lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)c1)N1CCOCC1
InChIKey: YWGKAMKQNIIHHH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.5, ALogP 3.86, HBA 6, HBD 0, PSA 71.45, QED 0.48
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: ICWXWHLJPNLECI-BNOPAZPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 2.84, HBA 5, HBD 4, PSA 112.65, QED 0.62
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)C4(F)CC4)cc3)nc(NC3CCOCC3)nc12
InChIKey: SICVBGDJQNMSDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 28.01 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.55, ALogP 3.89, HBA 8, HBD 3, PSA 105.47, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(CC4CC4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=CO.O=CO
InChIKey: UTUPQTUIGIPSEJ-JUADEKMFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 836.96, ALogP 5.3, HBA 11, HBD 6, PSA 182.68, QED 0.05
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)N3CCOC(c4cccc(C(F)(F)F)c4)C3)cc1C2=O
InChIKey: WYDSHIGTSZLWPI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 476.43, ALogP 4.05, HBA 7, HBD 0, PSA 89.71, QED 0.43
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: NDHJBWCRLCNYDS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 570.63, ALogP 1.51, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NC3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: UQPSINHFAMEYCF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 568.08, ALogP 5.77, HBA 7, HBD 1, PSA 93.26, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: CUYMPKORCILYMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.6, ALogP 3.4, HBA 7, HBD 2, PSA 122.79, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@@H](O)C3)nc3c(C(C)C)cnn23)cc1
InChIKey: JFKPCBJEJGPBFI-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 72.67 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.56
Compound (SMILES): CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: KHLKLLMMPVSSQY-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.49, ALogP 4.13, HBA 7, HBD 1, PSA 82.09, QED 0.55
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN3C[C@H](O)C[C@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: HDXVTQPYHIYCNV-JOMNFKBKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 562.62, ALogP 5.35, HBA 7, HBD 2, PSA 120.09, QED 0.21
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(O)cc3)ncc21
InChIKey: WAMCBWGRYTUJAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: ISGQPSDURLFFIO-OHTHEKBTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 670.28, ALogP 6.82, HBA 8, HBD 1, PSA 105.37, QED 0.15
Compound (SMILES): Cc1ccc(Cl)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: DYQWVFICPMBTPB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): O=C(NCCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: OLECLEYOPSJMCF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.44, ALogP 4.55, HBA 4, HBD 3, PSA 74.25, QED 0.46
Compound (SMILES): O=C(NCCCCNC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: LWAKHLXLAQNQOD-NJMSRXFUSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1117.15
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3C3CCCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SQRNREQOWJGSKO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 778.93, ALogP 8.44, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=c1ccc2c(N3CCC(CP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: OLPZJJNYPURPMB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.28, ALogP 0.71, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1ccccc1CN(C)CCN.Cl.Cl
InChIKey: AFXZSVPBFBTCOZ-WUTOMRCLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 276.42, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2(C)CC2)c1=O
InChIKey: RPKPMVFVSBJLFR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.54, ALogP 3.26, HBA 8, HBD 1, PSA 99.75, QED 0.6
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: OYCZMMCPJBECLC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccc(O)cc2)c(C)c1
InChIKey: PMBCEMXDAJTEQO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 376.42, ALogP 3.49, HBA 7, HBD 2, PSA 81.31, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIKey: RRKUQCYQGUBKQC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-HKJBKDEOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: GNSDRXUSICBNIN-BULTVDLSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 616.19, ALogP 5.7, HBA 8, HBD 2, PSA 114.16, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(=O)cc(N)c3cnc(Nc4cc5c(cc4OC)CCN(C)C5)nc32)c1
InChIKey: ZVEZBGFKMFAQMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22.34 nM (pChEMBL 7.650000095367432)
Descriptors: MW 472.55, ALogP 3.17, HBA 9, HBD 2, PSA 107.53, QED 0.44
Compound (SMILES): COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1
InChIKey: VCCACZUFRCVVFN-IBGZPJMESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.59, ALogP 2.18, HBA 10, HBD 3, PSA 148.33, QED 0.22
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](C(C)(C)O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: RMGRMAXFZHSYIR-CUNXSJBXSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.63, ALogP 3.99, HBA 5, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): COc1cc(N2CCN(C(=O)CCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MKDZOOICZGOIRJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 831.98, ALogP 5.8, HBA 11, HBD 4, PSA 199.03, QED 0.07
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: KJRVPQFGGPBIJK-BGYRXZFFSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 534.63, ALogP 3.55, HBA 11, HBD 2, PSA 118.68, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C4CC4)ncnc32)C1
InChIKey: FBMBHXVAMOJBSO-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 4271 nM (pChEMBL 5.369999885559082)
Descriptors: MW 533.64, ALogP 5.71, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): CCn1c(-c2ccc(C)cc2)cc(=O)n2nc(C(F)(F)F)cc12
InChIKey: VSLXSQKKGKTTCE-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 251000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 321.3, ALogP 3.51, HBA 4, HBD 0, PSA 39.3, QED 0.72
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: RJJPCRHOHYRIJX-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 cysteine protease-Mpro assessed as inhibition constant
Measurement: Ki = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 570.92, ALogP 6.24, HBA 4, HBD 1, PSA 75.19, QED 0.24
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1
InChIKey: ZDVWOCJIBVEFQH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.58, ALogP 4.46, HBA 7, HBD 1, PSA 87, QED 0.45
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4ccncc4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: GSCMGEFRZRHXIE-ZHZULCJRSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: HLGVBJFVVZBNHG-HWWZFDGNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.51, ALogP 2.97, HBA 6, HBD 1, PSA 102.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: JVKOALQBVNHHEA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 2.5, HBA 8, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)cc1C
InChIKey: FIUQUIXXZJGALN-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.32, ALogP 3.13, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: SALPUEVIRHQURR-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.46, ALogP 4.18, HBA 5, HBD 1, PSA 64.22, QED 0.45
Compound (SMILES): CN(C)c1ccnc(CNCCSC2(c3ccc(C(F)(F)F)cc3)c3ccccc3CCc3ccccc32)c1
InChIKey: ABWPDHJEXQQSDM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 49640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 547.69, ALogP 7.08, HBA 4, HBD 1, PSA 28.16, QED 0.24
Compound (SMILES): C[C@H]1CC[C@@](NC(=O)c2cccc(OCc3cccnc3)c2)(C(=O)O)CC1
InChIKey: DNMUUNWWSAPZBF-WEHONNDLSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.43, ALogP 3.42, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc32)c1
InChIKey: CRLYUORNSDIKQL-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.78, ALogP 1.93, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): COc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: PWPAOVSRKMPDRI-WRKFZARUSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 578.68, ALogP 3.44, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)/C=C/c2ccccc2)C(=O)N1
InChIKey: KWWIBGFPSFVNKJ-SAPNQHFASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 6061 nM (pChEMBL 5.21999979019165)
Descriptors: MW 594.66, ALogP 6.78, HBA 6, HBD 1, PSA 94.17, QED 0.23
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1CC
InChIKey: FWRSFOWXDILANK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to BFL-1 C55A mutant (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 690.24, ALogP 8.19, HBA 6, HBD 3, PSA 110.79, QED 0.14
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OCC)c5oc4=O)cs3)c(=O)oc12
InChIKey: QWJKLATVCVNJRT-WKULSOCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 517.56, ALogP 5.66, HBA 10, HBD 1, PSA 116.16, QED 0.16
Compound (SMILES): CC(=O)NCCNCc1ccc(OC(=O)c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: IBEBYEWCCJZZCR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 505.89 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.63, ALogP 5.56, HBA 6, HBD 2, PSA 100.45, QED 0.15
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc4ccccc34)C2)nc2ccccc21
InChIKey: DOHMKENCDAVGRQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1080.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.41, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: DTKIIKPCAOTXQU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 561.65, ALogP 3.89, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=S)Oc2ccccc2)C(=O)N1
InChIKey: UOZKRHBAFZACBZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 600.68, ALogP 6.9, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ncc[nH]1
InChIKey: OVQCEOUTMUKWRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCc3ccccc3)cc1C2=O
InChIKey: RSQAVTIUQJFEDI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 636.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.37, ALogP 2.75, HBA 6, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cc(CNC[C@H]2CCCC(=O)N2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: IHCNPLSAPCQDEB-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.55, ALogP 3.15, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c2ccc3cc(F)ccc3n2)c(Cl)c1
InChIKey: PMUWBFKMLGLUTF-KNUWZQJKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as inhibition constant
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 528.97, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIKey: RKVJAGXCRJBBFW-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 507.58, ALogP 1.27, HBA 9, HBD 3, PSA 149.8, QED 0.3
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: ZHTRFHWULKVANV-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.33, ALogP 3.13, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CN[C@H]1CCCN(c2ccc(Nc3cc(NC4CC4)n4ncc(C#N)c4n3)cc2-n2cnnc2)C1
InChIKey: DKTMCHBSRIYFJO-IBGZPJMESA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.56, ALogP 2.69, HBA 11, HBD 3, PSA 124.02, QED 0.37
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4nccs4)c3)nc12
InChIKey: UCKNQXQJOYJNNC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.45, ALogP 4.04, HBA 8, HBD 2, PSA 90.93, QED 0.55
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c12
InChIKey: CFYUOSYOZDRMJV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.84, ALogP 5.26, HBA 3, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): O=C(CN1Cc2ccccc2NC1=O)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: BOLCHRQADKZAEY-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.85, ALogP 1.69, HBA 4, HBD 4, PSA 127.84, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)OC1CN(c3cccnc3)C1)C2
InChIKey: UFGSQHFGTPYQRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.38, ALogP 2.43, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): COc1cc(C2CNC2)c(OC)cc1Br
InChIKey: YFCASESLVDHSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 272.14, ALogP 2.15, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc5c(c4)OCCO5)ncc3F)ccc2c1
InChIKey: XSQKXEIJUKETKV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.43, ALogP 4.84, HBA 6, HBD 2, PSA 82.29, QED 0.48
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](CF)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: LHUPGFGNOXKHQI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 476.49, ALogP 4.61, HBA 7, HBD 1, PSA 86.86, QED 0.45
Compound (SMILES): CCN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BZWGOQGBHNJGKQ-QOMJPPLOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 810.92, ALogP 4.91, HBA 11, HBD 6, PSA 182.68, QED 0.05
Compound (SMILES): c1cncc(Oc2ccc(-c3ccn[nH]3)cn2)c1
InChIKey: DYWZZDQHXQRZAO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 238.25, ALogP 2.66, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCNCC1
InChIKey: RBEFDXXUUNMTSK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): COc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: JQXCDKGYSPSCCF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: AEHNGMWCWNFYGA-VWLOTQADSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 627.15, ALogP 5.4, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: BDMABVNQSRTPAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.37, ALogP 6.49, HBA 6, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(CCN2CCOCC2)cc1
InChIKey: GPJOTHGHTFYDBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 447.5, ALogP 2.18, HBA 9, HBD 2, PSA 124.33, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1
InChIKey: WKOSYTQZLOXMAU-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.41, ALogP 2.29, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1OC
InChIKey: KKZNVFCHYSQUAY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.4, ALogP 3.46, HBA 9, HBD 1, PSA 92.31, QED 0.38
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: GVJQCMMEJAOJIW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 655.66, ALogP 3.79, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCC(O)CC1
InChIKey: GEINITGFRDZVCL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: UQALTEQUTRQRQK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.33, ALogP 4.92, HBA 3, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): N#Cc1ncc(Nc2ncc3[nH]c(=O)ccc3n2)cc1N[C@@H]1CCNC1
InChIKey: USZFYQSKWIVMPN-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 348.37, ALogP 1.1, HBA 8, HBD 4, PSA 131.41, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: VCCMTAMISSJMNZ-IVDHNXQLSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 59370 nM (pChEMBL 4.230000019073486)
Descriptors: MW 437.88, ALogP 0.46, HBA 7, HBD 5, PSA 142.47, QED 0.44
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIKey: GVFGZVDPOQAIEH-GHRIWEEISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 409.46, ALogP 3.75, HBA 4, HBD 2, PSA 92.5, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)O)CC1
InChIKey: BVLKHFWDLAGSMY-SANMLTNESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 563.61, ALogP 5.57, HBA 7, HBD 1, PSA 104.7, QED 0.33
Compound (SMILES): COc1ccc2[nH]c(SCc3nc4cc(F)ccc4c(=O)[nH]3)nc2c1
InChIKey: QTEDTVAOXUVYMB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using pNP-TMP as substrate incubated for 4 hrs
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.38, ALogP 3.24, HBA 5, HBD 2, PSA 83.66, QED 0.55
Compound (SMILES): CCCCCOc1ccc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1C(=O)N=C(N)N
InChIKey: ARYXMGAJYRIOND-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.68, ALogP 2.7, HBA 8, HBD 2, PSA 141.94, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1n[nH]c2ncccc12
InChIKey: ZKQDYHQSOFJZOC-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 5.61, HBA 5, HBD 2, PSA 88.49, QED 0.24
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCNCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: ODILYNJSRLDXHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 592.88, ALogP 8.92, HBA 5, HBD 3, PSA 68.87, QED 0.09
Compound (SMILES): C=CC(=O)N1CC[C@]12C[C@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: IDTDZMWNYMXUDY-IXKSNFPSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 519.61, ALogP 5.28, HBA 8, HBD 0, PSA 90.96, QED 0.29
Compound (SMILES): Cc1c([C@@H](O)CN(C)Cc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O
InChIKey: LXVOFHFNOVWHGP-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.47, ALogP 3.9, HBA 6, HBD 1, PSA 86.45, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RYSZEZFKNLPKJY-NUWKYFHMSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3322.82
Compound (SMILES): CCCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIKey: NHTWJJMNOOMOFG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human leukocyte MPO chlorinating activity using hydrogen peroxide as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins
Measurement: IC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 2.7, HBA 7, HBD 2, PSA 118.08, QED 0.84
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@@H]1CCCNC1
InChIKey: NZKYTYHIERLZBG-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCN1C(=O)N(c2cc(Cl)cc(C#N)c2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: UBYVSNWTWDIGQE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.94, ALogP 3.26, HBA 5, HBD 0, PSA 76.88, QED 0.68
Compound (SMILES): COc1ccc2sc(SC(=O)N/N=C\c3csc([N+](=O)[O-])c3)nc2c1
InChIKey: UCHDPCNXGYFMFR-UUASQNMZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B incubated for 30 mins by Amplex Red assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.46, ALogP 4.11, HBA 9, HBD 1, PSA 106.72, QED 0.3
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C(F)(F)F
InChIKey: URFCHEIYCGPEEY-LSOGSSPMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 586.62, ALogP 5.1, HBA 5, HBD 3, PSA 113.96, QED 0.35
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(N)CC2)c(C)c1
InChIKey: FABCVSJPWKPDCS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.48, ALogP 3.24, HBA 7, HBD 2, PSA 87.1, QED 0.72
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCCc4ccc(F)cc4)CC[C@@H]32)N1
InChIKey: WWAFXSYLZDIARW-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 379.48, ALogP 3.78, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CCCC(F)(F)C(F)(F)F)CC4)nn3)CC2)cc1Cl
InChIKey: IQXFZDJCLJWZLY-MEMLXQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 569.21 nM (pChEMBL 6.25)
Descriptors: MW 600.03, ALogP 6.71, HBA 6, HBD 1, PSA 91.14, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(-c3ccco3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: JTPDKJRAKCAXIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 561.43, ALogP 7.75, HBA 7, HBD 2, PSA 98.51, QED 0.19
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: GOXVDXLRXMYVPC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 44.82 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.51, ALogP 3, HBA 8, HBD 4, PSA 116.47, QED 0.43
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(CCCCCF)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: ZFSDCLLPMDWYDL-QVYRIUEQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 318.84 nM (pChEMBL 6.5)
Descriptors: MW 626.22, ALogP 5.1, HBA 8, HBD 1, PSA 97.62, QED 0.33
Compound (SMILES): O=S(=O)(NCCc1cn(C2CCOC2)nn1)c1cccc(F)c1
InChIKey: WJLIPCZIYAMTOV-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 397.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.38, ALogP 0.9, HBA 6, HBD 1, PSA 86.11, QED 0.84