lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(CCO)COC12C=CC(=O)C=C2
InChIKey: GWWSDNTYMAZZOF-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.25, ALogP -0.14, HBA 4, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): CN(C)c1nc2ccc(-c3nc(Nc4ccc(C(F)(F)F)cc4)nc(N4CCOCC4)n3)cc2s1
InChIKey: MXZSUKVAPNZIMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.54, ALogP 4.81, HBA 9, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2cccc(Cl)c21
InChIKey: LRNRPLFSBRYMGJ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.14, ALogP 3.99, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1
InChIKey: UTJCZTUJQZPFNJ-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.45, ALogP 1.97, HBA 7, HBD 3, PSA 148.69, QED 0.62
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)NCCc1ccccc1
InChIKey: ZFCKNRKTYFTRRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 388.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.38, ALogP 2.56, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BHBAKAMXKOEGOS-NYYWCZLTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 374.36, ALogP 5.48, HBA 4, HBD 1, PSA 47.29, QED 0.62
Compound (SMILES): [2H]C([2H])(NC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccccc12)c1c(SC)cc(C)[nH]c1=O
InChIKey: BSTSCQAGPZORCN-BGXSWWFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 481.66, ALogP 5.36, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3cccc(Cl)c3)C2=O)cc1
InChIKey: GISSJMDURPYDIZ-DEDYPNTBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 463.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccc(C(=O)O)o5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: RGEBLHUNLRLQNV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 603.08, ALogP 3.89, HBA 10, HBD 3, PSA 152.64, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: KKUGFMZPFWRTNV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 575.04, ALogP 6.78, HBA 5, HBD 2, PSA 83.14, QED 0.25
Compound (SMILES): COc1cccc(-c2cnc3sc(N4CCC(C)(N)CC4)nn23)c1F
InChIKey: LVINCYZMDDHNBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): CC(O)CNC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: UHIWVXBEEZJDGY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.4, ALogP 0.9, HBA 6, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GQJJBSGSCDCXAC-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 580.63, ALogP 4.17, HBA 6, HBD 4, PSA 127.17, QED 0.25
Compound (SMILES): Cc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIKey: MTXYKBJSGCEYSL-AYTRYJACSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF in human WM3629 cells assessed as ERK phosphorylation at Thr202/Tyr204 residue incubated for 6 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 833.87, ALogP 3.7, HBA 12, HBD 2, PSA 169.85, QED 0.28
Compound (SMILES): COCCNC(=O)CCNc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1
InChIKey: HWAPKWYXKNKMAT-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.33, ALogP 2.69, HBA 8, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): Cc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: CSZUVUVJHDHLQN-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.46, ALogP 3.08, HBA 8, HBD 4, PSA 142.01, QED 0.37
Compound (SMILES): O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: KNTDZVKHLMLJBV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 595.66, ALogP 5.96, HBA 5, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): Cn1ccnc1S(=O)(=O)C[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: NNDQAEAXNQUPPZ-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.52, ALogP 1.18, HBA 7, HBD 0, PSA 98.57, QED 0.69
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3cccs3)on2)CC1
InChIKey: PZLSUSRCCASLEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.59, ALogP 5.01, HBA 6, HBD 1, PSA 63.3, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: ZTCIRVDZUKUQQI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 546.05, ALogP 4.04, HBA 9, HBD 2, PSA 122.75, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCC(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: LFEIWKYHJMFORH-UTIWSPQHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 678.56, ALogP 6.09, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2ccccc2)nc1
InChIKey: BXIOHUDJFOISAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 3.35, HBA 7, HBD 0, PSA 115.53, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(OCCCCCCC(=O)NO)c2)o1
InChIKey: AURVZVCNNNFNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.54, ALogP 3.44, HBA 10, HBD 4, PSA 167.34, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: LXFBRCJVMLSGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 499.51, ALogP 4.54, HBA 4, HBD 2, PSA 102.15, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: WTHNZLGFTPGGDY-XUTJKUGGSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.09, ALogP 2.71, HBA 8, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2ccccc2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CN)c2)C1
InChIKey: XCBDHDDHNHUKQZ-CAWMZFRYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 483.52, ALogP 3.47, HBA 6, HBD 3, PSA 113.34, QED 0.47
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1cccc(-c2sc(N)nc2C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SAHFQHAGSURLMS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: FOLBUOCDMKFOGO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.59, ALogP 2, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)COCCOCCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
InChIKey: OSJCSKGJXSCVOK-DALFMPALSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 671.72, ALogP 4.11, HBA 9, HBD 2, PSA 145.91, QED 0.16
Compound (SMILES): CCO[C@@H]1CCN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: KCVBLVARKIADQN-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 715.63, ALogP 6.14, HBA 11, HBD 2, PSA 110.31, QED 0.24
Compound (SMILES): CC(C)[C@@H](C)/C=C\[C@@H](C)[C@@]1(C)C[C@H]2C3=C4[C@@H](C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)[C@H](C(=O)O)[C@H]2C(=O)O
InChIKey: IFAUXFPXVJESNQ-ZBGAJJCASA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of N-terminal His6-tagged Mycobacterium tuberculosis H37Rv PTPB using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 524.74, ALogP 6.73, HBA 3, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5c4)ccc32)c1
InChIKey: DRHILHIKLGEWOH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.4, ALogP 4.19, HBA 5, HBD 1, PSA 73.05, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1
InChIKey: NXHYXFTYHKKMBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: VXFKKUGDZMWMIJ-HKBQPEDESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 576.7, ALogP 4.55, HBA 4, HBD 2, PSA 98.82, QED 0.21
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: PLMOKYHKGWRYOW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 579.67, ALogP 6.78, HBA 6, HBD 1, PSA 62.11, QED 0.25
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccc(C(=O)O)cc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: CEOFFBCBROLAMW-JIFVCJRDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 32370 nM (pChEMBL 4.489999771118164)
Descriptors: MW 703.65, ALogP 1.79, HBA 15, HBD 2, PSA 225.59, QED 0.18
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: PWCFBPOHRCMWLV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A using fluorogenic substrate incubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.67, ALogP 5.58, HBA 6, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
InChIKey: VXUPTLRCBSMECG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 241.28, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@H]([C@H]4C(=O)[C@](C[C@@H](O)[C@]4(C)C=O)(C1)C(=O)N2)[C@@H](C(C)=O)[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31
InChIKey: KHVIXDAVPLFLHA-YUVYPMEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 565.71, ALogP 3.52, HBA 7, HBD 2, PSA 119, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
InChIKey: UCJMBWXOKLINTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 569.68, ALogP 8.01, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CN(C)C2
InChIKey: VRUAZPRSKFJWHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells by fluorescence based microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.04, ALogP 5.71, HBA 7, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): Oc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)cc1
InChIKey: FRFZANUEVQUVID-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 307.27, ALogP 3.9, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
InChIKey: KVMZDBZVXUKZOT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.02, ALogP 4.35, HBA 6, HBD 3, PSA 109.04, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: WHSMMBZAXHBZQH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 389.54, ALogP 3.26, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(C5CCCO5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: BPTWZOCVFGKDEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 3816 nM (pChEMBL 5.420000076293945)
Descriptors: MW 563.1, ALogP 3.79, HBA 9, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NC(=O)C5CC5)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: JCHCTCCEOBSGPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 600.62, ALogP 6.87, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1c(Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: TVZKMOZWGZUOHV-CQSZACIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 786.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.51, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(CO)nn2)cc1C
InChIKey: COCVVHVFRCTWBH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 203.25, ALogP 1.38, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1nc(C(=O)Nc2ccccn2)cn2c1nc1ccccc12
InChIKey: WFRBRQJCFTZRKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-RETBCAHYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): Cc1cs/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSAGPRLVSMRHGK-JZJYNLBNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.9, ALogP 2.8, HBA 7, HBD 1, PSA 137.66, QED 0.48
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: VMZHRSNGXXMYQZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.63, ALogP 5.12, HBA 9, HBD 2, PSA 114.63, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: WQTVQOIRXFVOPO-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2
InChIKey: GPGUSCHJPBLYHX-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.46, ALogP 2.25, HBA 8, HBD 4, PSA 148.33, QED 0.49
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIKey: XEDSGSRYSSNECI-MUWHJKNJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: RQDDWMKILMSXBN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.5, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.66
Compound (SMILES): CN1CCC(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)N(C)C)n4)cn3n2)CC1
InChIKey: QWCGOGOCMMKSGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 556.1, ALogP 3.79, HBA 10, HBD 2, PSA 120.65, QED 0.33
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1
InChIKey: RNSZEFVKVVKHGJ-UKAQWRMJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.51, ALogP 1.83, HBA 10, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2cccc(O)c12
InChIKey: XYRKPZYRLSWABB-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(N)=O)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: YLZYDCZLQQDIMX-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.54, ALogP 3.22, HBA 6, HBD 2, PSA 112.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(CC)CC1
InChIKey: UJZWFTKNCDXMDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 666.61, ALogP 6.35, HBA 9, HBD 1, PSA 98.16, QED 0.2
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)c1
InChIKey: CLUTVXVGOIIWTN-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 44.42 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.51, ALogP 5.8, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Cc1ccsc1
InChIKey: CVYOPZKUUYJUHO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 577.17, ALogP 5.03, HBA 6, HBD 0, PSA 76.15, QED 0.3
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YTWCQIKBJJULGY-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: UTUQZVZEFFVLGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 499.55, ALogP 3.68, HBA 9, HBD 3, PSA 136.08, QED 0.21
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)c(F)c3)ncc2Cl)n[nH]1
InChIKey: DBDINRQPARJYDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.99, ALogP 5.32, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): O=c1[nH]c(=O)n(O)cc1CCc1ccccc1
InChIKey: UJRMFLPMCRAGAT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 232.24, ALogP 0.56, HBA 4, HBD 2, PSA 75.09, QED 0.76
Compound (SMILES): [11CH3]N1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-FXKBKNDVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCC(=O)N(Cc1ccc(C)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NZGNEWKQZOHPQG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](OC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: JASALYCADJWQID-VEABSNGSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.37, ALogP -1.68, HBA 7, HBD 8, PSA 174.02, QED 0.2
Compound (SMILES): Cc1c(Cl)ccc2cc(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12
InChIKey: QCCZDXNQUVNFGP-UWVJOHFNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24
Compound (SMILES): COC1(c2cc(O)ccc2O)C=C(CC[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)O3)C(=O)O1
InChIKey: PSHCXKAIPOIWJR-LWJBKALKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 388.46, ALogP 3.75, HBA 6, HBD 2, PSA 85.22, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)c1
InChIKey: UQPCVPDRHAFGOC-SWQHDHIYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.42, ALogP 3.25, HBA 5, HBD 1, PSA 72.81, QED 0.91
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)CCCCCCNC(=N)N)ccc2c1
InChIKey: OYMMXDRXZNDYBB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.45, ALogP 2.7, HBA 5, HBD 5, PSA 137.53, QED 0.19
Compound (SMILES): N#Cc1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)cc1
InChIKey: ZVKNQVYEXSQGHB-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.4, ALogP 3.15, HBA 6, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccccc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: XLTGKSSWCQBJHD-QHCPKHFHSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.93, ALogP 3.74, HBA 4, HBD 3, PSA 94.52, QED 0.67
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YZVCFFBGGZKTLI-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 665.35, ALogP 11.21, HBA 6, HBD 0, PSA 54.08, QED 0.12
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc(CN3CCCC34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: WYICFQFUTOHKAU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.62, ALogP 4.4, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CO)cc1
InChIKey: DZAIOGLCGVXQEW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 560.05, ALogP 4.23, HBA 9, HBD 2, PSA 109.55, QED 0.31
Compound (SMILES): CN(C)[C@H]1C[C@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: XVVMBWSNIMBCCY-UHOFOFEASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCOC3)c1
InChIKey: DXESFODGKCURFV-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 720.29, ALogP 6.46, HBA 9, HBD 2, PSA 134.07, QED 0.13
Compound (SMILES): Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: RWRSKMSFZCQDMQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): COCCN1CC[C@H](n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)C1
InChIKey: PYGQNXHUOOXVEM-KRWDZBQOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.52, ALogP 2.62, HBA 9, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nncn4n3)CC2)n1
InChIKey: FLXBFUMHNUDIKD-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.36, ALogP 2.77, HBA 8, HBD 2, PSA 92.92, QED 0.72
Compound (SMILES): CC(C)c1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: JFMLKOWYQAYEIU-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.6, ALogP 5.72, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CCCC2
InChIKey: INFDJALQBVLUOK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.44, ALogP 3.88, HBA 4, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ncccc43)CC2)cc1
InChIKey: UMEYOGSVYGAUDM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 424.59, ALogP 5.22, HBA 4, HBD 0, PSA 24.3, QED 0.36
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCC(C)(C)C3)c1
InChIKey: UJNOCHWIJWWHKM-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 746.37, ALogP 7.9, HBA 8, HBD 2, PSA 124.84, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: QBHYQWOHSDLSMR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 267.28, ALogP 3.81, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(C(F)(F)F)cc3)C(c3ccco3)C2)cc1
InChIKey: XKCGLMKPRZXTOP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.46, ALogP 4.66, HBA 5, HBD 1, PSA 91.98, QED 0.58
Compound (SMILES): CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccc(F)cc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: KADXFJANIMIDRU-GBOKIENMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.54, ALogP 1.57, HBA 7, HBD 1, PSA 119.08, QED 0.45
Compound (SMILES): OC1c2ccccc2Oc2ccccc21
InChIKey: JFRMYMMIJXLMBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 198.22, ALogP 2.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cn1nncc1-c1cnn([C@H](Cc2ccc(F)cc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: ZJPGXEVSIVSVKO-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 594.41, ALogP 4.98, HBA 9, HBD 0, PSA 106.18, QED 0.19
Compound (SMILES): CCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(Cl)cc3-c3ccc([C@@H](C)N(CC4CC4)c4nc(C(=O)NS(=O)(=O)C5CC5)c(C5CC5)s4)cc3)c2-c2ccccc21
InChIKey: LRGZLGGNFMCMMO-VZUYHUTRSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1264.97
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: WTPMKFXZAUAECV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 590.05, ALogP 6.28, HBA 5, HBD 3, PSA 95.59, QED 0.3
Compound (SMILES): Cl.NC/C(=C/F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-GLPDOFEKSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78