cc3)n[nH]c2c1
InChIKey: MKXRCUBYHISAAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583.66, ALogP 7.22, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3CC2)cc1
InChIKey: VPZFBIXVIJTFLM-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.41, ALogP 2.38, HBA 4, HBD 2, PSA 103.36, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1
InChIKey: AVLOXJCCPGBYDS-MUUNZHRXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YNXNUXFLKSIXEU-MKNQCDPJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2836.46
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: DGNJFKKZVYPDMV-IZKXYQSCSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 559.3, ALogP -3.67, HBA 14, HBD 6, PSA 238.03, QED 0.14
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4C5CC6CC4C(C2)C(C6)C5C3)CC1
InChIKey: IRFTZECKQTUTIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 371.53, ALogP 2.76, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: PXYUCOYELQYDLT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 409.36, ALogP 3.34, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3[N+](=O)[O-])nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KMQVNBWGRZRMBY-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.57, ALogP 1.59, HBA 9, HBD 3, PSA 167.3, QED 0.31
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1F)c1ncccc1C(F)(F)F
InChIKey: RSIQPRGGGCHWBJ-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.28, ALogP 3.08, HBA 4, HBD 0, PSA 59.92, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2OC)c(F)c1
InChIKey: PACKTXKYFBRFSO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.47, ALogP 3.37, HBA 8, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): Cc1c(N2CCC(c3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZQRBNMWTMYZOEI-JVHFYALYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 516.59, ALogP 4.34, HBA 6, HBD 1, PSA 73.26, QED 0.4
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(N[C@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIKey: WESTWZXOPNTZHP-LOSJGSFVSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.66, ALogP 4.15, HBA 8, HBD 4, PSA 112.81, QED 0.35
Compound (SMILES): NC(=O)c1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cc1
InChIKey: RQMUSVUSNVXXEL-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.42, ALogP 2.46, HBA 5, HBD 2, PSA 88.68, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1
InChIKey: CARXYLQDRCNFAO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1
InChIKey: CXUBGDMSHLTCPM-HKBQPEDESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 572.7, ALogP 5.04, HBA 5, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(CN1CCCC(CCc2ccccc2)C1)NC1CCN(Cc2ccccc2)C1
InChIKey: JMLPATPCDYFEAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 405.59, ALogP 3.72, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(CNc2cccc(C(=O)O)c2)cc1)c1ccc(F)cc1
InChIKey: PTLAWGVDICEXMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.43, ALogP 5.45, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
InChIKey: QXJQWHGSLPGQSL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 5.12, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2nc3c(nnn3-c3ccc(S(N)(=O)=O)cc3)c(N)c2C#N)cc1
InChIKey: HHZFVRJNLCPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.49, ALogP 1.65, HBA 9, HBD 2, PSA 156.81, QED 0.49
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
InChIKey: LDPMEAUNDPPERB-OQKWZONESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 587.64, ALogP 5.74, HBA 7, HBD 1, PSA 84.36, QED 0.27
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N4CCN(C)CC4)CC3)cc(C)c2n1
InChIKey: DVIKUFQKIFLRBK-FCEUIQTBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.69, ALogP 6.07, HBA 6, HBD 2, PSA 87.38, QED 0.36
Compound (SMILES): Cc1cc(Oc2nccn3cccc23)ccc1-c1c(C)ncc2nccn12
InChIKey: PKHJCJGDHMFRAL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 355.4, ALogP 4.45, HBA 6, HBD 0, PSA 56.72, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N[C@@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: YPETVRDSRIAFAE-AIADIJKESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Irreversible inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 396.44, ALogP 2.06, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N1CCOCC1
InChIKey: WTXBCTLTVKMIAA-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 489.62, ALogP 3.76, HBA 5, HBD 0, PSA 71.44, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: PPINXIAMCRBGKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 4.91, HBA 6, HBD 2, PSA 114.71, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: BVNJHVSNFKVWJU-HXIYIESASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2434.79
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: XBSWKXPWDFPGBG-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 after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.97, ALogP 4.62, HBA 6, HBD 2, PSA 96.85, QED 0.39
Compound (SMILES): COCc1ccc2c(c1C#Cc1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(O)ccc1-2
InChIKey: WDHUSHSLPTXJOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 526.59, ALogP 6.42, HBA 5, HBD 4, PSA 90.15, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XBTIXFLPHBTZBE-RNJUZYRNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1675.94
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1cccc(Br)c1
InChIKey: BGBRHBARMKGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 386.25, ALogP 4.25, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: GIAMIBQDBOVHFC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.56, ALogP 3.43, HBA 7, HBD 2, PSA 125.38, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: WQJJCYKNSAPEIG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.8, ALogP 5.25, HBA 5, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: XLRSYGHQIVRSSK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 540.45, ALogP 6.01, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)CN1CCOc2ccccc21
InChIKey: ATSFHBHVYUAGLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 472.51, ALogP 2.88, HBA 9, HBD 2, PSA 116.76, QED 0.46
Compound (SMILES): CC[C@H](COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)/C=C(C)/C=C(/C=C/C=C/C(=O)O)C(=O)O
InChIKey: ZYGNASYDERYKGT-RQUKOVBASA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.6, ALogP 5.81, HBA 4, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIKey: OZDBMQGKJNKZIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.47, ALogP 4.41, HBA 7, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: BXGAUYHGMXQOOQ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.38, ALogP 4.68, HBA 4, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3C)c2)c1
InChIKey: LLEZATCTDGWSJC-FQEVSTJZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.47, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cnc(Cl)cc1O)c1cc(Cl)sc1Cl
InChIKey: YKWXLFLVIXAJLM-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.64, ALogP 3.61, HBA 5, HBD 2, PSA 79.29, QED 0.82
Compound (SMILES): CCCOc1ccc(NC(=O)CCCNC(C)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: JJKIALUMVOGKAK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 428.53, ALogP 3.21, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccn2)cc1
InChIKey: LLQCJCGTYMDJOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.52, ALogP 4.29, HBA 7, HBD 0, PSA 82.79, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LAPRCBJIJVVPBG-BGZHPIMASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2569.94
Compound (SMILES): O=C(CNc1ccc2oc(=O)ccc2c1)N1CCN(c2ccccc2)CC1
InChIKey: AKCQVKULWVLHMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.42, ALogP 2.55, HBA 5, HBD 1, PSA 65.79, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2cc(F)ccc2c1=O
InChIKey: JEYZUBHIKQFHMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.56, ALogP 5.46, HBA 5, HBD 3, PSA 114, QED 0.29
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CC2)cc1
InChIKey: REAXEYVNKUGVRA-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 714.65, ALogP 2.94, HBA 8, HBD 4, PSA 179.38, QED 0.14
Compound (SMILES): c1cncc(-c2nc(N3CCc4c([nH]c5ccccc45)C3)c3ccccc3n2)c1
InChIKey: NFXDNLZXRXQIFM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.45, ALogP 4.74, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CC1CCN(CCCCCCOc2ccc(-c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: OCIIFWMPNQQCEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.53, ALogP 6.02, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): O=C1NC(=O)C(n2cnc3ccccc32)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: JLSSELZZLBCRFF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.48, ALogP 3.3, HBA 7, HBD 1, PSA 86.74, QED 0.41
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1
InChIKey: ADNXFCXKAMMQNI-FUHWJXTLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.42, ALogP 3.77, HBA 5, HBD 2, PSA 94.09, QED 0.73
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: VIQFEYGWWKNVAI-VBOKQCNOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 720.56, ALogP 0.92, HBA 19, HBD 5, PSA 257.96, QED 0.14
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: QDJHRSQQAFCBBG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.68, ALogP 4.24, HBA 4, HBD 0, PSA 12.96, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1ccoc1
InChIKey: MDRQWSHSHLNIKV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 37.42 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.32, ALogP 4.02, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: SDNMVMVANFPUFO-TYKWCNGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 426.67, ALogP 4.87, HBA 3, HBD 2, PSA 46.22, QED 0.65
Compound (SMILES): CNCc1ccc(N2CCCN(C)CC2)cc1
InChIKey: NOEOYDRQGMQWID-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 548000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 233.36, ALogP 1.55, HBA 3, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): N#Cc1cccc2c1nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1
InChIKey: NYLIFXBAWWAPRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.78, ALogP 4.21, HBA 5, HBD 0, PSA 67.39, QED 0.55
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cncc(C(=O)N3CC[C@@H](N)C3)c2)nc(C(F)(F)F)c1
InChIKey: PMDQRXNOYMORIZ-CURYUGHLSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.36, ALogP 1.92, HBA 6, HBD 2, PSA 107.36, QED 0.84
Compound (SMILES): CC1CCCCC12NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: SZZPNZMUSIGRPA-XQMXURKASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.7, ALogP 1.72, HBA 6, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: PGKYEQZIXWHHOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 577.6, ALogP 10.3, HBA 4, HBD 0, PSA 36.28, QED 0.18
Compound (SMILES): Nc1nccn2c(CCCCO)cnc12
InChIKey: NRURBKJYWZGQPT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.25, ALogP 0.63, HBA 5, HBD 2, PSA 76.44, QED 0.72
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)cc1
InChIKey: XHUIRRVBOMQPMG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.86, ALogP 5.83, HBA 5, HBD 2, PSA 100.99, QED 0.35
Compound (SMILES): CC(C)n1c(C2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIKey: UOUBCIJIWDLRGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.14, ALogP 4.52, HBA 5, HBD 1, PSA 72.99, QED 0.56
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1
InChIKey: CCSLRBFZPUXZPP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.5, ALogP 2.9, HBA 7, HBD 2, PSA 91.99, QED 0.67
Compound (SMILES): Cc1cc(N)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: PDSLZUCMHWHNQH-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 207.23, ALogP 1.38, HBA 4, HBD 2, PSA 72.55, QED 0.38
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1
InChIKey: UADTYZMGZVMEQD-KOMQPUFPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=S(=O)(Nc1nc(Cl)ncc1O)c1ccc(Cl)c(Cl)c1
InChIKey: FCDDNYSIVRKTCJ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 354.6, ALogP 2.94, HBA 5, HBD 2, PSA 92.18, QED 0.83
Compound (SMILES): CC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: KWOCVIVWJGXOCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 291.36, ALogP 3.44, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)N)cc3)c12
InChIKey: VXHUYSIKIIGPDX-CQSZACIVSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 894.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): CCNc1ncc(F)c(Nc2ccc(OC)c(Cl)c2)n1
InChIKey: KYSVKAAMGBEYRL-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.73, ALogP 3.45, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)C(=O)NO
InChIKey: OXEDVWOMLADZCW-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 346.39, ALogP 0.99, HBA 6, HBD 4, PSA 121.17, QED 0.44
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)cc1
InChIKey: GVIITDRUDBHQIH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FFIKXEFPABQZHN-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP -0.16, HBA 8, HBD 3, PSA 105.56, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N[C@H]3CCOC3)c(=O)c2=O)cc1
InChIKey: YKALSANCPMNODD-GVXSCFBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 6099 nM (pChEMBL 5.210000038146973)
Descriptors: MW 571.7, ALogP 2.22, HBA 9, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: PWHPXCVMNJBLEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.94, ALogP 7.62, HBA 5, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.Cl
InChIKey: USUHXXKCHSBMOS-XPSHAMGMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)F)n(C3CC3)c2n1
InChIKey: IZOMUMAVDOIBAY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 312.28, ALogP 3.03, HBA 6, HBD 0, PSA 80.28, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CCN(C(=O)c2ccc3oc(CN)cc(=O)c3c2)C1.Cl
InChIKey: QUFXTALEBRCBOS-RFVHGSKJSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.34, ALogP 0.89, HBA 6, HBD 1, PSA 102.84, QED 0.84
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: NMAOWMCEKUKANB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.94, ALogP 4.14, HBA 7, HBD 2, PSA 116.23, QED 0.46
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GOPOFEXWEGATBC-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.58, ALogP 3.52, HBA 7, HBD 2, PSA 101.35, QED 0.41
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@H]1CC[C@H](O)CC1
InChIKey: GLRJBPGOOHUNQE-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.37, ALogP 2.05, HBA 7, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)cc1
InChIKey: VUDDQKQSOKYPQR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.82, ALogP 2.77, HBA 4, HBD 1, PSA 70.08, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc1Cl
InChIKey: BVXHNZUSUMCBRD-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.93, ALogP 5.96, HBA 3, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Br)cc12
InChIKey: FVDNFHPDKWNUIF-VQHVLOKHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.38, ALogP 4.99, HBA 5, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-LRHZJYQRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1OCCCN(C)C(=O)c1ccccc1O
InChIKey: VGWBHKMGVLPTSK-PKNBQFBNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.43, ALogP 2.46, HBA 6, HBD 3, PSA 108.33, QED 0.26