lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(CO)=CC[C@H]12
InChIKey: DHYOCYHNDDERNY-QGPMSJSTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 316.35, ALogP 2.17, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-n3ncc4cnc(-c5ccccc5)cc43)cc2)CC1
InChIKey: TUXNIHLICMWFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.47, ALogP 3.84, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)nn2)cc1.Cl
InChIKey: DMDHYAFQBXOSDI-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.53, ALogP 2.95, HBA 8, HBD 2, PSA 131.97, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3O)nc2-c2ccccc2O)cc1
InChIKey: JAKOVQWEUXJTPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.43, ALogP 2.8, HBA 7, HBD 3, PSA 131.33, QED 0.46
Compound (SMILES): CCOC(=O)C1CC1c1ccc(OC)c(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(CC)CC4)[nH]2)c1
InChIKey: MFQKPONBGXPIKR-HXLGALSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 606.81, ALogP 5.96, HBA 7, HBD 2, PSA 113.62, QED 0.18
Compound (SMILES): COCCn1c(-c2ccc3onc(C)c3c2)nc2ccc(N3CCOCC3)cc21
InChIKey: PEZDCPIIUFFOAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.46, ALogP 3.64, HBA 7, HBD 0, PSA 65.55, QED 0.52
Compound (SMILES): CNS(=O)(=O)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: YCORPZLQSSPQMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.36, ALogP 1.81, HBA 8, HBD 4, PSA 144.98, QED 0.19
Compound (SMILES): Cc1cc(-c2cnn3ncccc23)c2cc[nH]c2n1
InChIKey: ZLPCBGQKMZEQMX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]c(C)c(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: BHMWKIPRPJDXFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 227.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.55, ALogP 6.67, HBA 8, HBD 2, PSA 111.25, QED 0.22
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: LJCPUBKBUYENCU-WGSLGHPRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 652.75, ALogP 7.04, HBA 10, HBD 1, PSA 85.37, QED 0.11
Compound (SMILES): O=C(O)c1cc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: XGAGOJIBSVZPAP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.71, ALogP 4.05, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): CS(=O)(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIKey: NLKLPUSPARKMNM-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 3.38, HBA 2, HBD 1, PSA 49.93, QED 0.79
Compound (SMILES): N#Cc1ccc(OCC(N)CCNS(=O)(=O)c2cccc(Cl)c2)cc1F
InChIKey: ZYOSYBDVUPEMCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.86, ALogP 2.43, HBA 5, HBD 2, PSA 105.21, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: LRDKNOOIIXFIOE-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.37, ALogP 6.08, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C(F)(F)F)cc34)cc2)cc1
InChIKey: KOQJZRRRDHXPJJ-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 576.66, ALogP 6.85, HBA 4, HBD 1, PSA 53.01, QED 0.3
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccccc4O)n3)S2)CC1
InChIKey: XCYWYHDCNMBRAE-YVLHZVERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.56, ALogP 3.42, HBA 7, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FCEDZVAVRKXWMU-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 2.07, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RADHIGWORNNIHO-NOJZKZRQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1395.64
Compound (SMILES): CC(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIKey: BYRBLSMXVKIFRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 255.36, ALogP 2.82, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: QAEVWGUESZMLMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.48, ALogP 5.8, HBA 6, HBD 1, PSA 82.81, QED 0.35
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1S(N)(=O)=O
InChIKey: FDQBHUHCMGHYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 2.27, HBA 7, HBD 1, PSA 142.22, QED 0.56
Compound (SMILES): O=c1[nH]cc(/C=C/c2ccccc2)c2nccn12
InChIKey: YXFGJTIDFJNCLS-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 237.26, ALogP 2.19, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: OIYOCHFKDFUMFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.27, ALogP 6.58, HBA 3, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1ccc(-n2nc(-c3ccco3)cc2N)cc1
InChIKey: FHAYIIJKMHVSRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.33, ALogP 3.84, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: YOJTXALVEYKHAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.84, ALogP 4.17, HBA 6, HBD 2, PSA 98.72, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIKey: IZOGWOAYXMEGKY-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 463.53, ALogP 3.55, HBA 4, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CCCCCn1cc(-c2cc(C)ccc2C)nc1N.Cl
InChIKey: HDJWHCNPRWEUKZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.38, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): C[C@@H]1CN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: GFBOAAZOOBKREO-OYRHEFFESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 534.68, ALogP 4.69, HBA 8, HBD 0, PSA 64.38, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC3=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O
InChIKey: UREONIRHHJQFMZ-WQTQUTKDSA-N
Target: CHRNA1/CHRNB1/CHRNG/CHRND (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Inhibition of rat (alpha1)2betagammadelta expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1725.99
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCc3cccc(O)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: MMYXBXIDZFOMBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV-1 His-tagged p66/p51 reverse transcriptase assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.04, ALogP 4.41, HBA 5, HBD 4, PSA 128.36, QED 0.28
Compound (SMILES): Cc1nc(CN(C)C2CCCc3cccnc32)c(C#N)c(N2CCN(C)CC2)n1
InChIKey: RKLDEVPLRSVCRG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.52, ALogP 2.31, HBA 7, HBD 0, PSA 72.18, QED 0.79
Compound (SMILES): Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
InChIKey: CENJSKAOFDSWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membrane measured after 60 mins
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 284.33, ALogP 3.34, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HEUWDHCWUWDRLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.61, ALogP 5.12, HBA 5, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cc2C)nc1NC1CCCC1
InChIKey: UKFZCTAXVZNUNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.44, ALogP 3.25, HBA 6, HBD 3, PSA 88.17, QED 0.74
Compound (SMILES): COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C/c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIKey: OQLQVZYNLHFGOD-ICCSCMJLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.93, ALogP 4.68, HBA 5, HBD 1, PSA 60.5, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(F)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: TWEYXTXBNKOJDM-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.68, ALogP 3.21, HBA 6, HBD 5, PSA 149.48, QED 0.22
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIKey: KDKBDYGQYOQREK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.98, ALogP 3.96, HBA 6, HBD 4, PSA 100.08, QED 0.45
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(Cl)cc3F)CC2)cc1
InChIKey: GBOWFMPWIDDQAH-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.97, ALogP 4.72, HBA 5, HBD 1, PSA 45.17, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIKey: XMTZXGINSRQIFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.54, ALogP 4.98, HBA 10, HBD 2, PSA 115.12, QED 0.33
Compound (SMILES): Fc1cccc(-c2cccc3[nH]c(-c4n[nH]cc4/C=C/c4cncc(CN5CCCC5)c4)nc23)c1
InChIKey: VZQFSRXTGQPRNG-MDZDMXLPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.55, ALogP 5.92, HBA 4, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncnc1
InChIKey: RPZDXPVDRAUNJR-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 0.46, HBA 5, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1Cl)c1ccc2ccccc2c1
InChIKey: SYXLHZUPFGBLKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.94, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIKey: PKYIMGFMRFVOMB-LDLOPFEMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 875.42, ALogP 8.87, HBA 12, HBD 1, PSA 132.26, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HCRGSLJOLUQEIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.59, ALogP 3.66, HBA 7, HBD 2, PSA 120.94, QED 0.42
Compound (SMILES): CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RXMHNAKZMGJANZ-DTTSCKGMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at Go2-q-coupled EBI2 (unknown origin) expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.66, ALogP 5.33, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)c1
InChIKey: HSNFCEGJSTTYOA-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.48, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: ZUKRTJPNWFLINI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.6, ALogP 5.88, HBA 6, HBD 2, PSA 79.8, QED 0.38
Compound (SMILES): O=C(O)c1ccc2nn3c(c2c1)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIKey: NQBLVFSQNANGBM-VBVRERCOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.44, ALogP 6, HBA 5, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCO)ccc12
InChIKey: DAFUFIAMPNMBOI-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 397.47, ALogP 2.4, HBA 6, HBD 3, PSA 91.93, QED 0.36
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccncc1
InChIKey: ASZFAPQMGXNKJW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 388.47, ALogP 5.17, HBA 3, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: OTAFFIDSURDNOT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.49, ALogP 3.44, HBA 6, HBD 2, PSA 78.59, QED 0.7
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)=CO[C@@H](OC)[C@H]23)cc1
InChIKey: ULVYQKPUAYJYAI-CYIHDNQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 679.79, ALogP 7.95, HBA 8, HBD 1, PSA 109.39, QED 0.11
Compound (SMILES): COc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: ICKKJFHKJPPEKS-NLJOTIRTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 660.53, ALogP 8.41, HBA 3, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccc(F)cc1)[C@@]21CSc2ccccc2C1=O
InChIKey: MGZYGWRUUPXCJN-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.6, ALogP 5.09, HBA 6, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(OC(F)(F)F)cc31)C(C#N)=C(N)N2
InChIKey: CRIZPUGEWGISQB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.33, ALogP 2, HBA 6, HBD 3, PSA 120.06, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: OMTUQTOBDLCHQK-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 601.77, ALogP 3.86, HBA 7, HBD 5, PSA 158.71, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)nc2N2CCCC(F)(F)CC2)ccn1
InChIKey: GQOPWRVNPBDYRC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 479.43, ALogP 3.02, HBA 6, HBD 2, PSA 118.28, QED 0.65
Compound (SMILES): NC(=O)c1ccc(-n2cnc3c(N)nc(NCCCc4ccccc4)nc32)cc1
InChIKey: JNNXWURUUUVNKZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o cells assessed as increase in forskolin induced transepithelial short circuit current by Ussing chamber assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.45, ALogP 2.54, HBA 7, HBD 3, PSA 124.74, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: OYAVTEFDXWVCCE-ISEHQYDZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 3555.11
Compound (SMILES): CCCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1
InChIKey: GKXJPLLNSGGOLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.28, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): O=S(=O)(Oc1cncc(Cl)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ARLXMPYYJPCKSF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.92, ALogP 4.01, HBA 7, HBD 2, PSA 105.95, QED 0.54
Compound (SMILES): COCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: SBARXSAOEFLDIP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.45, ALogP 4.62, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): c1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIKey: KONWFBIBXNRUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 267.38, ALogP 2.96, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccncc1
InChIKey: LTCOWBPEVMQVGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.4, ALogP 1.7, HBA 5, HBD 3, PSA 106.34, QED 0.63
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: KRPMQEGLUVNFKJ-HTIUQMMCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 665.77, ALogP 7.12, HBA 11, HBD 2, PSA 111.59, QED 0.12
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: LUSNWRGCSGDUFN-CCVNUDIWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 514.57, ALogP 3.77, HBA 9, HBD 4, PSA 151.55, QED 0.23
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1cccc(Cl)c1
InChIKey: PWQZNXGFRZYBDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.88, ALogP 3.68, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): CN(C)C/C=C/C(=O)N1CC[C@@H](C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)C1
InChIKey: UCMCKHRGJROEMO-KOXUSJRISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.65, ALogP 2.94, HBA 7, HBD 1, PSA 102.73, QED 0.39
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccccc4F)CC3)c(CN3CCN(Cc4ccccc4F)CC3)c2c(=O)[nH]1
InChIKey: WHYBLXOLASEUMC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human Trk-A using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): Cc1ccc(CNC(=O)C(CC(C)O)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: DDPFFCOBMMTWNP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 496.74, ALogP 5.94, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: RDOKVGWGKMHBMG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.48, ALogP 4.32, HBA 9, HBD 1, PSA 106.79, QED 0.3
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BQMSKLCEWBSPPY-IKVTXIKFSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: AITCXJSYWOZHHN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.46, ALogP 3.32, HBA 6, HBD 1, PSA 67.59, QED 0.75
Compound (SMILES): N#CCC(C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: RGIJZWRVCBSGJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 480.62, ALogP 5.68, HBA 7, HBD 3, PSA 107.24, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-n3c(CCCO)nnc3-c3ccc(F)cc3)ccn2)c1
InChIKey: CRMFEXOOQMAPDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 20 mins by HTRF assay
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.5, ALogP 4.26, HBA 7, HBD 3, PSA 104.96, QED 0.32
Compound (SMILES): CN1CCC2(CC1)NC(c1ccccc1)=NO2
InChIKey: FFKRITSZWAVNQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced current measured at holding potential of -90 mV by two electrode voltage-clamp assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 231.3, ALogP 1.39, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VDVANHDDYPSFCZ-AVYDOBKESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 3549.95
Compound (SMILES): CCOC(=O)c1cnccc1N1CCN(c2ccccc2OC)CC1
InChIKey: QLORXPYXPWPIGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.41, ALogP 2.59, HBA 6, HBD 0, PSA 54.9, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(C)c1OC
InChIKey: XAVIPIHNPPAYAJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.65, ALogP 3.88, HBA 7, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCC#N)cc32)c1C
InChIKey: PIPKBPQXMOCACO-HKWRFOASSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 433.56, ALogP 3.65, HBA 4, HBD 3, PSA 101.02, QED 0.53
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: LCDYQCMLIHCJPG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 5.15, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: BIVBYUZROXXUKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.84, ALogP 4.38, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
InChIKey: UDGYUQYFWANAHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc(O)c(O)c1
InChIKey: VOEFCBNEKOUUPE-WZUFQYTHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 287.7, ALogP 3.24, HBA 3, HBD 3, PSA 69.56, QED 0.56
Compound (SMILES): CS(=O)(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21
InChIKey: ZSBXISJADFDHQV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 424.49, ALogP 1.91, HBA 8, HBD 0, PSA 102.46, QED 0.5
Compound (SMILES): Cc1c(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cnn1C
InChIKey: WCUCMEYMHMWTGU-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCOC2
InChIKey: UBTQEBPQXRPBHS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.53, ALogP 4.59, HBA 5, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
InChIKey: POQLXWCVLHRHTL-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.56, ALogP 4.42, HBA 3, HBD 2, PSA 74.43, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: PZLSOYRIRVGRQW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.58, ALogP 6.74, HBA 5, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): Clc1cnc(NC2CNCCC2c2ccccc2)nc1-c1c[nH]c2ccccc12
InChIKey: NVZYIDRYPJCALC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.84, HBA 4, HBD 3, PSA 65.63, QED 0.46
Compound (SMILES): CCOc1ccc(-c2c[nH]c(C(=O)O)n2)cc1C#N
InChIKey: URFGKBZCUXRDGT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 257.25, ALogP 2.05, HBA 4, HBD 2, PSA 99, QED 0.87
Compound (SMILES): C=CCCCCCCCCN(CCCCCCCCC=C)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: OLQKMTQHBWMMKL-HMZBKAONSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 557.82, ALogP 9.86, HBA 4, HBD 1, PSA 49.77, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CWZJACZPSOWPBL-UYAOXDASSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.7, ALogP 6.65, HBA 8, HBD 2, PSA 89.28, QED 0.25
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1ccccc1Cl
InChIKey: PEJZXSQVOZSUPK-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: SKIDVPQWCHDEMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 570.65, ALogP 4.53, HBA 7, HBD 4, PSA 141.34, QED 0.2