lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1c(F)cc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: YWJXSGWTOQPDJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 430.46, ALogP 2.35, HBA 5, HBD 2, PSA 76.12, QED 0.58
Compound (SMILES): COCCOc1ccc(Cl)cc1CN(C(=O)Cc1ccsc1)c1ccccc1-c1ccc(NC(=O)CBr)cc1
InChIKey: UFHKGMLKZUKEAJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 627.99, ALogP 7.2, HBA 5, HBD 1, PSA 67.87, QED 0.13
Compound (SMILES): COC1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RRHRZHXXCQUTJH-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 647.66, ALogP 7.97, HBA 7, HBD 2, PSA 75.44, QED 0.2
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cnn(CC(F)F)c6c5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: CURPUJHDCSZNLC-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 14.58 nM (pChEMBL 7.840000152587891)
Descriptors: MW 622.7, ALogP 5.23, HBA 10, HBD 1, PSA 107.53, QED 0.21
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCC4C3)nc2OC(C)C)c1
InChIKey: JIRULUCOVZFZGC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.56, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CCCCC#Cc1ccc(-c2nc3c(N)nc(C#CCCCC)nc3n2[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
InChIKey: VXRXHDKWIIPFTF-ONVPUPLMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.62, ALogP 4.07, HBA 7, HBD 3, PSA 110.08, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NAOAWKYONFMOSW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CNc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1
InChIKey: BVYVBFCDKYUPJA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 1.96, HBA 3, HBD 3, PSA 73.57, QED 0.64
Compound (SMILES): O=C1C(Nc2ccc(N3CCNCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: DLNSURDCQVALOZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.53, ALogP 3.49, HBA 5, HBD 2, PSA 64.68, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: XSSBTGRFBQTQDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.54, ALogP 6.68, HBA 7, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(N(C)CCO)cc1
InChIKey: VMLDJGKZSITTPH-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 348.49, ALogP 4.46, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): NC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)c2ccc3nc(N)ccc3c2)cc1
InChIKey: NJKJKKVXARORSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.47, ALogP 3.9, HBA 4, HBD 2, PSA 102.31, QED 0.49
Compound (SMILES): c1ccc(-n2cc(-c3ccnc(NCCc4ccncc4)n3)cn2)cc1
InChIKey: FYADXANFFXPFKL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.41, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCNCCNCc1cccc(-c2nc3ccc(-c4ccc(F)cc4)c(C)c3[nH]2)c1
InChIKey: WRUKWHISCGWYOA-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.52, ALogP 5.04, HBA 3, HBD 3, PSA 52.74, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(Cc3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)CC2)cc1
InChIKey: KDNGVINQTWHRRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.01, ALogP 3.77, HBA 8, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)N3CCOCC3)cc12
InChIKey: LTOFKFIBBXDERO-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.56, ALogP 1.62, HBA 6, HBD 4, PSA 132.99, QED 0.22
Compound (SMILES): COc1cccc(CCOc2ccc3[nH]cc(CCNC(=O)C(CCC(C)C)C(=O)NO)c3c2)c1
InChIKey: PJRACQIHEFFIHK-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 481.59, ALogP 4.01, HBA 5, HBD 4, PSA 112.68, QED 0.17
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-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 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc(C(F)(F)F)cc6)[C@H](OC(=O)c6ccc(C(F)(F)F)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: VNODJILOURGGTL-WHMWSXRXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 848.92, ALogP 9.91, HBA 7, HBD 3, PSA 130.36, QED 0.15
Compound (SMILES): CN1CCC(c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: NANNOOWDAMXBAV-UAPYVXQJSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 450.41, ALogP 5.05, HBA 6, HBD 3, PSA 73.31, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2cc(NC(=O)c3cnccn3)ccc2[nH]1
InChIKey: LOLGTNUAKKEOBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase incubated for 30 mins by strand transfer activity
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.31, ALogP 2.39, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3ccc(C#N)cc3)c3cc(OC)ccc32)cn1
InChIKey: DTEXSVAFEXRMGI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 585.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.45, ALogP 4.29, HBA 6, HBD 1, PSA 84.87, QED 0.54
Compound (SMILES): CN(c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1)C1CCNCC1
InChIKey: IGRCZYXZZMXFRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.34, ALogP 3.71, HBA 6, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XWWJBYTUKGIAIL-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): O=C(c1cnc(NCc2ccc(F)cc2)s1)N1CCC2(CCOCC2)C1
InChIKey: GQMFZAHJDFNCOU-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 3.54, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@@H](C)O)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FZGNXCCUXHERBF-COOREUGTSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 798.81, ALogP 5.62, HBA 10, HBD 8, PSA 256.28, QED 0.07
Compound (SMILES): COc1ccc2[nH]nc(CCNCc3ccccc3OC)c2c1
InChIKey: HMZMQOLXLXDNQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 311.39, ALogP 2.91, HBA 4, HBD 2, PSA 59.17, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AJNQGHPRCSSZKY-WQZLXCGQSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.03, ALogP 4.98, HBA 7, HBD 2, PSA 109.97, QED 0.4
Compound (SMILES): CC[C@@H](Nc1nc2c(c(N[C@@H](CN3CCCCCC3)c3cnn(C)c3)n1)C[C@H](c1cccc(F)c1)CC2)C1CCC(C(=O)O)CC1
InChIKey: AEDOSLCZHHJLTB-SGZLYPKRSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 631.84, ALogP 6.73, HBA 8, HBD 3, PSA 108.2, QED 0.21
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCN2CCCC2C1
InChIKey: LRBKLKJTDSOTMM-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 684.97, ALogP 5.21, HBA 10, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2OC)c1
InChIKey: WCHQWOLAEVWRGO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.47, ALogP 5.38, HBA 6, HBD 1, PSA 89.88, QED 0.46
Compound (SMILES): CC(C)N1CCN(CCN2CN(Cc3ccccc3)C(=O)S2)CC1
InChIKey: DYVZIQVTNDRGBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.52, ALogP 2.56, HBA 5, HBD 0, PSA 30.03, QED 0.74
Compound (SMILES): Cc1ccc2c(n1)N(Cc1ccc(C(=O)NO)cc1F)CCC2
InChIKey: NQOVLLIWCSIDCU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 315.35, ALogP 2.6, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C(O)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: ISAQGRHIPOXGLC-UHFFFAOYSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to recombinant His-tagged human LAG3 mAB binding site extracted from HEK293 cells assessed as dissociation constant incubated for 10 mins by MST analysis
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.37, ALogP 3.2, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccccc1Cl
InChIKey: JVXAMMLBIQBFQS-MDZDMXLPSA-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.22, ALogP 5.07, HBA 2, HBD 1, PSA 40.92, QED 0.84
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3cccc(C)n3)n2)c1
InChIKey: QUGVEUUHHSDXNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.5, ALogP 2.73, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): O=c1nc(/C=C/c2cccnc2)n(Cc2ccccc2)c2ccccc12
InChIKey: CQHJKQMENCCLBL-OUKQBFOZSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.4, ALogP 4.01, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccsc1
InChIKey: VZPYJBXWGQGYNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.59, ALogP 7.24, HBA 7, HBD 2, PSA 86.52, QED 0.27
Compound (SMILES): CC[C@@H](Nc1nc2c(c(N[C@@H](CN3C4CCCC3CC4)c3ccccc3)n1)C[C@H](c1ccccc1)CC2)[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DAHFLYBNCVKSGO-OHLJWPMLSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 621.87, ALogP 8, HBA 6, HBD 3, PSA 90.38, QED 0.2
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCN1CCOCC1
InChIKey: DVAQKZLBSNGCNG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.82, ALogP 2.18, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: QSQOFJBBFWLGER-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.55, ALogP 5.73, HBA 6, HBD 3, PSA 113.3, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: UXOIFDUHXKSBEG-VGOFMYFVSA-N
Target: Fas-activated serine/threonine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14296
Assay: Inhibition of full length human FASTK (355 to 444 residues) extracted from Escherichia coli BL21 (DE3) by Malachite Green dye based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.98, ALogP 6.86, HBA 5, HBD 1, PSA 54.88, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PVHAFUWJOSFYTG-XGAXZNKJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1701.99
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIKey: FVMSMXINDJAYOJ-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.94, ALogP 6.74, HBA 2, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): O=C(Nc1c(-c2cccc(Cl)c2Cl)ccc2c1CCC2)NS(=O)(=O)c1cnn2c1OCCC2
InChIKey: BRSBHYXWXDUVKJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.4, ALogP 4.64, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CN1CCC(c2cnc(Nc3cccc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XRBVTYPGAOYVLW-UAPYVXQJSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.97, ALogP 4.4, HBA 6, HBD 3, PSA 73.31, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: BWHYSXVBJUXNBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.45, ALogP 3.13, HBA 8, HBD 2, PSA 96.87, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)nc3)cc2c2c1COC2
InChIKey: GXQDXSRSDJFZBE-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: FVICRBSEYSHKFY-JYQNNKODSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal his-tagged CypA assessed as dissociation constant by calorimetric analysis
Measurement: Kd = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 811.07, ALogP 5.61, HBA 12, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: ACBLXJAGDZGQPR-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.53, ALogP 1.8, HBA 8, HBD 2, PSA 119.39, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C2Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN2)c1
InChIKey: ONMZMKYWPWZDAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 501.51, ALogP 5.31, HBA 5, HBD 3, PSA 80.85, QED 0.41
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2cccc(F)c2)c1
InChIKey: INZSAJSUDCTOCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.34, ALogP 3.67, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)C1CC(F)(F)C1
InChIKey: INFXTIWUPWDDQY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 469.41, ALogP 3.2, HBA 6, HBD 3, PSA 105.54, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FWFKBXJLNNAYBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 653.71, ALogP 6.07, HBA 7, HBD 3, PSA 102.49, QED 0.16
Compound (SMILES): O=C1c2cc(NS(=O)(=O)c3ccccc3)ccc2C2(CC2)CN1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: HRUVPCQQYMKVIX-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.65, ALogP 3.39, HBA 5, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): CC(C)(O)c1cnc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: XPAMOWDJSLGANP-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ncccc2Cl)c1
InChIKey: KGGFCCFPCQFVIU-VMPITWQZSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 309.78, ALogP 3.22, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc(C(C)=O)c2C3=O)O[C@H](C)[C@H]1O
InChIKey: YASCEIHFCDMBPN-CCMDXAHDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.49, ALogP 2.54, HBA 8, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccc5[nH]ncc5c4)cccc3s2)c1
InChIKey: UIVTYKYOGXLNAS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.5, ALogP 5.38, HBA 4, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): CCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: WHGHBSKVCCCVCL-HMYMKBSPSA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.74, ALogP 2.84, HBA 10, HBD 3, PSA 175.43, QED 0.08
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): COc1cn(Cc2ccnc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: TWTBACNMVZCZRW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1NC(=O)c1ccc(N)cc1Cl
InChIKey: XWYVBRKNCYRBRQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.85, ALogP 5.06, HBA 3, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): O=S(=O)(Nc1noc2ccccc12)c1ccccc1
InChIKey: WUIBQIHODBQUID-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 274.3, ALogP 2.63, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: XESGTLMEDWYNFU-SQGSUPJISA-N
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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 557.66, ALogP -1.82, HBA 12, HBD 7, PSA 218.64, QED 0.12
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)[C@@H](CC(=O)COC2CC(C)CCC2C(C)C)Cc2ccccc2)C(N)=O)cc1
InChIKey: MJYPQMFZALMZMK-VEULNRFTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 897.01, ALogP 6.37, HBA 7, HBD 6, PSA 214.22, QED 0.04
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)CCN3)c1
InChIKey: ZCCRWSSQMXMLJV-GORDUTHDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 309.32, ALogP 2.95, HBA 4, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)on1
InChIKey: JGVNYOMMOANPKS-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.3, ALogP 4.82, HBA 4, HBD 1, PSA 68.27, QED 0.74
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC4NS(N)(=O)=O)c(C#N)cnc12
InChIKey: RSFIXACKIZCKSS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.46, ALogP 1.27, HBA 6, HBD 2, PSA 121.34, QED 0.81
Compound (SMILES): COc1cc(-c2nc3ccc(C(=O)Nc4ccc5nc(C)cc(N)c5c4)cc3s2)cc(OC)c1OC
InChIKey: NONMARNVUUDCBZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.58, ALogP 5.68, HBA 8, HBD 2, PSA 108.59, QED 0.31
Compound (SMILES): CNC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: FCEAIZAWHDCRGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 44080 nM (pChEMBL 4.360000133514404)
Descriptors: MW 227.65, ALogP 0.91, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Clc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: HRQDLJTWYZQRIB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 305.81, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): O=C1c2ccccc2-c2cc(N3CCC4(CC3)OCCO4)nc3cccc1c23
InChIKey: WRRCVQZTYRSVQE-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.42, ALogP 3.79, HBA 5, HBD 0, PSA 51.66, QED 0.51
Compound (SMILES): CCCc1cc(=O)n(C)c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: VFHBSRMHKFRAHR-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.49, ALogP 2.98, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KEYFXDJZBBNKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: UZMCVMRFDCILSO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.43, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): O=C1C(Nc2ccc(O)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: CAHHGCKEEYOYGQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.41, ALogP 3.78, HBA 4, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccco1
InChIKey: PGXZRKRQNYLQFY-LRSOKBAUSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.54, ALogP 5.6, HBA 4, HBD 4, PSA 116.23, QED 0.25
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1F)c1ccccc1F
InChIKey: NWENUYFWHQHMJT-MDZDMXLPSA-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 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 279.31, ALogP 4.04, HBA 2, HBD 1, PSA 40.92, QED 0.9
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RHSREQPIGPWANO-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.01, ALogP 6.1, HBA 4, HBD 3, PSA 100.19, QED 0.32
Compound (SMILES): Cc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1CC1CCCCC1
InChIKey: YPFXMLGLWMUWNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat by mammalian 1-hybrid assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 467.66, ALogP 3.77, HBA 5, HBD 2, PSA 111.26, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC(=O)NCCCC[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: BGVOPQGOXNIWAR-FPIHMTJZSA-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 > 10 nM (pChEMBL 8)
Descriptors: MW 1017.16
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): Cc1ccncc1NC(=O)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: JKGIOIQNPNFQKX-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 = 48.18 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.38, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCCOC3)c3sccc3n2)n1
InChIKey: LKZCDNDTWZANBO-LLVKDONJSA-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.48, ALogP 3.87, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: UHJXYXZFMAQTOL-UREFFZNJSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 697.06, ALogP 13.22, HBA 4, HBD 2, PSA 58.92, QED 0.11
Compound (SMILES): CN1CCC(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)CC1
InChIKey: PEYJWBYVRQJBTO-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 439.4, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.56
Compound (SMILES): COc1cc2ncc(-c3ccc(N)cc3)nc2cc1OC
InChIKey: RMCIXTNFDOXRNB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 281.32, ALogP 2.9, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1
InChIKey: YZRHQNXMUZBFOG-KYDWWNIQSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 537.57, ALogP 3.26, HBA 8, HBD 1, PSA 119.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CC2)c(F)c1
InChIKey: UWEJHFFQNLJMKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 572.64, ALogP 1.63, HBA 8, HBD 2, PSA 120.98, QED 0.48
Compound (SMILES): CCCCCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: HKQGPJPTPMEPEO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 4.22, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: WJJRGBBNJFYFAZ-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 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.37, ALogP 3.35, HBA 3, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CC(=S)N2
InChIKey: YEPDEDLPPLWRPN-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 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 163.24, ALogP 2.29, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)=O)CC1
InChIKey: YJOSJLSXBBPWJB-OGESRWMOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 331.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.76, ALogP 4.89, HBA 7, HBD 3, PSA 133.7, QED 0.29
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)Nc1c2ccccc2nc2ccccc12
InChIKey: JLZZAQQLCIUVBE-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22