lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CN2CCCC[C@H]2C(=O)O)c1
InChIKey: GOQOXASVCWOSGV-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 663.13, ALogP 7.4, HBA 9, HBD 1, PSA 127.03, QED 0.17
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CC(Cl)(Cl)CC[C@H]2c2nn(CC(F)(F)F)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: MFXXRVYJTZXHGQ-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized-rabbit Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 618.51, ALogP 4.58, HBA 7, HBD 1, PSA 108.09, QED 0.48
Compound (SMILES): C=C1c2[nH]c3ccc(OC)cc3c2C2[C@@H](CC)C1CCN2C
InChIKey: DHURFAUBUZGYNE-CDJWAVJASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.41, ALogP 4.22, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CNCC#Cc1cc(C)cc(N)n1
InChIKey: NNABKXZKYMQGRR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 175.24, ALogP 0.54, HBA 3, HBD 2, PSA 50.94, QED 0.61
Compound (SMILES): O=C1Cc2c(ncnc2N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)N1
InChIKey: ZNTRFANEWJADFS-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.32, ALogP 2.48, HBA 6, HBD 3, PSA 99.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(Br)ccc23)n[nH]1
InChIKey: XMBXVPDNYANXIV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.27, ALogP 5.06, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)c1
InChIKey: IFFRTGIUJUFLGJ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to VISTA (unknown origin) assessed as dissociation constant
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.51, ALogP 4.43, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C)cc3)n2)ccc1O
InChIKey: GIHVFOJVUXCPMF-OIGXVCCLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 5.95, HBA 6, HBD 2, PSA 76.74, QED 0.36
Compound (SMILES): Cc1cccc(/C=C2\CCCN(Cc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)C2=O)c1
InChIKey: ACBLTUXDDXJNHZ-PXLXIMEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 928.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): C=CC(C)(C)c1cc2c(O)c(CC=C(C)C)c(OC)cc2oc1=O
InChIKey: USXKLTOSYPHQBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.41, ALogP 4.48, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): Cc1c[nH]c(=O)c2c1[nH]c1ccc3cc(OCCN(C)C)ccc3c12
InChIKey: CFZQXHXBFDAHQW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 335.41, ALogP 3.41, HBA 3, HBD 2, PSA 61.12, QED 0.6
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ZTKAKKZKSHDLJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.63, ALogP 5.1, HBA 4, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): CC(C)=CCCC(C)CC1SCC(=O)N1Cc1ccccc1
InChIKey: ZWVZRMMWPNLPHZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.5, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnn3c2C)cc1
InChIKey: YESRZZHKOVIPNC-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 523.56, ALogP 4.93, HBA 6, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccc(N4CCOCC4)nc3)cc12
InChIKey: OZPOETCUFZXKTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.61, ALogP 4.9, HBA 7, HBD 1, PSA 79.4, QED 0.37
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(C)cccc3N2)c1
InChIKey: OZNYPUZRUBKOAA-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.32, ALogP 3.16, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCC)n2)ccc1N(C)CCN(C)C
InChIKey: ZMBYRFUERXNWPD-LUGTWXOSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.06, ALogP 2.95, HBA 10, HBD 2, PSA 110.31, QED 0.39
Compound (SMILES): CCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cc3ccnn23)-c2cc(ncc2OC)[C@H]1C
InChIKey: PGNHVYRQJPGZAU-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 1 to 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.59, ALogP 4.5, HBA 8, HBD 1, PSA 103.11, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C)nnc1C(C)C)C2)c1cccs1
InChIKey: YNBGIJVWMDWTHC-YRPNKDGESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 15.04 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.61, ALogP 4.21, HBA 6, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): O=C1OC(c2ccccc2)(c2cscn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: RJRKXPZVZTUGCH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc4ccccc4c3)C2=O)cc1
InChIKey: YIUIDJSYYHFQTI-KOEQRZSOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.56, ALogP 6.02, HBA 3, HBD 2, PSA 75.43, QED 0.27
Compound (SMILES): COc1cc(O[C@@H](C)c2ccccc2)ccc1-c1cc2c(C3=CCNCC3)ncnc2[nH]1
InChIKey: SPWRCQIYQIIOIN-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.52, ALogP 5.15, HBA 5, HBD 2, PSA 72.06, QED 0.45
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(S(C)(=O)=O)c4)c3n2)C1
InChIKey: OEJGCZOMUHQLON-JCQPUDPBSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 605.54, ALogP 3.53, HBA 11, HBD 2, PSA 144.65, QED 0.34
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Br)ccc3n2)c(F)c1
InChIKey: KLFDVZVRVKUFIZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.31, ALogP 5.63, HBA 5, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): COc1ccc(CNC(CO)c2cc(F)c(N)c(Br)c2)cc1.Cl
InChIKey: KPRKMSGIFMGJCY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.23, ALogP 3, HBA 4, HBD 3, PSA 67.51, QED 0.69
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YUYRLUJCQDDJKL-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 530.62, ALogP 3.29, HBA 6, HBD 4, PSA 127.17, QED 0.3
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)nc2)c1
InChIKey: HZBPSQIDFQPUKG-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.38, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: TVZKMOZWGZUOHV-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.51, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): C[N+]1(C)CC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: GAKGZARDRJYXEY-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.39, ALogP 3.69, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): NCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: RBARWKMXQSXULQ-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.67, ALogP 3.84, HBA 9, HBD 5, PSA 148.8, QED 0.26
Compound (SMILES): Nc1nc2c(c(-c3ccccc3)cn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MHRXVNBCEANCGW-RVTALPFISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 824.64, ALogP 2.2, HBA 18, HBD 7, PSA 303.87, QED 0.13
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(C4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: GUXBYORCBPMNPL-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.5, ALogP 5.91, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): O=C1[C@@H]2Cc3cc(O)c(O)cc3[C@@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccc(F)cc1
InChIKey: KFGXXWKCQJYWTB-SIKLNZKXSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.41, ALogP 3.85, HBA 4, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccc(C)cc5)c(C)nc34)CC2)c1
InChIKey: BEJAMFZDFBFAJA-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 469.59, ALogP 4.22, HBA 6, HBD 0, PSA 62.97, QED 0.44
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccncc21
InChIKey: GRGXVMRMBUDZSR-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 1.55, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)cc(F)cc2F)cc1
InChIKey: DCSCRZNOYFKDGA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCC(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: ISFRQTFMQNZOJO-CYUWIZFFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 902.03, ALogP 3.36, HBA 13, HBD 3, PSA 201.22, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIKey: GTJRJBNDSPWJJC-FJCGINHCSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21(DE3) incubated for 30 to 60 mins by fluorescent polarization assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 942.03, ALogP -0.27, HBA 15, HBD 10, PSA 298.19, QED 0.08
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: GDEGKXOLHYGXRE-IMRXQVFVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 569.47, ALogP 3.24, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): O=c1cc(CN2CCOCC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: IEBFONCXLBPKIO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.49, ALogP 1.97, HBA 7, HBD 2, PSA 87.55, QED 0.69
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: RULIOYGQJQWZQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.49, ALogP 3.07, HBA 8, HBD 4, PSA 116.57, QED 0.36
Compound (SMILES): O=C(c1cnn(Cc2ccccc2)c1)N1CCOc2ccccc2C1
InChIKey: RMQXFTYOCFPQGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using myelin basic protein as substrate by radiometric binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.39, ALogP 2.97, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC(=O)N1CC2CN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5-c5n[nH]c(C)n5)n4)cc3)CC2C1
InChIKey: ZQYLYHCRWRNGQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.04, ALogP 4.63, HBA 8, HBD 3, PSA 114.96, QED 0.33
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccc(C(=O)c4ccccc4)c-3cc2)CC1
InChIKey: ZQBLYDCGKJXQMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.44, ALogP 3.41, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1cc(F)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: XDWBVKHUGDTIFQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.77, ALogP 5.19, HBA 4, HBD 2, PSA 75.36, QED 0.67
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(Br)cc1)C(C)C)C(=O)OCC
InChIKey: JZMCNKPLWPXJAR-WKZIBFJNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 568.47, ALogP 2.11, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)cccc21
InChIKey: SDQAXCBONYOUCY-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): O=C1N(CCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: GVDIYQGOTSDQGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.63, ALogP 4.9, HBA 4, HBD 4, PSA 112.66, QED 0.23
Compound (SMILES): Cc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIKey: YRACWCUSAGLZCG-LJAQVGFWSA-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 interaction (unknown origin) by HTRF binding assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 595.65, ALogP 4.7, HBA 9, HBD 3, PSA 143.16, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
InChIKey: QHIATACMHNLOEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: RQGZFYTZDGTEOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.38, ALogP 1.56, HBA 8, HBD 1, PSA 99.23, QED 0.59
Compound (SMILES): NCC(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: OKCFQQFYOYIGCB-HOTUBEGUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 301.15
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1c(F)cccc1F
InChIKey: QULTXQAUKTYKPV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.4, ALogP 4.54, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: CSTGWAIDAXALQQ-QNBFMKIVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 592.64, ALogP 5.91, HBA 4, HBD 2, PSA 92.34, QED 0.23
Compound (SMILES): CC1(C)COc2ccccc2C1O
InChIKey: JLEVCNALXMECJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.23, ALogP 2.14, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1Cc1cccc(Cl)c1
InChIKey: OQKBDMXLHPVFBS-QHCPKHFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.35, ALogP 4.65, HBA 6, HBD 2, PSA 102.48, QED 0.54
Compound (SMILES): O=C(CS)Nc1ccc(Cl)cc1
InChIKey: PRMJASBUKNCAPI-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 201.68, ALogP 2.21, HBA 2, HBD 2, PSA 29.1, QED 0.71
Compound (SMILES): O=C(CCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: DJEUHZFBWSIGCR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 53.58 nM (pChEMBL 7.269999980926514)
Descriptors: MW 409.53, ALogP 3.87, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(NC3CCNC3)nc3[nH]ncc23)n[nH]1
InChIKey: PBHDHTHZJWBSNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 453.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 299.34, ALogP 0.9, HBA 7, HBD 5, PSA 119.23, QED 0.49
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2P(C)(C)=O)n1
InChIKey: NQMMMWHUJBXJBE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C)c1F
InChIKey: OMUPFLKDHHROJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 489.55, ALogP 3.29, HBA 7, HBD 1, PSA 81.39, QED 0.39
Compound (SMILES): O=C(O)CNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: XAPQQYQERZCOIC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.33, ALogP 0.24, HBA 7, HBD 4, PSA 158.07, QED 0.47
Compound (SMILES): NCC1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UHTPEJPIBOUTEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.34, ALogP 3.69, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Nc1nc(NCCNC(=O)CCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: NXHIDNSKPOCCDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 663.74, ALogP 1.98, HBA 12, HBD 5, PSA 202.15, QED 0.12
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(-c2cccnc2)n1
InChIKey: BZOMDXSKYNZRCC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.31, ALogP 1.81, HBA 5, HBD 2, PSA 93.79, QED 0.44
Compound (SMILES): CCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)[C@H]1CC[C@H](N2CC(OC)C2)CC1
InChIKey: RMCZYCXICUWIDC-HZCBDIJESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.73, ALogP 3.84, HBA 7, HBD 2, PSA 95.49, QED 0.42
Compound (SMILES): CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PERIWNAQIDGYRM-OAHLLOKOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 431.58, ALogP 1.64, HBA 6, HBD 3, PSA 127.59, QED 0.55
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: JVQUANRMBXHXCY-DJKKODMXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using LeuArgArgAlaSerLeuGly as substrate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 310.28, ALogP 2.7, HBA 4, HBD 1, PSA 71.67, QED 0.6
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZDHWXHKALUQOAP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.53, ALogP 0.97, HBA 6, HBD 5, PSA 157.33, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3CC(C)(C)O)n[nH]1
InChIKey: UDFJBAMCRJJGMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 428.45, ALogP 3.26, HBA 8, HBD 4, PSA 116.57, QED 0.36
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2nc(NCc3cccc(F)c3)c3sccc3n2)c1
InChIKey: PCDVKUAJJKGAMY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 4.67, HBA 7, HBD 4, PSA 90.97, QED 0.31
Compound (SMILES): Nc1nc(C(=O)O)cs1
InChIKey: FCLDUALXSYSMFB-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 144.16, ALogP 0.42, HBA 4, HBD 2, PSA 76.21, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: MYXWOZYARUULQX-JHKZXAJTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 3022 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1020.65
Compound (SMILES): Cc1cc(-c2ccc3ncc4nc(C)n(C5CCN(C)CC5)c4c3c2)ccc1O
InChIKey: GJUONLPBLWOBDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 434.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.5, ALogP 4.84, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): C=Cc1ccc(C[n+]2cn(Cc3c(C)c(C)cc(C)c3C)c3ccccc32)cc1.[Cl-]
InChIKey: PVBGXZLCYVOPKV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.54, ALogP 5.9, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](OC(=O)CN)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RBFFWJHWXICNHP-QNEOUMEDSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 688.76, ALogP 4.85, HBA 10, HBD 3, PSA 175.59, QED 0.21
Compound (SMILES): O=C1CSc2cc(OCc3ccccc3)ccc2N1
InChIKey: JORISQLHMKNZBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 271.34, ALogP 3.31, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccncc4F)nnn23)cc1
InChIKey: SLUPRMVFMCSQMB-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: PJYKABYZZJOKNL-AIVCMVMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 584.71, ALogP 2.18, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4F)CC3c3ccco3)cc2)S1
InChIKey: UZERPFJICOIUMF-LSHDLFTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 509.49, ALogP 4.64, HBA 7, HBD 1, PSA 101.21, QED 0.49
Compound (SMILES): CC(=O)N1N=C(c2c(O)c3ccccc3oc2=O)CC1c1ccccc1Cl
InChIKey: CDZRXVMQLQSKPO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Binding affinity to CDK6/Cyclin D3 (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 382.8, ALogP 3.85, HBA 5, HBD 1, PSA 83.11, QED 0.68
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N(C)C)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: DWDMXYPPWFJAKG-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 764.92, ALogP 6.45, HBA 8, HBD 4, PSA 172.48, QED 0.08
Compound (SMILES): CCN1C(=O)C(=O)c2cc(F)ccc21
InChIKey: FKXXSAUARGEYGP-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 193.18, ALogP 1.37, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@H](O)C3)cc21
InChIKey: YUPAFWDHCZWXIL-FVRDMJKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)c(Cl)ccc2s1
InChIKey: JLGZOWVGNXABBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.97, ALogP 4.89, HBA 5, HBD 3, PSA 98.21, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-ITD (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: AMWZZZNJPIGOGE-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.38, ALogP 2.15, HBA 5, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): CCn1cc(Nc2ncc3cccc(Nc4ccc(OC)cc4)c3n2)cn1
InChIKey: KDUMDOYCTCYDJU-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 4.34, HBA 7, HBD 2, PSA 76.89, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XGEXNSZQWMYMCU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 567.62, ALogP 7.18, HBA 8, HBD 2, PSA 96.87, QED 0.22
Compound (SMILES): CCOc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: WMDSWVNARPCVLK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.4, ALogP 3.73, HBA 6, HBD 1, PSA 87.06, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCN2)cc1
InChIKey: HXDDZJCCFKPCAZ-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 519.66, ALogP 1.42, HBA 7, HBD 3, PSA 117.2, QED 0.39
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-PHZXFRFISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(I)nc21
InChIKey: IQGAZYZEEDTONE-USNPWTNRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 477.31, ALogP 2, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)nc1
InChIKey: XHLJXXYXMXBPCH-GDBMZVCRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.38, ALogP 1.41, HBA 7, HBD 0, PSA 65.3, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OUJTXHMPXRYRKV-HYLJGVCTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 9890 nM (pChEMBL 5)
Descriptors: MW 1853.04
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(C(=O)NCCCN4CCOCC4)cc3)ncc2Cl)s1
InChIKey: UAOFNUOYZQPSPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.01, ALogP 4.36, HBA 7, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1c(C)nc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: PKIDZOGIDXAAKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.23, HBA 7, HBD 1, PSA 68.68, QED 0.76
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc13)C2
InChIKey: NANFHWVKNWZUGL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.59, ALogP 5.12, HBA 9, HBD 1, PSA 101.96, QED 0.32
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cc4ccc(Oc5cnc(-c6nc(-c7ccc(C(F)(F)F)cc7)no6)cn5)cc4n3C)CC2)cc1F
InChIKey: ACZSZIAQWYCMQL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 687.65, ALogP 6.6, HBA 10, HBD 0, PSA 111.64, QED 0.16