lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: NUMDANVMMRMHHS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: FADSDPNPNCFOBJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 352.39, ALogP 2.16, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1
InChIKey: YNOAURUBJUTHDB-HMAPJEAMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.5, ALogP 3.56, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1c[nH]cn1
InChIKey: CVMJXJSABDYOPX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.28, ALogP 1.72, HBA 3, HBD 1, PSA 61.35, QED 0.78
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4[nH]c(=O)oc34)[C@@H](C)CC[C@]12C
InChIKey: LQIJEZPZTNFSMI-YVUMSICPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.48, ALogP 5.17, HBA 3, HBD 2, PSA 66.23, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nnnc2C(N)=N1
InChIKey: NXQAJOXTJCKILO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.37, ALogP 0.97, HBA 9, HBD 2, PSA 147.76, QED 0.68
Compound (SMILES): CCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: ZXWCVIPMPJIAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 444.54, ALogP 2.97, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: CIBYNSHRIWRSKF-XJEPUKKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 547.7, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.28
Compound (SMILES): OCc1csc(-c2ccnc3[nH]ccc23)n1
InChIKey: DEQVBJXGQZCGGU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 231.28, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Nc1nc(-c2ccsc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: JTCJPWQFWRCCFL-RBNOTYSOSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 515.53, ALogP -2.55, HBA 15, HBD 6, PSA 238.03, QED 0.18
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=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: GBYWTFMZYQYRIY-BFVDTXDESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 2900.55
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: XREPJMDICXWHAN-YFDWJFFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 548.6, ALogP 5.76, HBA 8, HBD 3, PSA 126.58, QED 0.15
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: UAWQZOLBOBCZJT-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 605.65, ALogP 2.41, HBA 10, HBD 2, PSA 144.39, QED 0.29
Compound (SMILES): COC(=O)Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: WPODWEIKVASINF-QZDAVUPASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.93, ALogP 1.89, HBA 8, HBD 3, PSA 105.45, QED 0.61
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1
InChIKey: QPEFRFPSZFTISD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 468.57, ALogP 5.04, HBA 8, HBD 3, PSA 105.57, QED 0.31
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](OC)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: LTUJTWUNXSABMP-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.55, ALogP 1.95, HBA 9, HBD 2, PSA 149.78, QED 0.38
Compound (SMILES): CC(C)(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WCGSCRMHCHWSOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.94, ALogP 2.32, HBA 6, HBD 3, PSA 94.3, QED 0.67
Compound (SMILES): CC(C)c1sc(CCNCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: KPXVJPDEUPQWKI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 30855 nM (pChEMBL 4.510000228881836)
Descriptors: MW 452.56, ALogP 3.94, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: AKGAFPAMSJSPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.62, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.4
Compound (SMILES): CCn1cc2ccc(NC(=O)COc3ccccc3C)cc2n1
InChIKey: ZAIYJGQQIMSRAE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM in human HEK293S cells harbouring TCF/LEF luciferase reporter gene assessed as activation wnt signalling pathway incubated for 10 mins followed by wnt-3A addition further incubated for 1 hr by steady-glo luciferase assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 309.37, ALogP 3.38, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: XNXVLLZYFKJWLJ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.45, ALogP 1.74, HBA 7, HBD 2, PSA 117, QED 0.58
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1
InChIKey: LUKALPSJJUGGGR-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.34, ALogP 1, HBA 7, HBD 3, PSA 140.31, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: MDXPQQJSGHVAGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 696.75, ALogP 5.78, HBA 9, HBD 2, PSA 108.5, QED 0.19
Compound (SMILES): Cc1c(N2CCN(Cc3ccoc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FYOPPYJNYZQQDC-SANMLTNESA-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 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 585.6, ALogP 4.14, HBA 8, HBD 1, PSA 89.64, QED 0.31
Compound (SMILES): Cc1nc2nc(C(C)C)[nH]c2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc(-c3nnc(C(F)(F)C(F)(F)C(=O)O)[nH]3)cc2)cc1
InChIKey: ZJYAXUISSVXYQC-HTLVZCCDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a preincubated for 15 mins followed by Boc-Glu (OBzl) -Ala-Arg-AMC and measured after 30 mins by fluorescence method
Measurement: IC50 < 0.13 nM (pChEMBL 9.88599967956543)
Descriptors: MW 763.8, ALogP 6.08, HBA 8, HBD 6, PSA 204.66, QED 0.08
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4cccnc4)nc3)c(O)c(F)c2Br)Sc2ncccc21
InChIKey: MDJWYZBBERVUPN-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.41, ALogP 5.39, HBA 9, HBD 2, PSA 110.12, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: NSCGKWUGFVGHKI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.48, ALogP 1.18, HBA 7, HBD 1, PSA 106.4, QED 0.78
Compound (SMILES): Cc1c(-c2cncc(C(F)(F)F)c2)ccc2c1CCNC2=O
InChIKey: YMUWRMUGELKLJJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.29, ALogP 3.36, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIKey: OZSRCOCMYFXYJX-ZOWNYOTGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.35, ALogP 2.69, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)Nc1ccccc1
InChIKey: QTXTZIYOAAVQHV-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 672.67, ALogP 4.55, HBA 8, HBD 5, PSA 196.74, QED 0.04
Compound (SMILES): Cn1cc(C2C3CC4CC(C3)CC2C4)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: UARIXUNDPOKGDV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.56, ALogP 3.94, HBA 4, HBD 1, PSA 68.17, QED 0.83
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: IVKMHAXTGHCVDQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.51, ALogP 1.78, HBA 7, HBD 4, PSA 138.68, QED 0.3
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)cc4)c12)CCC3
InChIKey: JFICCQQMUAVUID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 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 467.45, ALogP 4.57, HBA 6, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: BJXUTRJLJCYKQP-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.59, ALogP 5.59, HBA 7, HBD 3, PSA 117.35, QED 0.24
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCC(F)(F)F)CCC(F)(F)F)cc(N3CCCCC3)c2)c1
InChIKey: DVZXNZIZLMLECD-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 750.83, ALogP 7.26, HBA 6, HBD 3, PSA 94.14, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(C)ccn2)cc1
InChIKey: CGECKOKRIYSZQM-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.63, ALogP 1.2, HBA 6, HBD 4, PSA 146.36, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](OC)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: JNLHGOPYFNDPSI-VTEPQGCUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.71, ALogP 5.17, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1cc(OCc2ccc(OCc3ccccc3)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HTIMKOFDQIDTNJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)N1CCCC1
InChIKey: HTLXYBUCLBSMJZ-XGAFWQRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.53, ALogP 3.8, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: YEQXOBGWIMEEIY-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 = 2138.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): NCc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: UKQUTKATMQCYJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 1.41, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): CC(C)=CCN1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@@H]1CCO
InChIKey: WYUSGFQSHRDJFZ-NRFANRHFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to SUMO-fused/His-tagged PDK1 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.55, ALogP 2.32, HBA 6, HBD 1, PSA 53.64, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: HBPHIUXKEUWKLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-CIWUYKSXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccc(F)cc1
InChIKey: IZYQCOHYIQKZGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.39, ALogP 5.01, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): CN(C)C1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOCC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: VUGKIGUAKGUINI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.61, ALogP 1.64, HBA 9, HBD 1, PSA 135, QED 0.55
Compound (SMILES): Cc1nn(CCOCCOCCNC(=O)CS(=O)(=O)O)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: FFJGNEKKLALODM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in CHOK1 cells incubated for 10 mins by HTRF assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 573.72, ALogP 2.47, HBA 9, HBD 2, PSA 135.88, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=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)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RJMIQDLEWQXCTO-DSMWKOSCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1A receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1514.06
Compound (SMILES): O=C(NCc1ncccc1Cl)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: HPSYEFUOISGMSS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 409.88, ALogP 2.53, HBA 6, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): O=C(c1cc2cccnc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: LXZRZJUUHTZVBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: RFACOAONXJHTPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.61, ALogP 3.12, HBA 6, HBD 1, PSA 95.75, QED 0.67
Compound (SMILES): CCCCCCCCNn1nnc2ccccc21
InChIKey: DVHHRZCSNYWWFV-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.36, ALogP 3.34, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN4CCOCC4)cc3)c(C)c2c1
InChIKey: UPGIHICOGVAEBN-ONEGZZNKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 539.6, ALogP 3.55, HBA 9, HBD 3, PSA 144.3, QED 0.28
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c(OC)c1
InChIKey: YWEBCQWTOPUQHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.38, ALogP 2.15, HBA 8, HBD 1, PSA 96.67, QED 0.6
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1
InChIKey: RUPJYXSXSNJTQC-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.78, ALogP 2, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): CCCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NOSFXJFDKDGZMI-MHZLTWQESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 521.73, ALogP 6.16, HBA 5, HBD 3, PSA 84.22, QED 0.24
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: YHCWCQBZLUXPNO-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 620.65, ALogP 4.42, HBA 8, HBD 1, PSA 100.29, QED 0.29
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2Cl)cc1
InChIKey: MCISKISQGWXSJM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 363.83, ALogP 2.83, HBA 4, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCCN5CCC(c6ccc(-c7cc(C(=O)O)cc8cc(-c9ccc(C(F)(F)F)cc9)ccc78)cc6)CC5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: FMXSYRBHGUMFBA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14R stably expressed in CHO cells assessed as dissociation constant by Cheng-prusoff equation analysis
Measurement: Kd = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1214.31
Compound (SMILES): CCN(CCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: KJFWAUYYLYYICE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.4, ALogP 3.5, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): C[C@@H](Nc1c(-c2nc3cc(C(F)(F)F)c(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1cocn1
InChIKey: FGKBTJYIPUBPBL-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 V555M mutant using FL-peptide substrate measured after 45 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 254.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 528.5, ALogP 3.82, HBA 9, HBD 3, PSA 129.89, QED 0.31
Compound (SMILES): CCC(C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1
InChIKey: SALVNLDAWIOZGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.4, ALogP 2.42, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(N)c3)n2)c(C(N)=O)n1
InChIKey: JXYVKKPKONBGOZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full-length IRAK4 in human THP1-XBlue cells assessed as decrease in NF-kappaB level preincubated for 1 hr followed by stimulation with LPS for 4 to 5 hrs measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.34, ALogP 0.81, HBA 7, HBD 3, PSA 141.81, QED 0.64
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: JNUZADQZHYFJGW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged human recombinant JAK2 (809 to 1153 residues) expressed in insect cells
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 599.66, ALogP 3.25, HBA 9, HBD 3, PSA 132.55, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1
InChIKey: QDNXHZHAIKBYFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 304.35, ALogP 3.06, HBA 5, HBD 1, PSA 63.31, QED 0.81
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3Cl)c2=O)c1
InChIKey: JIVRGQWBJMJMTP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): O[C@@H]1c2cnccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: XCOKPJHZRJIEMN-IPELMVKDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: QLHGJAKMFFAJBU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.58, ALogP 3.38, HBA 8, HBD 5, PSA 150.13, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2ccc3c(c[nH]c3c2)C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NDLQMKWTTDSADN-LYXINOJLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.06
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIKey: FTNKZJXFXBQARB-SUHUHFCYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.86, ALogP 4.01, HBA 7, HBD 1, PSA 97.04, QED 0.66
Compound (SMILES): CC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: YRKKHOVWVALOSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.43, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCSSCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GJNQPCWPXQPEOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 681.97, ALogP 8.72, HBA 8, HBD 2, PSA 81.07, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: DGKPSIOJHHBXOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 647.69, ALogP 7.5, HBA 7, HBD 1, PSA 89.99, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)NCC(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: LYRHNEPHUFDDFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.91, ALogP 3.84, HBA 4, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCN4C(=O)c5ccccc5C4=O)ccc3OC[C@H]21
InChIKey: UPNHRBCDSZJKGL-ISKFKSNPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.54, ALogP 3.69, HBA 6, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: JHVLFNOUWLJGFP-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.55, ALogP 4.22, HBA 9, HBD 1, PSA 116.06, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1OC(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: MAGYJMQWYFTTQK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.51, ALogP 3.88, HBA 6, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: NIMVSIFRQCVXMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 184.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.51, ALogP 1.88, HBA 9, HBD 4, PSA 164.46, QED 0.41
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(O)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: VUEJUOUQJKHUSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.57, ALogP 4.67, HBA 9, HBD 4, PSA 165.45, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: RQVPXHJNTDXPBJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.96, ALogP 5.05, HBA 5, HBD 1, PSA 45.98, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VJCZEZXWUPGIIH-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 626.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(C)=O)cc3OCCO)nc2N1C1CCCC1
InChIKey: MAULBJVKJOGNGD-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 131.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.54, ALogP 3.3, HBA 8, HBD 2, PSA 107.89, QED 0.59
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: HBRPUCMYDQNVOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 298.32, ALogP 2.96, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c2c(=O)[nH]1
InChIKey: NCEMLZMBZDJVMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.43, ALogP 2.3, HBA 5, HBD 5, PSA 153.96, QED 0.32
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: JVBMOBYCRCNLDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)c1
InChIKey: QITWJESFLCUKMK-KZALGFBESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 519.57, ALogP 5.63, HBA 9, HBD 1, PSA 120.36, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(OCCn2ccnc2)c1
InChIKey: UYJCKUDQQJLXIS-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in Escherichia coli membranes co-expressing NADPH-P450 reductase assessed as reduction in ethoxyresorufin O-de-ethylation preincubated for 3 mins followed by NADPH addition and measured after 10 mins by fluorometric method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.42, ALogP 4.2, HBA 5, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): Cc1ccccc1Cc1c(C2CC2)[nH]c2nc(N)nn2c1=O
InChIKey: ZOGSCXVWJLKQJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.35, ALogP 1.78, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: VXQKNIKPZQKQEY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 623.3, ALogP 6.26, HBA 4, HBD 2, PSA 102.83, QED 0.26
Compound (SMILES): O=C(CN1C(=O)NC2(C1=O)c1ccccc1-c1ccccc12)Nc1ccc(Cl)cc1
InChIKey: JYPZLNQHXYQEMI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using sodium dl-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.85, ALogP 3.75, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CNC(=O)N1CCCC(CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)C1
InChIKey: HEYPOORFOFYNED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Allosteric agonist activity at human mGlu3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP production after 30 mins by cAMP reagent-based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.59, ALogP 4.31, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COCc1cccc(C(=O)O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIKey: DQIDFIKYNHPXIK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.45, ALogP 2.52, HBA 6, HBD 5, PSA 163.19, QED 0.29
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=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)NC1=O
InChIKey: SLUAALOARGSYSW-VFZHCUGZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 2827.45
Compound (SMILES): C#CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: QPPDZAQVRNMGGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.32, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.63