lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12
InChIKey: IVYHIXCAIDHNKB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 444.63, ALogP 3.8, HBA 7, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): CN1CCc2nc(NC3CC3)c(N3CCC(C(F)c4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: ZJCBDHUMJJHXSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.51, ALogP 4.24, HBA 5, HBD 1, PSA 44.29, QED 0.77
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1
InChIKey: PGOBYHDWDSAXMB-MRVPVSSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing APP K595N/M596L Swedish mutant assessed as inhibition of amyloid beta 42 production measured after overnight incubation
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.16, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCCCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PLBGFBROZZUTKG-PHCFSIKCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.5, ALogP 2.42, HBA 7, HBD 3, PSA 104.81, QED 0.38
Compound (SMILES): CCc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: ICVUJEPDWOIEFH-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.57, ALogP 3.76, HBA 4, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)OC
InChIKey: AEGJWPIFOVCRQK-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.55, ALogP 3.88, HBA 7, HBD 2, PSA 127.18, QED 0.14
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1c1ncccn1
InChIKey: LQIZYRSPMUEGBN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 505.58, ALogP 4.86, HBA 6, HBD 1, PSA 89.87, QED 0.39
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccnc(Br)c2)CC(C)(C)N1
InChIKey: WPEJPMACHHURAL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.29, ALogP 2.21, HBA 4, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1(Cc1ccccc1)CCC2.[Br-]
InChIKey: SKNIHMHSYFWQNU-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.48, HBA 4, HBD 0, PSA 36.92, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: XMZOVOHWWGBIKK-CSBVPQPGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2584.07
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)c([N+](=O)[O-])c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: BVMUACILGIXFDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 34780 nM (pChEMBL 4.460000038146973)
Descriptors: MW 468.49, ALogP 2.41, HBA 8, HBD 1, PSA 115.42, QED 0.4
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CCOCC4)c3)n2)c(C(N)=O)n1
InChIKey: INTFQTHMHJDKBR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.49, ALogP 2.07, HBA 8, HBD 3, PSA 137.05, QED 0.52
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIKey: RCUIZXHMVBJQPJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.34, ALogP 2.48, HBA 7, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(c1)NC(=O)NS2(=O)=O
InChIKey: RCGNXQUBSZXYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: YVYFBBDHUFSWDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 3, PSA 70.42, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KGURPZXOHXAFHK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 2.01, HBA 6, HBD 1, PSA 104.19, QED 0.75
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: VEUJAZRDHNBJQE-LLVKDONJSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): CC(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: MPEGVUUKCDJQOD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 545.23, ALogP 7.86, HBA 5, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCCCC2
InChIKey: DDGDYWCMNRDOKN-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.47, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@]1(C)c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: DVQPLSOQSDHSEF-BWAGSXMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.54, ALogP 4.93, HBA 4, HBD 2, PSA 78.45, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2nc(-c3ccc(S(=O)(=O)N(C)C4CC4)cc3)cnc2N)ccc1C(N)=O
InChIKey: XXIXQIIVQQNNRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 481.58, ALogP 3.06, HBA 7, HBD 2, PSA 141.5, QED 0.5
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3o1)CCNC2
InChIKey: PHCKSJRXOZBBRZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 384.51, ALogP 3.53, HBA 6, HBD 3, PSA 79.19, QED 0.61
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCCN(C(=O)CCS)[C@@H](CCCNC(=N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1c[nH]cn1)C(=O)NCCN(C(=O)CCCCNC(=N)N)[C@@H](CCCCN)C(N)=O
InChIKey: UUKFPHCAJAHRIP-RXSSXQJOSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Binding affinity to human full length Myc-tagged PLCgamma1 transfected in HEK293T cells by pull down assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1237.61
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2cccc(OC)c2OC)c1=O
InChIKey: BZVPHRYZBNRAIA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 484, ALogP 5.18, HBA 6, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3ccc(N)cc23)c1
InChIKey: XUIWOVFOWCORSF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.44, ALogP 4.87, HBA 3, HBD 2, PSA 56.97, QED 0.49
Compound (SMILES): c1ccc(CCCCCCn2ccnc2)cc1
InChIKey: YDKUBGYPNQFXAJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.34, ALogP 3.69, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(C(=O)NC)cc21
InChIKey: BRTQHJOVFQDYOK-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 3.84, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: HRYNMNVDGOSTLL-SVNFMNAASA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4511.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ZFNZYQPWVFEMEP-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 665.15, ALogP 0.03, HBA 7, HBD 6, PSA 222.47, QED 0.14
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Br)ccc1C(=O)O)c(=O)n2C
InChIKey: OBRUVRWGNMLZPI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): Cc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1
InChIKey: JLLHGCJJOSZKPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 430.51, ALogP 5.46, HBA 5, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(Cl)nn4)CC3)n[nH]c2N1
InChIKey: IPDJBOFGMBSAOO-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.79, ALogP 2.33, HBA 6, HBD 3, PSA 107.03, QED 0.69
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-ZLADREHTSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1cnn(CC(=O)N(C)C)c1
InChIKey: AWBHJIIZCTZQKW-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.55, ALogP 4.67, HBA 8, HBD 2, PSA 111.19, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/COC1C=C(C)C(=O)O1
InChIKey: QXOZKZRCDHETPZ-XYOKQWHBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 250.34, ALogP 3.52, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccccc5F)nn4)cc3)c2cc1OC
InChIKey: PXUHIJBOYJHCDR-FJEPWZHXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition further incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.52, ALogP 4.92, HBA 9, HBD 2, PSA 124.78, QED 0.22
Compound (SMILES): COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: DMBZGHQUZZUZGW-QHCPKHFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.51, ALogP 4.65, HBA 3, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: WRCIHRVVYAGUIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.36, ALogP 3.89, HBA 5, HBD 3, PSA 126.26, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2ccc3c(c2)C(=O)NC3)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: OEHMQMBJBDFKJL-NZOQUETRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 521.53, ALogP -0.48, HBA 11, HBD 6, PSA 211.73, QED 0.22
Compound (SMILES): COc1ccc(-c2c(Nc3nccs3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XHDQLHXXASZGOK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.58, ALogP 6.23, HBA 7, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): CC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: SXEWILOGQRBQJB-ZOWXZIJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 250.34, ALogP 3.05, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COC[C@@H]1NC(=O)c2sccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: DHPIVZMQPZKVHK-GDCCIXDYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 601.72, ALogP 2.03, HBA 9, HBD 3, PSA 144.59, QED 0.39
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnoc4)cc3s1)CCNC2
InChIKey: FPDGUPVSIGMWGN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 483.62, ALogP 3.89, HBA 9, HBD 3, PSA 101.31, QED 0.31
Compound (SMILES): CC(C)(O)Cn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: GVFYFXFHOOSHAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.47, ALogP 1.9, HBA 10, HBD 1, PSA 123.26, QED 0.52
Compound (SMILES): O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1
InChIKey: QQFNQVLOQSMKOM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.5, ALogP 2.92, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXFXQOCCGDCIHC-HACKIENRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1721.07
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nccc(C(F)(F)F)n4)CC3)n[nH]c2N1
InChIKey: IVJHCMCSSZLVJD-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2nccnc2C(N)=N1
InChIKey: MOKMVNJIQFEFGZ-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: HTRF FRET Assay:   Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP Swedish mutant peptide substrate (QSY7-APPswe-Eu): QSY7-EISEVNLDAEFC-Europium-amide.A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contains an N-terminal QSY7 moiety that serves as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence is low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme. Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors is manifested as a suppression of 620 nm fluorescence.
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.41, ALogP 2.31, HBA 7, HBD 2, PSA 129.94, QED 0.69
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: ADCLIGYIOGFSIW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.36, ALogP 2.72, HBA 7, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CCc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: WFHMYKDPZFLJNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.45, ALogP 3.1, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1
InChIKey: FKDKWTYTULXXLX-SPWOZAQASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 933.49, ALogP 6.77, HBA 9, HBD 3, PSA 177.28, QED 0.14
Compound (SMILES): COC[C@@H]1NC(=O)c2ccccc2OCCOCCOCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: ILNYPSIWHKAQNC-PXSDZQOHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 627.69, ALogP 0.44, HBA 10, HBD 3, PSA 163.05, QED 0.35
Compound (SMILES): COc1ccc(N2CCC3(CCN(c4ncccc4C)CC3)C2=O)cc1Cl
InChIKey: KBNXIVSVORFTMY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.9, ALogP 4.08, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)C
InChIKey: ONDXZBZHHVYLCP-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 717.77, ALogP 3.29, HBA 10, HBD 6, PSA 242.91, QED 0.04
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: NQGAZNWSUPTLIO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.4, ALogP 2.37, HBA 5, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): Cc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIKey: GSRVXGNNIQFHOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.39, ALogP 2.37, HBA 7, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(c2)CCC3)cc1
InChIKey: XQPHURRGGWDSKW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)C3C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KRKSUCBPBQHZSQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.42, ALogP 2.57, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H]5NCC[C@@H]54)cc3)sc2n1.Cl
InChIKey: IGUCPBZHASWPSR-HLRBRJAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): COc1ccc(-c2c(CNc3nc[nH]n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: WDBOPWQEJPBGQR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 489.54, ALogP 4.76, HBA 7, HBD 3, PSA 112.99, QED 0.3
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1.Cl
InChIKey: MCALPHJHAPEPMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.4, ALogP 3.51, HBA 5, HBD 0, PSA 47.73, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: FIGDYIJYOZCGNZ-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His10-tagged BACE1 using Mca-SEVNLDAEFRK(Dpn)RR-NH2 as substrate measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CTIBSOFYGIAEHU-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 835.96, ALogP -3.66, HBA 11, HBD 11, PSA 334.65, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: CUGSFKUBVGCXLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 380.43, ALogP 2.05, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: OSSUXLNEXORTJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.38, ALogP 1.82, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Cl)ccc21
InChIKey: XNPXEYNYCNVUJN-QYQHSDTDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 262.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 511.99, ALogP 4.51, HBA 5, HBD 3, PSA 133.96, QED 0.45
Compound (SMILES): CCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: HJWSLDFYCQJXLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.55, ALogP 4.7, HBA 5, HBD 1, PSA 77.19, QED 0.52
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3n(C)c2=O)ccc1-n1cnnn1
InChIKey: ZYRBLUKZNNSUGM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.84, ALogP 2.79, HBA 8, HBD 1, PSA 86.86, QED 0.56
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: ZTANNWSMDBVHDS-RSLIBYSRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1035.72
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCNCC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: ICQDWJVYQGGGBI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.85, ALogP 4.05, HBA 5, HBD 1, PSA 47.79, QED 0.75
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: JRPGMFMGMWNZJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.5, ALogP 3.17, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C3(O)COC3)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCCCC2)cc1
InChIKey: YNUOXCBOVOHEFS-OIKPOIBNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 741.87, ALogP 0.68, HBA 12, HBD 4, PSA 232.98, QED 0.22
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: KZZAMIJUEJAEBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 1.97, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2)c1
InChIKey: PTOVOAJZRWYLQM-SFHVURJKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 327.45, ALogP 3.58, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccc(Oc2ccc(NS(C)(=O)=O)cc2-c2cn(C)c(=O)c3cncn23)cc1
InChIKey: CZMAPUFEWHLWER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.56, ALogP 4.14, HBA 9, HBD 1, PSA 120.73, QED 0.37
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIKey: PIFQMGNPBKIDAY-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.32, HBA 6, HBD 2, PSA 107.83, QED 0.71
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)F)cc21
InChIKey: MKVDFJCWBNHRMQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 435.47, ALogP 4.34, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: UOQQUIRKJNHOCW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat PC12 cells by radioligand binding assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.81, ALogP 3.29, HBA 5, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: ZBVYBUHKRRIXLL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIKey: WQUMCIJBZDIUPT-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)c(F)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: NWSNTHBWLOWZRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 2.86, HBA 5, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: OXQWVPLCDFYYSY-HQWAEFACSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 658.84, ALogP 5.23, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2C(F)F)n1
InChIKey: VDTWKKPUTHLUCL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.33, ALogP 1.87, HBA 5, HBD 2, PSA 92.67, QED 0.89
Compound (SMILES): CCCCCCCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: COSBICULVLGRCN-VAWYXSNFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from recombinant human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.2, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIKey: IAOICZAENMLTOU-MFOYZWKCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibit Human Recombinant Assay: Human recombinant SSAO/VAP-1 amine oxidase activity was determined using the coupled colorimetric method as described for monoamine oxidase, copper-containing amine oxidases and related enzymes (Holt A. and Palcic M., A peroxidase-coupled continuous absorbance plate-reader assay for flavin monoamine oxidases, copper-containing amine oxidases and related enzymes. Nat Protoc 2006; 1: 2498-2505). Briefly, a cloned cDNA template corresponding to residues 34-763 of human SSAO/VAP-1, and incorporating a mouse Ig kappa (κ) signal sequence, N-terminal flag epitope tag and tobacco etch virus (TEV) cleavage site, was assembled in a mammalian expression vector (pLO-CMV) by Geneart AG. This vector containing human SSAO/VAP-1 residues was transfected into CHO-K1 glycosylation mutant cell line, Lec 8. A clone stably expressing human SSAO/VAP-1 was isolated and cultured in large scale. Active human SSAO/VAP-1 was purified and recovered using immunoaffinity chromatography. This was used as the source for SSAO/VAP-1 activity. A high-throughput colorimetric assay was developed using either 96 or 384 well format. Briefly, in a standard 96 well plate assay 50 μL of purified human SSAO/VAP-1 (0.25 μg/mL) in 0.1 M sodium phosphate buffer (pH 7.4) was added into each well. Test compounds were dissolved in DMSO and tested in a Concentration Response Curve (CRC) with 4-11 data points, typically in the micromolar or nanomolar range after incubation with human SSAO/VAP-1 for 30 min at 37° C. After 30 min incubation, 50 μL of the reaction mixture containing 600 μM benzylamine (Sigma Aldrich), 120 μM Amplex Red (Sigma Aldrich) and 1.5 U/mL horseradish peroxidase (Sigma Aldrich) prepared in 0.1 M sodium phosphate buffer (pH 7.4) were added to the corresponding well. The fluorescence unit (RFU) was read every 2.5 min for 30 min at 37° C. excitation 565 nm and emission 590 (Optima; BMG labtech).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.52, ALogP 3.38, HBA 5, HBD 2, PSA 105.63, QED 0.58
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3c(-c4cnc(N)nc4)c[nH]c3c(F)c2Br)C1=O
InChIKey: QDVJEADPBOLMJB-JYOAFUTRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.28, ALogP 3.77, HBA 6, HBD 2, PSA 104.97, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: MMTWFUMOIHDRPF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.46, ALogP 3.83, HBA 5, HBD 3, PSA 92.59, QED 0.45
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIKey: WNDRJLSKKZLEDF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.9, ALogP 3.13, HBA 6, HBD 2, PSA 115.56, QED 0.49