lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(NS(=O)(=O)c2ccccc2)ccc1CC(=O)NCc1ccc(-c2c[nH]c(N)n2)cc1
InChIKey: NPZMMSFWDXNROL-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.56, ALogP 2.72, HBA 7, HBD 4, PSA 152.09, QED 0.28
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](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)C(C)C
InChIKey: IEJFDSCMHPYHKV-ZMIGPGBOSA-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 = 23.93 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1232.4
Compound (SMILES): CCOC(=O)CCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: SNVIGJOAIHHXLB-SAIGFBBZSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 579.62, ALogP 6.55, HBA 6, HBD 3, PSA 114.99, QED 0.18
Compound (SMILES): CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: PRFSMELGALYILG-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.51, ALogP 3.44, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): N=C(NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1cccc(Br)c1
InChIKey: GYMQWYWYFKTHMW-ZYWWQZICSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 696.61, ALogP 1.62, HBA 11, HBD 8, PSA 211.59, QED 0.06
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)cc(F)c1F
InChIKey: FOWXGAOFDDSSJQ-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.29, ALogP 2.92, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NNMRHUJKYQIREP-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1010.22
Compound (SMILES): Cc1ocnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: UGDJRBPYYCIOGU-QHCPKHFHSA-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 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): S=C1Cc2cc(-c3cccc4cccnc34)ccc2N1
InChIKey: RAASMWGUMLBIOJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.36, ALogP 4.2, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): C[C@H](C(=O)Oc1ccc(C(F)(F)F)cc1)[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: NCAHXMKQAHLQGU-XJVXHTCLSA-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 553.62, ALogP 6.88, HBA 5, HBD 0, PSA 84.23, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CC2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: DNRFNMRITBPODA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.89, ALogP 6.83, HBA 1, HBD 3, PSA 56.92, QED 0.43
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(CCOc2ccc(F)c(F)c2)cn1
InChIKey: YZHBLJWECQTCQE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.39, ALogP 2.59, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIKey: PUYQBFOBGRNWMC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 494.62, ALogP 4.55, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ncccn3)cc12
InChIKey: VAZPVZZINTZYRE-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 439.52, ALogP 2.75, HBA 6, HBD 4, PSA 129.23, QED 0.21
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCCC3)c2n1
InChIKey: XIAYNEJTOVKOSD-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.57, ALogP 3.72, HBA 8, HBD 1, PSA 75.52, QED 0.64
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)c(OCc3ccc(Br)cc3)cc2o1
InChIKey: WOXMOGNPTTYZMR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.23, ALogP 7.08, HBA 4, HBD 0, PSA 42.68, QED 0.23
Compound (SMILES): Oc1cc(CCc2ccc(C(F)(F)F)cc2)nc(OCC2CCCCO2)c1
InChIKey: YJGGCXDJWHUJRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccn2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: CCUZDOMSTNGQCY-SQNIBIBYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.55, ALogP 4.89, HBA 8, HBD 3, PSA 156.54, QED 0.4
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OO)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: RXSBPIFCCGAVSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.48, ALogP 3.92, HBA 9, HBD 3, PSA 128.48, QED 0.14
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-n4cc(/C=C/c5cccc(Br)c5)c(C(N)=O)n4)n3)c2)CC1
InChIKey: ZHIXIIXQPTYZEM-CMDGGOBGSA-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 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 559.47, ALogP 4.19, HBA 8, HBD 2, PSA 105.2, QED 0.35
Compound (SMILES): CCCCCCCCCc1cc(O)cc(NCC2CCCCO2)n1
InChIKey: AHKDCDSKVMDNAO-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 334.5, ALogP 5.06, HBA 4, HBD 2, PSA 54.38, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C1CCNC1
InChIKey: GATPVTPXAKFLAL-FBLFFUNLSA-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 = 9245 nM (pChEMBL 5.03000020980835)
Descriptors: MW 545.09, ALogP 1.92, HBA 10, HBD 3, PSA 109.33, QED 0.46
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: YTNBXKYZAGLENI-QGZVFWFLSA-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.56, ALogP 3.02, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: LVXLXAQAEFGYLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 377.45, ALogP 2.65, HBA 4, HBD 4, PSA 98.91, QED 0.36
Compound (SMILES): O=C1NS(=O)(=O)CCOCCCCCCN2C[C@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: QBWGEQPNKKSGAL-AREMUKBSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant 6xHis-tagged MCL-1 (171 to 327 residues) extracted from Escherichia coli using (Biotin-DMRPEIWIAQELRRIGDEFNAYYARR) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.06, ALogP 4.07, HBA 6, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): Nc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: IFZOOYJODGEZOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.4, ALogP 1.6, HBA 6, HBD 3, PSA 117.94, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: FUCGSIBOMHPYGL-UHFFFAOYSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 374.34, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3cccc(CNCCNC(=O)OC(C)(C)C)c3)[nH]c12
InChIKey: YCIYRHYYVQOQSI-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 474.58, ALogP 5.96, HBA 4, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)ccc1Cl
InChIKey: JRVAPSCPGYLORD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.41, ALogP 5.86, HBA 7, HBD 0, PSA 88.54, QED 0.22
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Oc1ccc(C(=O)O)cc1F
InChIKey: YPQJADGTNCYNFN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 4.81, HBA 4, HBD 1, PSA 72.31, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5cccc(Cl)c5o4)C3)nc2C(N)=O)cn1
InChIKey: TXOIDXYLPBFQDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.85, ALogP 2.45, HBA 9, HBD 2, PSA 127.99, QED 0.5
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1F)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: ZGYNSUGRJQDLIJ-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 426.43, ALogP 5.82, HBA 3, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): CSc1ccccc1NC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YCTDGHHTEBZWBO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.74, ALogP 5.43, HBA 5, HBD 2, PSA 81.75, QED 0.21
Compound (SMILES): N#Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KROCJHFRIGWXLE-NRFANRHFSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.5, ALogP 2.07, HBA 6, HBD 3, PSA 101.28, QED 0.65
Compound (SMILES): COc1cc(Br)c(OC)nc1CC(C)N
InChIKey: QNTMPDZNMXAFAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 2.135 nM (pChEMBL 8.670000076293945)
Descriptors: MW 275.15, ALogP 1.75, HBA 4, HBD 1, PSA 57.37, QED 0.91
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccccc1C#N
InChIKey: FYUOFGXUPKRCDD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.55, ALogP 3.14, HBA 9, HBD 1, PSA 95.01, QED 0.44
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: HVOJZSPARHXTMS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using biotin-tagged TK substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 575.71, ALogP 3.34, HBA 9, HBD 3, PSA 134.94, QED 0.38
Compound (SMILES): C=C1C(=O)OCC1C(O)c1ccn(S(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: KLGWTQPXZZQRFP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.26, ALogP 2.25, HBA 6, HBD 1, PSA 85.6, QED 0.62
Compound (SMILES): CNC1=NC(=O)C2(CCc3ccc(F)cc32)c2nc(C(F)(F)F)ccc21
InChIKey: PCCIWZAWCZCMLZ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.31, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.73
Compound (SMILES): Cc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: PIXBANNULHBHIV-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 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 327.42, ALogP 3.83, HBA 4, HBD 1, PSA 51.58, QED 0.88
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: MHODUXQWHPVLHF-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 576, ALogP 6.69, HBA 6, HBD 1, PSA 86.47, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: JLWPGHBCSQOAAO-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 820.12, ALogP 2.69, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(OC5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: ZFKCLMJKMXMACK-LQJZCPKCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 610.76, ALogP 4.43, HBA 9, HBD 3, PSA 127.76, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)NC(=S)C2
InChIKey: LXQSWSYNHCAAMT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 194.22, ALogP 1.89, HBA 3, HBD 1, PSA 55.17, QED 0.42
Compound (SMILES): [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C1=CCN(C)CC1
InChIKey: IUENQRYBZHHPBN-SNZWJXEFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by microbeta2 microplate counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: SFGNWJCDDCSDCH-UHFFFAOYSA-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 340.4, ALogP 3, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(OC)c1
InChIKey: AVKSKCKBZINERT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 4.17, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): O=C(Nc1nc(CN2CCN(C(=O)C3CC3)CC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: JSWQUITYWDNMOH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.97, ALogP 3.17, HBA 7, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): CCONC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: OWRYVRZUSUTRGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.59, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1Cn1ccc(C(=O)Nc2ccccc2N)c1
InChIKey: ICJBEANVOVDGGB-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 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.59, ALogP 6.42, HBA 5, HBD 2, PSA 82.17, QED 0.26
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCNCC2)cc1OC
InChIKey: LKJCCKJBXNOHJK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 33.07 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.58, ALogP 2.73, HBA 6, HBD 2, PSA 63.58, QED 0.51
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCCC3OCCO3)cc12
InChIKey: DSBATEPVTVIZFD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.32, ALogP 2.79, HBA 6, HBD 1, PSA 78.13, QED 0.59
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC[C@@H]4CCOC4)ccc3OC)c12
InChIKey: SIWRLSGUMAOVRV-GMAHTHKFSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.69, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.2
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2cc(C3CC3)ccc2c1=O
InChIKey: LLEHHWOSUIMNLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 532.6, ALogP 4.85, HBA 6, HBD 3, PSA 112.36, QED 0.3
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: HDIVMABJQFKTPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.43, ALogP 3.38, HBA 8, HBD 2, PSA 121.67, QED 0.57
Compound (SMILES): COc1cccc2c1C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: ZGCWIXPKHPRIRF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human His-tagged DYRK1A extracted from Escherichia coli assessed as residual activity using gamma-32 ATP and KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NCCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIKey: BKTWTWBENYLOQS-ACVONRCISA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.68, ALogP 0.35, HBA 9, HBD 6, PSA 198.18, QED 0.08
Compound (SMILES): CNC1=NC(=O)C2(CCc3c(C#N)cccc32)c2nc(C(F)(F)F)ccc21
InChIKey: HLBHGSDDGCDNCM-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.33, ALogP 2.71, HBA 4, HBD 1, PSA 78.14, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]cn1
InChIKey: RKMHFDMCTLTMPU-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.32, ALogP 0.24, HBA 4, HBD 4, PSA 107.11, QED 0.32
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](C)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: LBOWIXMTWWGDAG-ZASNBZHNSA-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 = 36.78 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1189.38
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C#CC1CCCCC1)n2Cc1ccc(Cl)cc1
InChIKey: DLZOSPLHOBHQSG-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.96, ALogP 2.91, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2)CC1
InChIKey: TYGCEFVXIDRDQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs in presence of ATP by liquid scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.56, ALogP 4.49, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(F)cc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: LXGQUCMMWARHJQ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.58, ALogP 4.23, HBA 6, HBD 1, PSA 49.22, QED 0.6
Compound (SMILES): CN1CCN(Cc2nsc(NC(=O)C3=Cc4cc(Cl)ccc4OC=C3)n2)CC1
InChIKey: RCKPAMUSBXKZRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.92, ALogP 2.87, HBA 7, HBD 1, PSA 70.59, QED 0.82
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccc(F)c(Cl)c1
InChIKey: BHUSDSSDVVZDPF-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 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.8, ALogP 3.86, HBA 5, HBD 1, PSA 89.73, QED 0.88
Compound (SMILES): Cn1nccc1-c1cc(CC#N)c2c(C(F)F)nn(-c3ccccc3)c2n1
InChIKey: ISCAKVGTJPMVBY-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.36, ALogP 3.82, HBA 6, HBD 0, PSA 72.32, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(F)c2F)n1
InChIKey: TYETXTJMHISJDG-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.35, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIKey: VWHFUVYJGLIGMM-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.48, ALogP 6.23, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc[nH]c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QAEYSIYKCGLUOD-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.09, HBA 3, HBD 3, PSA 91.06, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2N2C[C@@H](C)CC2(C)C)cnn1C
InChIKey: NDGAACSLEZLDSF-INIZCTEOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 597.66, ALogP 4.02, HBA 10, HBD 1, PSA 124.24, QED 0.41
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCN3C(C)=O)n1
InChIKey: YXUAZTMAIAXDTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 1, PSA 83.13, QED 0.48
Compound (SMILES): N=S(=O)(/C=C/c1cccc(O)c1)c1ccccc1F
InChIKey: OHNNWUNNDMWNIM-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 3.61, HBA 3, HBD 2, PSA 61.15, QED 0.9
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ACVXNFRESPKAIQ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.78, ALogP 5.23, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1cc2ccccc2nc1Cl
InChIKey: SLELPQYUYVJOGS-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.82, ALogP 4.02, HBA 5, HBD 1, PSA 96, QED 0.66
Compound (SMILES): OC1[C@H](O)CN(CC[C@H]2COC(c3ccc(Br)cc3)O2)C[C@H]1O
InChIKey: JCXDBGSABZZEHH-PPISNQGISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Non-competitive inhibition of lysosomal GCase in human leucocytes using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.26, ALogP 0.65, HBA 6, HBD 3, PSA 82.39, QED 0.7
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: DXKNNCHXBFKISF-WJVMYWRBSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 525.69, ALogP 5.32, HBA 5, HBD 3, PSA 105.76, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: KYKBJTKJOLHSLW-RWZHQRSYSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Binding affinity to IRF4 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.67, ALogP 5.9, HBA 5, HBD 1, PSA 96.26, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4C(F)(F)F)c(F)cc23)CC1
InChIKey: MJCXPCBSIJWRDP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.6, ALogP 5.88, HBA 7, HBD 0, PSA 95.12, QED 0.2
Compound (SMILES): CC(C)CC1CCN(C2CCN(Cc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3)C2)C1
InChIKey: ODFBHIQSLADIBN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 454.57, ALogP 1.65, HBA 6, HBD 2, PSA 93.19, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1
InChIKey: APEHHZNVVDMLLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): O=C(NC1(C(=O)O)CCC1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: KAVWJLPXAFZPJR-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.38, ALogP 1.28, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: PBBDDNZSXZWODJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.42, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): COCCOc1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: GIZZETJXDPEDIM-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.64, ALogP 5.04, HBA 6, HBD 1, PSA 72.5, QED 0.28
Compound (SMILES): O=C1NC[C@H](Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: ZOUZAZJDFLZHFJ-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 536.11, ALogP 3.62, HBA 3, HBD 3, PSA 70.59, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LDMXYQOKWPMXRN-NRFANRHFSA-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 438.53, ALogP 1.82, HBA 6, HBD 4, PSA 114.79, QED 0.47
Compound (SMILES): C#CCCCOc1c(CN2CCOCC2)cc(-c2cc(=O)c3ccccc3o2)cc1CN1CCOCC1
InChIKey: HGALWJPXVZVXHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 502.61, ALogP 3.92, HBA 7, HBD 0, PSA 64.38, QED 0.32
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: ANHURTYQADXZRF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.45, ALogP 5.54, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-n4cc(/C=C/c5ccccc5)c(C(N)=O)n4)n3)c2)CC1
InChIKey: XLDLTGYYLISKSF-ZHACJKMWSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.58, ALogP 3.43, HBA 8, HBD 2, PSA 105.2, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: OHTKEQMZEIUZAJ-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 810.86, ALogP 7.43, HBA 9, HBD 7, PSA 236.05, QED 0.05
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCC(O)C2)ns1
InChIKey: XLZJZOUSHURABB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.49, ALogP 4.33, HBA 7, HBD 2, PSA 91.49, QED 0.58
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3cccnc32)cc1F
InChIKey: GTXFHBUBPVNDHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.77, HBA 4, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(CO)c1
InChIKey: GHLMZNFSCXWDBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.66, ALogP 4.05, HBA 5, HBD 1, PSA 87.15, QED 0.62
Compound (SMILES): Cc1nc(-c2ncccc2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: YOZQSRFILDNYQM-HOJAQTOUSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537.02, ALogP 6.24, HBA 6, HBD 3, PSA 130.51, QED 0.33
Compound (SMILES): CC1(C)CCC(NCc2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CC1
InChIKey: LYKOYNDBXINNBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 1.77, HBA 5, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccc(F)cc1
InChIKey: DNOYCWFFSSTGTJ-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 = 489.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.45, ALogP 4.49, HBA 4, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HBDQXAXAVBSOBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc(C(F)(F)F)cc2)c2ccccc21.[Br-]
InChIKey: AEDYKYHNJBVBDA-YCBFMBTMSA-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 = 223.35 nM (pChEMBL 6.650000095367432)
Descriptors: MW 665.58, ALogP 8.47, HBA 2, HBD 2, PSA 49.94, QED 0.13