lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(=O)O
InChIKey: ZTCNAHWAROWFGE-YRNVUSSQSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.33, ALogP 6.53, HBA 3, HBD 1, PSA 63.33, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC(F)F)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZCOJGQZPBAKOGD-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 515.48, ALogP 0.74, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCc6ccc(C(=O)NO)cc6)cc5)nn4)c3)s2)n1
InChIKey: UBMHPTAZKYQZMF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 983.14, ALogP 5.19, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: HJMCKQIXYCUICJ-BLKJFUMZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17A1 using progesterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CN(C)c1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VRZCUUSHIMNPHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 490.59, ALogP 3.85, HBA 9, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1
InChIKey: IPDMIUDPUBUHSU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to N-terminal 3xflag-HiBiT-tagged human DCAF1 (1038 to 1400 residues) expressed in human NCI-H460 cells assessed as thermal stability incubated for 1 hr followed by exposure to varying temperature for 3.5 mins by CETSA assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 439.25, ALogP 4.01, HBA 3, HBD 3, PSA 100.87, QED 0.54
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DIPDVMHTIJJOID-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.64, ALogP 4.14, HBA 7, HBD 0, PSA 55.01, QED 0.59
Compound (SMILES): CC(C)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: TUBXJQSNTKADJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 424.5, ALogP 4.65, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1c(C)cccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: GOMKMYSERUHMOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): Cl.O=S1(=O)C=C(C2CC2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: XLZJGOZHZJNQGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 5.13, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1cccnc1F
InChIKey: DVPGIHIDSHTDTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using Diclofenac as substrate incubated for 5 mins with compound followed by substrate and NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.3, ALogP 3.49, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-ASMAMLKCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: AUWBKRNKWPJDOB-NZQKXSOJSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: Inhibition of BRSK1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.95, ALogP 3.57, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): Clc1cccc(N2CCN(CCCCNCCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: GMCJUANYGWCBDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.51, ALogP 5.02, HBA 5, HBD 1, PSA 40.63, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCC3)cc2)[C@H]1NC(C)=O
InChIKey: ACNPQTUUNBSWHB-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.57, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: WSTLIYMZLRFRFK-ONEGZZNKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP using Z-GP-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.73, ALogP 3.56, HBA 6, HBD 2, PSA 109.9, QED 0.37
Compound (SMILES): CCN(CC)C(=S)SSCCCCCC(=O)Nc1ccccc1
InChIKey: JGDVZNURLHGURN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.61, ALogP 5.19, HBA 4, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: RHHXHDXJIAYXOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.46, ALogP 0.19, HBA 8, HBD 3, PSA 164.27, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VSVJBCKLXDHEJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: TWNBFLYFNRTBNB-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4969 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(Cl)c2Cl)(c2ccccn2)CCO1
InChIKey: JFCMJHZNAYJRLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.44, ALogP 6.15, HBA 4, HBD 1, PSA 43.38, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: SHDJQHSRHVCNIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: BCWWZZGWWRAFTN-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1445.22
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: FFLZJHQACIRPJU-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1445.13
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C1CCCC1
InChIKey: DHNRALKCONYDTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.48, ALogP 4.15, HBA 6, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: ZMBFFBOMUBIJGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 661.61, ALogP 5.2, HBA 8, HBD 1, PSA 105.48, QED 0.25
Compound (SMILES): CC(=O)N(CC#Cc1ccc(C)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWRSRJPJBPOMTP-CIQXWFTPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibition constant using nicotinamide as substrate preincubated for 30 mins followed by substrate addition in presence of SAM by fluorescence-based SAHH-coupled assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 495.97, ALogP 1.68, HBA 7, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): Cc1ccc(C)c([Se]C(C)(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: QUWYIGWBADKYRQ-UHFFFAOYSA-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 by radioligand binding assay
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.44
Compound (SMILES): COc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VWNWDOSJLNDZOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.55, ALogP 3.79, HBA 9, HBD 2, PSA 115.33, QED 0.43
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIKey: RNMVLBRYQCZEKP-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCCC3)C1
InChIKey: CKFDGRDJABKGQA-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 24822 nM (pChEMBL 4.610000133514404)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: GBCRFZDGOAATHA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of recombinant PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: ZJBYPBSYPDAGHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD9 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.34, ALogP 3.82, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)cc1
InChIKey: CGQATFJBHKJARM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.55, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: KXUCSUADPDQHDI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 3.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cc(C#N)cn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: QFKPVAPJDDIFHE-HXUWFJFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 1, PSA 106.24, QED 0.72
Compound (SMILES): Cc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIKey: JSCDLXAMMSDHBR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor by calcium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 2.96, HBA 5, HBD 0, PSA 60.92, QED 0.87
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CC1
InChIKey: CSVGMYCFGNUKIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.91, ALogP 5.08, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: AKCIEJKJISHFRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.46, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.58
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: IWNHGVGCQLJRMG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521.98, ALogP 4.49, HBA 8, HBD 1, PSA 103.54, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1c(Br)cccc1OC
InChIKey: DKGRULUNCHTQJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 346.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.34, ALogP 4.48, HBA 7, HBD 2, PSA 116.95, QED 0.46
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N3CCOCC3)CC2)n1
InChIKey: BRNCLSYLICSNRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 648.76, ALogP 2.6, HBA 12, HBD 0, PSA 101.32, QED 0.35
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(Nc1cnc(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: ATJAYPPEKUTPIB-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.29, ALogP 2.65, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5c(c4)OCCO5)nc4cc(O)c(O)cc43)n2)C1
InChIKey: IGZDNHCOKONAHO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.57, ALogP 3.48, HBA 10, HBD 3, PSA 134.86, QED 0.33
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2C2CC2)cn1
InChIKey: JUYCLGIITHNPEH-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.33, ALogP 2.97, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccccc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: VZRLBUJXKJBRFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 562.07, ALogP 6.27, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)c1ccc[n+]([O-])c1
InChIKey: IEJNQGCZRYZROZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 261.71, ALogP 2.79, HBA 2, HBD 0, PSA 44.01, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JJTYAFJHYHDSEI-IXLFXIALSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.54, ALogP 5.48, HBA 2, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: DFXOCZXITZRIFY-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.36, ALogP 5.04, HBA 5, HBD 4, PSA 128.3, QED 0.12
Compound (SMILES): COc1cccc(CC2NC(=O)CCN(Cc3ccccc3)C2=O)c1I
InChIKey: FWAGFVSDMHWOGC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.3, ALogP 2.76, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.Cl
InChIKey: ZPPKVVJWEDPJBP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA Topoisomerase 1 assessed as relaxation of supercoiled plasmid pBR322 DNA incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.37, ALogP 3.25, HBA 5, HBD 5, PSA 152.33, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncccn1)C(=O)Nc1nccs1
InChIKey: HNAKHALRQGUPRO-VIFPVBQESA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 1.33, HBA 6, HBD 2, PSA 96.87, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIKey: OIHPQQOCNSYVCD-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 415.45, ALogP 4.42, HBA 4, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: DHLZLKOYNXQHSK-RYCFQHDISA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 768.82, ALogP 6.44, HBA 6, HBD 3, PSA 147.56, QED 0.15
Compound (SMILES): C[n+]1ccc(I)cc1
InChIKey: CMNPLPHOVMUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C125S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1
InChIKey: FVPJVVCEMRSGLC-GFRNBQLOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: YLTIAQHQEZGHPJ-DHIUTWEWSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.66, ALogP 6.19, HBA 4, HBD 0, PSA 59.08, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCOc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RDRCDECEAGIASX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.46, ALogP 2.16, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): Cc1ncc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)s1
InChIKey: LXZQCEALYSFOSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 380.43, ALogP 2.41, HBA 6, HBD 1, PSA 106.25, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3C(F)(F)F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: APPUAOJWGRPUFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.44, ALogP 5.94, HBA 5, HBD 2, PSA 96.55, QED 0.23
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: OPJPZRUHVUFNAY-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/N=N/c2ccccc2)cc1.[I-]
InChIKey: RVULMFMPEJIAGU-QUABFQRHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as AUC treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.46, ALogP 5.36, HBA 3, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: YPVDFQGJKYMNFO-HSNGWMLHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 756.71, ALogP 5.46, HBA 11, HBD 2, PSA 133.5, QED 0.1
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NPZWOMMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): Nc1ncc(-c2cn(C34CC(F)(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: XUOJHVFYSAMHNK-GWMXKSKGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.29, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.73
Compound (SMILES): CCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: VUWPGZCTNKFYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 478.66, ALogP 2.3, HBA 5, HBD 1, PSA 104.02, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: LCEQNZWFBWECDK-PRIMNGNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(C)c2)[C@H]1NC(C)=O
InChIKey: FBKRVRLSRVPOKU-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: FWWZNWCRXJQHCP-WJOKGBTCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.66, ALogP 5.38, HBA 5, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): COc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cn3)n2)c1
InChIKey: VWXKGWSCKVDDBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4cccnc4c3)c2)cc1
InChIKey: LCBJGOZMBFXQSG-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.48, ALogP 5.24, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: SOMPBPFAUOADFJ-DZAMUJKTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells co-expressing SmBiT-beta-arrestin2 preincubated with compound for 10 mins followed by CXCL12 stimulation and measured for 120 mins by beta-arrestin2 recruitment based NanoBiT assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1457.81
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cn2)[C@H](C)C1
InChIKey: XSKMTIGVIQLGBB-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): COc1cc(C(=O)c2cc(O)cc(F)c2)cc([N+](=O)[O-])c1O
InChIKey: LHCGDAFIWWCKGM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V122I mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.23, ALogP 2.38, HBA 6, HBD 2, PSA 109.9, QED 0.51
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-CUAXAMRHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: KFVWCOMHUKVKIB-LDKIVBMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 673.69, ALogP 6.16, HBA 9, HBD 2, PSA 103.33, QED 0.24
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1
InChIKey: MHPRIIQRZBMZCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 76.22 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.39, ALogP 3.71, HBA 6, HBD 1, PSA 107.5, QED 0.49
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DFGASKAICSMNPY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.69, ALogP 4.9, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-RDHIYWLCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 347.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.42
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Cl)ccc2n1
InChIKey: FFAIJOWYNOZQMO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-inhibitor binary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.88, ALogP 5.93, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: XIVOLEKHEMYRBO-UHFFFAOYSA-N
Target: Diacylglycerol kinase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P49619
Assay: Inhibition of human DGK gamma using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 454.53, ALogP 4.36, HBA 6, HBD 0, PSA 71.62, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccn(Cc3ccccc3)c(=O)c2)n1
InChIKey: WGPJNFARTMSHEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor (unknown origin) assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.6, HBA 5, HBD 1, PSA 73.8, QED 0.61