lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)c(OC)c1
InChIKey: ZLKLGZKANZKVOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): N.N.O=c1[nH]cccc1CN1C[C@H](COP(=O)(O)O)[C@@H](O)C1
InChIKey: TZZMBGVYNXGGRO-NKRBYZSKSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.24, ALogP -0.72, HBA 5, HBD 4, PSA 123.09, QED 0.53
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Br)cc12
InChIKey: HYLLRWYSVBPPPH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.29, ALogP 2.76, HBA 3, HBD 4, PSA 94.22, QED 0.33
Compound (SMILES): CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: HCZCYNXXJISHBT-VXGBXAGGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 410.38, ALogP 2.97, HBA 7, HBD 2, PSA 78.58, QED 0.65
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CCCN3CC[C@@H](NC(=O)[C@@H](N)CCCn4ccnc4N)C3)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIKey: IYKINJFGWOWTPX-OACBQZHCSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Inhibition of biotin-labeled Halo/His-tagged p62 (unknown origin) incubated for 30 mins by AlphaLISA competition assay
Measurement: IC50 <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 734.95, ALogP 3.38, HBA 11, HBD 4, PSA 178.64, QED 0.22
Compound (SMILES): Cc1ncn(CC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1-c1ccccc1
InChIKey: FEFUPMUMURYKBP-POURPWNDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.67, ALogP 5.06, HBA 5, HBD 1, PSA 76.46, QED 0.43
Compound (SMILES): COc1cccc(-c2ccncc2NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: YSPDJSQVGYXNTK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 420.47, ALogP 5.55, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c(OC)n1
InChIKey: DSAHQENJONYLLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.4, ALogP 3.17, HBA 6, HBD 1, PSA 83.15, QED 0.79
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: HXTXEHLKWUPYGX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(F)c(F)c2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: YUYWKYUHGBCFRQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.44, ALogP 4.57, HBA 3, HBD 3, PSA 60.94, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(F)c1
InChIKey: IYUCHLMPENVVTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.36, ALogP 3.2, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3cccc(Cl)c3)ncc21
InChIKey: ZMAGDIDMHUHERK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 349.82, ALogP 4.79, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Fc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: HHWTZFAVAAXYQX-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 315.33, ALogP 2.26, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C\CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-POHAHGRESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): COc1ccc(N2NC(=O)C(=Cc3cc(F)cc(C#N)c3)C2=O)cc1
InChIKey: MZNJSBZSYUKGMV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 8663 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.31, ALogP 2.17, HBA 4, HBD 1, PSA 82.43, QED 0.69
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SOXQNNMTFVCOCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 435.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.46, ALogP 3.99, HBA 3, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): COc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: TVOGAVWSMVGWGF-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.31, ALogP 4.69, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCN(C)C(=O)C3)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: AYCMWWFUBMLXBF-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 166.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 528.02, ALogP 0.97, HBA 10, HBD 1, PSA 119.92, QED 0.54
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)nc3)n2)C1
InChIKey: OJJINYBGAXVDSW-MRXNPFEDSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.54, ALogP 2.42, HBA 10, HBD 3, PSA 148.25, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: IZQLYTRTLQRVOR-VWLOTQADSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.57, ALogP 4.62, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XRHCHUPAKNTKHE-GHOSXJJBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.51, ALogP 2.35, HBA 7, HBD 2, PSA 119.03, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NCC(F)F)CC3)cc2)CC1
InChIKey: SIRWGEJHCCDXQH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.58, ALogP 5.28, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12
InChIKey: OIFKZXDCXWRMJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 452.45, ALogP 5.41, HBA 5, HBD 2, PSA 89.13, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(CC(C)c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: KPUJSKSWOBOOSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.58, HBA 4, HBD 1, PSA 64.21, QED 0.7
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc2[nH]ccc2c1
InChIKey: OGJCEYWAFWDOOV-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.2, ALogP 5.13, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2[nH]ccc2cc1Cl
InChIKey: JPAXYZPFNUQASK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.61, ALogP 5.38, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1
InChIKey: LTISVXNMVISIBC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 2.8, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1n(C[C@H](Cc2ccccc2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc[n+]1Cc1ccccc1.[Br-]
InChIKey: CDSAKZIELOHSKC-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 376.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 561.55, ALogP 6.6, HBA 2, HBD 2, PSA 49.94, QED 0.18
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: JRQWMKZDHRRXBH-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.48, ALogP 6.23, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): Cc1nc(-c2onc(C)c2Nc2cncc(OC3CC3)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: LGBFVAQGMLFYDQ-IRXDYDNUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 492.54, ALogP 4.26, HBA 9, HBD 3, PSA 152.36, QED 0.42
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2cc(OCc3ncccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SIBCTMDOBPOBCG-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(OCc3ccccc3)ccc2c1=O
InChIKey: RCDAJHPCKSOXIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.61, ALogP 5.4, HBA 5, HBD 1, PSA 71.78, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: RRUTWBMGXWOUIU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 481.51, ALogP 3.82, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCCCCC)n1
InChIKey: USUINKOVYDEYNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.48, ALogP 5.65, HBA 3, HBD 1, PSA 42.35, QED 0.48
Compound (SMILES): COC(=O)CCCOc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: HAZRLTSZDXUBTJ-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.5, ALogP 5.57, HBA 6, HBD 2, PSA 95.12, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C1CCCC1
InChIKey: LMIPTFOXQUSVDF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.13, ALogP 3.89, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): CP(C)(=O)CC1(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4F)C3=O)c(F)c2F)CCCC1
InChIKey: FSPBMBAWFOVTNS-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 575.49, ALogP 6.48, HBA 3, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: BYQMEZCTYBJDIG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.52, ALogP 3.32, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C4CCOC4)nc23)CC1
InChIKey: GZDHYGUYBHNBJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.47, ALogP 3.96, HBA 6, HBD 2, PSA 106.36, QED 0.55
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4cn[nH]c4c3)nn2)cc1F
InChIKey: LQUGBQRAWUIICB-WRRDZZDISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 14.38 nM (pChEMBL 7.840000152587891)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): COc1cncc(-c2nnn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)n2)c1
InChIKey: MGNXQIVHAWHJDE-UUSAFJCLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.57, ALogP 2.33, HBA 10, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NKEKORJGQHYNME-ZMBGJVGCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 87.43 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1246.43
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N[C@@H]3CCNC3)ccc21
InChIKey: FNZWFIKZVTUXQG-VTBWFHPJSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.41, ALogP 3.22, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): C=CCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YKKRDEORQVLQNM-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.61, ALogP 4.56, HBA 4, HBD 1, PSA 87.03, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: XCIWASIZEFAFPX-FJXYKETRSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.61, ALogP 0.78, HBA 7, HBD 5, PSA 171.13, QED 0.24
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: KVOKWVVCBRCYSZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 8532 nM (pChEMBL 5.070000171661377)
Descriptors: MW 422.62, ALogP 3.47, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(NCC(C)C)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: DQBCIBBDTBUURX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 533.99, ALogP 4.27, HBA 9, HBD 2, PSA 140.77, QED 0.19
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc2[nH]ccc2cc1Cl
InChIKey: NUYVFUPSOOYVPY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.71, ALogP 4.21, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccc(C(F)(F)F)cc3)cc12
InChIKey: VJISXQQVIZOLEH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c2c1OCC2
InChIKey: FSYNULSLZHGKCA-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.51, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): Oc1cc(CCc2ccccc2)nc(OCC2CCCCO2)c1
InChIKey: JKNDQFDCAKUNAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 313.4, ALogP 3.52, HBA 4, HBD 1, PSA 51.58, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/c1ncco1)c1cccc2ccccc12
InChIKey: ZEZWSZYBSXRNTO-CLHDZIPGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.54, ALogP 4.11, HBA 5, HBD 3, PSA 113.33, QED 0.26
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2cc(F)ncc2F)c1-c1ccccc1
InChIKey: XJSHPRUBDYVRJD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.62, ALogP 4.87, HBA 5, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=S)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.[Na+]
InChIKey: GCROOZINCCDAPS-RTYBTCLUSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.73, ALogP -2.34, HBA 13, HBD 8, PSA 230.67, QED 0.08
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(C[S+]([O-])CCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)C[S+]([O-])[C@@H]12
InChIKey: WEXZKMUYOUISGD-MYQLUNFDSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 634.56, ALogP 1.42, HBA 7, HBD 2, PSA 159.13, QED 0.08
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(CC(=O)NO)cc1
InChIKey: BSOTYHBDBAEXRI-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.57, ALogP 5.3, HBA 6, HBD 3, PSA 92.71, QED 0.21
Compound (SMILES): CCNc1cncc(Nc2c(C)noc2-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c(C)n2)n1
InChIKey: LUJSAVOZNYIKHX-HOTGVXAUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 479.54, ALogP 4.15, HBA 9, HBD 4, PSA 155.16, QED 0.37
Compound (SMILES): COc1nccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)n1
InChIKey: OZVZHUJHZZQELG-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.5, ALogP 2.2, HBA 9, HBD 4, PSA 117.11, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: CBASNCJJEWFGER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 328.38, ALogP 2.94, HBA 6, HBD 1, PSA 113.52, QED 0.91
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)ccc21
InChIKey: WMOHBNMBEVEPCF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.39, ALogP 2.7, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): C[C@]1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIKey: LWFJAKMDGYYQHE-KRWDZBQOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human full length His-tagged MALT1 (1 to 824 residues) infected in baculovirus infected Insect cells using Ac-LRSR-AMC as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 498.26, ALogP 3.88, HBA 8, HBD 1, PSA 106.13, QED 0.45
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2sccc12
InChIKey: OJASFSDWNBWIRU-GQCTYLIASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 205.24, ALogP 3.15, HBA 3, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: BURNLPGIBYAVDK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.68, ALogP 5.48, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): COc1ccccc1CCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: INHIGTZAVDGCRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.47, ALogP 5.18, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): COc1cccc(CN2Cc3c(nc(NCc4ccc(C(F)(F)F)cc4)[nH]c3=O)C[C@H]2C)c1
InChIKey: ZSFWCEPBQFQKEZ-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 999.7 nM (pChEMBL 6)
Descriptors: MW 458.48, ALogP 4.36, HBA 5, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): COc1ccc2c(c1)N(C[C@H]1CCCN1C)CC2
InChIKey: ZCZFQTFYJSSYIC-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 246.35, ALogP 2.15, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1cccc(C(=O)Nc2ccccc2N)c1
InChIKey: PVCSQFZELVGKQN-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) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 7.18, HBA 5, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(Br)cc3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: ZBPOHFMDQNQRRG-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human ClpP extracted from Escherichia coli assessed as equilibrium dissociation constant by biolayer interferometry technique
Measurement: Kd = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.37, ALogP 3.96, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C(=O)Nc4cnccc4-c4ccc5c(c4)OCO5)c3c2)cc1
InChIKey: YEROLWSOCGZMRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 464.48, ALogP 5.28, HBA 6, HBD 2, PSA 98.36, QED 0.37
Compound (SMILES): CC(C)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: UDCOSXQLRYRZIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of His-tagged PTPN2 (unknown origin) by mobility shift assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 382.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.83
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)cc(Br)c1
InChIKey: GKGSMHLERQKHCY-WLRTZDKTSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 504.95, ALogP 5.31, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): O=C1OCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: LQEZRSMYNRIYIH-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.62, ALogP 4.97, HBA 6, HBD 1, PSA 83.58, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: JSZQMZJVSCVDMA-CYBMUJFWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 426.47, ALogP 3.11, HBA 8, HBD 3, PSA 124.77, QED 0.47
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(/C=C/C1CC1)n2Cc1ccc(Cl)cc1
InChIKey: MBSJTTGXCBZMKH-JXMROGBWSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.89, ALogP 2.4, HBA 7, HBD 1, PSA 82.05, QED 0.64
Compound (SMILES): Oc1ccc(Oc2c(F)c(F)c(Cl)c(F)c2F)c(O)c1
InChIKey: XRDCYGRCZNETJR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.61, ALogP 4.1, HBA 3, HBD 2, PSA 49.69, QED 0.5
Compound (SMILES): CN1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: PKVYVKIXJZVVRB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.55, ALogP 2.81, HBA 7, HBD 2, PSA 77.9, QED 0.63
Compound (SMILES): C=CC(=O)N1CC2(CCC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)CC2)C1
InChIKey: QIKXPSNGPLRMMU-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 669.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.94, ALogP 2.36, HBA 6, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CWTMMUFHSJTMAM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.34
Compound (SMILES): COc1cccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c2)c1F
InChIKey: FVNVEKBIWBWNSZ-XNTDXEJSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 556.64, ALogP 6.24, HBA 5, HBD 1, PSA 87.76, QED 0.31
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DLWIMTTYEPBARF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 495.63, ALogP 2.5, HBA 9, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2C)c2ccc(Cl)cc12
InChIKey: QPZOJOIQPJRIGI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.9, ALogP 3.6, HBA 6, HBD 1, PSA 85.6, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: HOVDGQWIMYOYPR-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.31, ALogP 4.84, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: XGMCDWCGZYEFDO-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 470.42, ALogP 5.16, HBA 5, HBD 2, PSA 85.89, QED 0.35
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-VQTJNVASSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)c3cc2C)c1
InChIKey: VLBAYIRXMCFHAK-RMKNXTFCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.58, ALogP 4.77, HBA 5, HBD 2, PSA 79.48, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)c2)CC1
InChIKey: KQOOJNMWANBQHC-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccncc1
InChIKey: FWDQHHMJSRHWJC-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.45, ALogP 3.74, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): COc1ccc2c(CCNC(=O)C(CC(C)C)C(=O)NO)c[nH]c2c1
InChIKey: FQWMREYNOLWPEQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccccc2F)c2ccccc21.[Br-]
InChIKey: CPLACIZESTWXHL-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 217.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.57, ALogP 7.59, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: PNNUJBGFPFYBOA-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.67, ALogP 3.38, HBA 9, HBD 2, PSA 97.3, QED 0.46
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3c(F)cccc3F)cn12
InChIKey: VGDJGVALBMIRLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 92.51 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.45, ALogP 4.17, HBA 9, HBD 1, PSA 90.23, QED 0.43
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2cc(F)ccc12
InChIKey: CFHZUNZNFNFDOF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(C)CC3)c3ccn(CCCN4CCCC4)c3n2)cn1
InChIKey: SXDKADYVKMFJRS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.6, ALogP 3.49, HBA 8, HBD 1, PSA 71.34, QED 0.56
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2nc3ccc(-c4ccc(F)cc4)c(C)c3[nH]2)cc1
InChIKey: WQNCEHODUQGKSO-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 4.57, HBA 3, HBD 3, PSA 69.81, QED 0.39