lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncncc1C(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JUFHLXVYWRRXEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.21, ALogP 3.05, HBA 5, HBD 1, PSA 70.48, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: LEHMCUISVQRMJS-YQQHATCJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): O=C1CSC(c2ccc(F)cc2)N1c1ccc2oc(=O)ccc2c1
InChIKey: ZHOBXFDNJYCWOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.36, ALogP 3.71, HBA 4, HBD 0, PSA 50.52, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCNC(=S)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1
InChIKey: CXIPSDQXZKUWHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 984.96, ALogP 10.07, HBA 12, HBD 4, PSA 164.48, QED 0.04
Compound (SMILES): C/C=C1/CN2CC[C@H]1C(=O)c1[nH]c3ccccc3c1C2.O=S(=O)(O)O
InChIKey: OYAHZPFDAWYQQF-OHWJKWLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from MOR (unknown origin)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.34, ALogP 3.13, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIKey: JMFPLVBGZRSEKE-UCFCWBNQSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 573.44, ALogP 5.38, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1-n1cnc2nc(Nc3cccc(F)c3)sc2c1=O
InChIKey: ZZZUGRQFGZKTIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.84, ALogP 4.69, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CCCCOc1ccc(Cl)c(OCCCC)c1/N=N/c1c(O)ccc2ccccc12
InChIKey: YRTAQPMKDDPITG-CYYJNZCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.94, ALogP 7.97, HBA 5, HBD 1, PSA 63.41, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)O/N=C2\C=C(N[C@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)C(=O)c3ccccc32)cc1
InChIKey: BGENKZUAUKIBFH-PPOKAXLKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.63, ALogP 6.78, HBA 7, HBD 2, PSA 113.93, QED 0.19
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4)c3c2)cc1OC
InChIKey: UMRKNOFXTQQCQP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCC(F)(F)F)n2)cn1
InChIKey: UHPJJAZNFIBQPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.33, ALogP 3.13, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1
InChIKey: JGIRDOXQOOELNF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.34, ALogP 3.64, HBA 5, HBD 0, PSA 61.44, QED 0.54
Compound (SMILES): CN(c1nc(-c2cnn(C)c2)nc2cnccc12)C1(C)CC1
InChIKey: GCOUHGKJZAQFFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 294.36, ALogP 2.41, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(C)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: VKFPTSUCHKRPEL-HHHXNRCGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.6, ALogP 7.17, HBA 3, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)Nc4cc(C)on4)n3)cc2)cc1
InChIKey: WKSJGNUFSGDPBL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.43, ALogP 2.54, HBA 9, HBD 2, PSA 137.06, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XSAPAZNBFKOYEV-GMQUEFJLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 3714.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccn2)cc1
InChIKey: HDVAHCPNCUOURG-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.59, ALogP 3.14, HBA 5, HBD 3, PSA 117.26, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MPXIMVUZZUPAJS-UPTOPQPMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 692.41, ALogP -2.2, HBA 20, HBD 7, PSA 329.65, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CC[C@@H]3O)cc1
InChIKey: CBAMANYQGALFBH-ALMGMPQLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 695.88, ALogP 5.14, HBA 8, HBD 4, PSA 154.5, QED 0.19
Compound (SMILES): COCCOCOC[C@]1(C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)CO1
InChIKey: PEQIEWZQJZGSDW-PJUNNCNDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 824.03, ALogP 2.2, HBA 11, HBD 4, PSA 186.16, QED 0.06
Compound (SMILES): C[C@H]([C@H](O)c1ccccc1)[C@H]1c2ccccc2-c2cncn21
InChIKey: BVKRYNQGMDTGRG-AGRHKRQWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 <= 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 290.37, ALogP 3.82, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZXXITXXQAAKWCL-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1c[nH]nn1
InChIKey: ARLUKNRNWYNZQU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.52, ALogP 3.51, HBA 7, HBD 2, PSA 114.27, QED 0.35
Compound (SMILES): C[C@@](Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F
InChIKey: PYEVQSJFZMQBQW-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 363.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.89, QED 0.73
Compound (SMILES): COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: WEPAKBVXIDUBTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 655.8, ALogP 6.25, HBA 10, HBD 5, PSA 149.97, QED 0.05
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SXYDUPCCSOBLBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 residues) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)C1
InChIKey: STCBITIZMNQJLU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.5, ALogP 4.02, HBA 4, HBD 3, PSA 94.3, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCNCC1
InChIKey: UAZLBXGZGDVAHO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 236000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 267.33, ALogP 1.79, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: AHRUBNOSAWZOFY-IAERKFLBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 469.55, ALogP 3.11, HBA 8, HBD 1, PSA 122.95, QED 0.35
Compound (SMILES): Cc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: JGHRNYHNWWKGEX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.4, ALogP 2.04, HBA 5, HBD 1, PSA 84.42, QED 0.83
Compound (SMILES): Clc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1Cl
InChIKey: VHQQOVCBTKFBTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.3, ALogP 4.61, HBA 4, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: XGFOYIPSRZDPRA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 458.5, ALogP 3.89, HBA 7, HBD 2, PSA 114.19, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1F
InChIKey: KXZQHYKIZVZGSO-ZXCHFASESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.48, ALogP 4.23, HBA 5, HBD 3, PSA 90.79, QED 0.39
Compound (SMILES): OB1Oc2ccc3ccc(O)cc3c2C=C1c1ccc(O)c(O)c1
InChIKey: VHTYCMNEEXWDTC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) after 48 hrs by thioflavin T-based fluorescence method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.11
Compound (SMILES): Cc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: PJFNXRNYUONERJ-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 preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.42, ALogP 3.2, HBA 7, HBD 1, PSA 94.82, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nccc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: PDEOFJKNCBPJSR-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 2.87, HBA 8, HBD 1, PSA 106.17, QED 0.68
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: PJVZYGZSOPQNCU-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP25 Activity: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 μM. Final substrate (Ub-Rh110: Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.57, ALogP 3.33, HBA 7, HBD 3, PSA 96.17, QED 0.53
Compound (SMILES): COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1Cl
InChIKey: GGHHCCPCINLFFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.87, ALogP 6.44, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc(F)ccc3c2=O)cc1
InChIKey: XVKJOPXXXYXNMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Ellman's spectrophotometric method
Measurement: Ki = 60.79 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.33, ALogP 0.16, HBA 6, HBD 2, PSA 132.09, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(C(F)(F)F)c2)(Cc2ccnc(C(F)(F)F)c2)c2ccccc21
InChIKey: UJHMMKCUHVQFBZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 512.45, ALogP 6.83, HBA 3, HBD 0, PSA 42.85, QED 0.28
Compound (SMILES): C#CCN(C)Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: UNLGUYJWTWLABD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.49, ALogP 3.47, HBA 4, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: WDESWIZGLNHPPJ-BRSBMCIASA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.98, ALogP 4.82, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): C=CC(=O)N(CC(=O)OC)c1nc(-c2ccccc2)cs1
InChIKey: OQCZFZUPBPEXER-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
InChIKey: OXZULOXQIGTSNZ-USQWWDFWSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6527 nM (pChEMBL 5.179999828338623)
Descriptors: MW 533.74, ALogP 5.32, HBA 5, HBD 2, PSA 72.88, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: GCYWRQQBDWFWAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2774 nM (pChEMBL 5.559999942779541)
Descriptors: MW 380.43, ALogP -0.19, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cnc(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)cn1
InChIKey: OFPQWONUEIBKMT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.44, ALogP 3.27, HBA 7, HBD 0, PSA 83.52, QED 0.51
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1O[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: UWOLKSMVLJGQTA-QRTMHTFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 445.59, ALogP 4.44, HBA 7, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOCC5)cc4)no3)n2)cc1
InChIKey: HAFHNTJKCXCNQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 533.65, ALogP 4.5, HBA 9, HBD 2, PSA 133.23, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C1=NN(c2ccc(F)cc2)C(=O)CC1
InChIKey: CORNRPUMDIAZQC-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 324.36, ALogP 4.03, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIKey: CKMPOAFHGMTZND-SANMLTNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.03, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: ORZYKCQQEMYYRM-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.49, ALogP 2.74, HBA 8, HBD 3, PSA 122.31, QED 0.53
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIKey: KGZBQSSWOPHRBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.51, ALogP 1.93, HBA 8, HBD 1, PSA 105.9, QED 0.66
Compound (SMILES): CC(NC(=O)C(F)(F)F)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: CHULCTKIKFMDOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at N-terminal Gal4 fused human PPARalpha LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.45, ALogP 5.85, HBA 6, HBD 1, PSA 86.48, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(Cl)cc(-c2cnc3cnccn23)c1
InChIKey: VNBCHEAYTLHULV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 520.94, ALogP 7.55, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)c2)ncc1-c1cnn(C)c1
InChIKey: USTCXSWOJWMVSV-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 26.33 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl
InChIKey: WSKHMYHTHLVWKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 23.42 nM (pChEMBL 7.630000114440918)
Descriptors: MW 454.96, ALogP 4.47, HBA 7, HBD 2, PSA 113.35, QED 0.34
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cccc(Cl)c4)cn3)CC2)n1
InChIKey: ZVHHPOZOQRKGAS-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1
InChIKey: WTVLGGHLKBJBRE-WUXMJOGZSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 1879 nM (pChEMBL 5.730000019073486)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 2, PSA 66.09, QED 0.8
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3cccnc3)c2)ncn1
InChIKey: RAQWCZLLUMZTJG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 1.84, HBA 6, HBD 2, PSA 103.02, QED 0.67
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: WPVBGDGDUFYIDJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 471.55, ALogP 5.83, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CO3)cc1
InChIKey: UXRZSRNCKJGZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.37, ALogP 1.49, HBA 6, HBD 2, PSA 88.61, QED 0.86
Compound (SMILES): NCCCc1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: PWJSKTQJUATASZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.79, HBA 4, HBD 2, PSA 72.52, QED 0.42
Compound (SMILES): O=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12
InChIKey: YUUZNBBYSFHHNS-XCLFUZPHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.88, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.75
Compound (SMILES): CCc1c(-c2cccnc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: XPJYGWNDUAKYRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 265.28, ALogP 1.52, HBA 5, HBD 1, PSA 86.84, QED 0.76
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIKey: DVKKWYNYQONHCO-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 738.11, ALogP 4.11, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): OCc1ccc2c(c1C#Cc1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(O)ccc1-2
InChIKey: OGYJQJIHZIAYCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.56, ALogP 5.76, HBA 5, HBD 5, PSA 101.15, QED 0.19
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(-c5ccccc5C(N)=O)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IKPNLJROQBJGSO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 659.63, ALogP 3.09, HBA 11, HBD 3, PSA 188.49, QED 0.2
Compound (SMILES): CCN1CCN(CCCn2c(O)nc3c(N)ncnc32)CC1
InChIKey: SJYYYIFHJMHBMF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 305.39, ALogP 0.14, HBA 8, HBD 2, PSA 96.33, QED 0.81
Compound (SMILES): CCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: CSBNDZJKLATWNO-HAVVHWLPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3, HBA 4, HBD 3, PSA 90.79, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(Cl)c2)no1
InChIKey: WISGPKRTSVGXJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.85, ALogP 4.73, HBA 7, HBD 3, PSA 130.85, QED 0.43
Compound (SMILES): Cc1ccc(OCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIKey: HEULIPWIILPKDI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 495.65, ALogP 3.92, HBA 9, HBD 1, PSA 98.06, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: FJBLNVDVWOPSTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.46, ALogP 5.3, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Cc1c(C2=CCNCC2)c2ccccc2n1S(=O)(=O)c1cc2ccccc2cn1
InChIKey: FWPHYUUPRUSTIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.51, ALogP 4.11, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): Oc1ccccc1CCOc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GHZJNUBTRVOPJP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 1.48, HBA 8, HBD 1, PSA 80.18, QED 0.8
Compound (SMILES): COc1ccccc1C1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: XNKSDYBDUSFGDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1
InChIKey: ZQKSHPHXMJGTMW-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 396.92, ALogP 4.83, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: UQXCYMNHCHPLAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.39, ALogP 3.68, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): Oc1cc(-c2ncc(-c3ccccc3)o2)cc(Br)c1O
InChIKey: ACCCPUJKTVCJPD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.15, ALogP 4.18, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: KXPQBEBSQZTYQK-KQKYSZBRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2401.76
Compound (SMILES): O=C1NCC[C@]1(O)C(=O)NCc1cc(F)cc(Cl)c1
InChIKey: KCFAYZQVFPIICJ-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.69, ALogP 0.35, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)c(F)c(F)c4)C3=O)ccc2N1
InChIKey: AJIOJGRRRWENCI-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.39, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5CCC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: XZBYXXDYCMUFTP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.57, ALogP 4.5, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIKey: OXHNKYLIDCPENS-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.95, ALogP 7.86, HBA 3, HBD 1, PSA 54.6, QED 0.21
Compound (SMILES): CCOCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIKey: RQMXPKMWBYGAFT-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) self-aggregation by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 427.57, ALogP 2.75, HBA 6, HBD 2, PSA 73.49, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccc(F)cc2)n1
InChIKey: WIYFPDFVLSYIRV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.5, ALogP 5.55, HBA 7, HBD 3, PSA 122.64, QED 0.29
Compound (SMILES): CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIKey: YWJXGSTUQDCHQU-VUSNKYKASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 615.09, ALogP 5.58, HBA 9, HBD 3, PSA 153.02, QED 0.24
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BAYXXWOZZGZJHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.59, ALogP 6.88, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): Cl.Cl.Fc1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: WBRYUHAVKPFLSQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 312.43, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)CCc2ccccc2)c1Oc1ccccc1OC
InChIKey: SJLWOODWIUZKOV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 537.6, ALogP 3.74, HBA 10, HBD 1, PSA 134.65, QED 0.25
Compound (SMILES): CSCC[C@@H]1NC(=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](CCCCN)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: ONAVFCXIOQLXBB-GMDJACEESA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2927.62
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]ncc34)c2)CCCCC1
InChIKey: XTPDWIQXUDMFRI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.41, ALogP 3.79, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
InChIKey: MHJKYBXJQUFCAY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.34, ALogP 1.67, HBA 7, HBD 4, PSA 127.26, QED 0.5