lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)NC)cc3)ccc21
InChIKey: BKDSPWFCFNBDEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 421.52, ALogP 3.65, HBA 4, HBD 2, PSA 80.2, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5ccc(CN6CCC(N(C)C)C6)c(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: BIMOMBRKBARWLJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 799.9, ALogP 5.68, HBA 10, HBD 2, PSA 133.38, QED 0.21
Compound (SMILES): Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1
InChIKey: BQUDXGJMHGBKEK-ATVHPVEESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.48, ALogP 3.94, HBA 5, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): Nc1ccc2oc3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: CIWNVSJAFYWRQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.23, ALogP 4.94, HBA 4, HBD 2, PSA 64.08, QED 0.5
Compound (SMILES): Oc1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1
InChIKey: HRLBMFYCQTZRNE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 287.32, ALogP 3.77, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: IPRTVRBMOGEPMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.66, ALogP 3, HBA 6, HBD 0, PSA 100.85, QED 0.48
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: JWZAQUXBYYOGFA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 483.04, ALogP 3.66, HBA 6, HBD 1, PSA 39.57, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)Cn2ccc3ccccc32)cn1
InChIKey: CMDOSIDDAJJPMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.29, ALogP 2.01, HBA 4, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@@]3(CC2)CC(C)(C)CCO3)cc1
InChIKey: CMPKJKGUDNBYPM-PGCGBBBBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.62, ALogP 6.09, HBA 3, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: KPZVGRDVOYCKEJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.42, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(N2C[C@H](N3CCN(c4ncccn4)CC3)CC2=O)c1
InChIKey: KRTLYJDCOZBDAH-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 2.91, HBA 6, HBD 0, PSA 65.46, QED 0.63
Compound (SMILES): O=C([C@@H]1COCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: WBXFAFRKSJCJRC-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 446.38, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1
InChIKey: BCBOSJKHVGJHKV-VQIMIIECSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.43, ALogP 3.13, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): c1ccc2c(NCCCCC[Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RFJOKGIIFYOSLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 613.75
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F
InChIKey: DQYBUJCFNSRZJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.49, ALogP 3.62, HBA 6, HBD 2, PSA 100.09, QED 0.47
Compound (SMILES): COc1cccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)c1OC
InChIKey: ASNBCMDJKIZLOU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.66, ALogP 5.32, HBA 10, HBD 1, PSA 95.34, QED 0.22
Compound (SMILES): O=C(NCCCCCCCCn1nnc(-c2ccccc2)n1)Oc1ccccc1
InChIKey: JQUWJTFVPSCGJY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-yl-butanamide as substrate after 60 mins by RP HPLC based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.49, ALogP 4.47, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: AIVYZCJXXLBOGY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.51, ALogP 5.37, HBA 10, HBD 5, PSA 166.89, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4cccc(Cl)c4)c3c2c1
InChIKey: OICVFHJYMOMCRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 353.77, ALogP 5.15, HBA 5, HBD 1, PSA 81.2, QED 0.4
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccc(C4CC4)cc32)cc1Cl
InChIKey: IBAYUVSRYOMLKC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 384.89, ALogP 4.16, HBA 4, HBD 1, PSA 33.09, QED 0.73
Compound (SMILES): CC1CCCN1c1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: XXIBECKTKIWVQZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 296.33, ALogP 2.43, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(Br)ccc3n2)c1
InChIKey: FMFLTZCIXAKGOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.21, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Fc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: GSZFPZYOECIGGH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): Clc1ccccc1-c1noc2c1CCNCC2
InChIKey: YCPQBLMFNGQJCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: KHYNHIQRAYDURO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.66, ALogP 5.46, HBA 7, HBD 1, PSA 90.29, QED 0.36
Compound (SMILES): COc1ccc2ncc(CN3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: JSWDZRRIXQFWQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 466.58, ALogP 2.64, HBA 7, HBD 0, PSA 67.37, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])cc1NC(=O)c1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)[O-])cccc5c4S(=O)(=O)[O-])ccc3C)n(C)c2)cn1C.[Na+].[Na+].[Na+].[Na+]
InChIKey: OCQIJUNKYFUODV-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 1143.18
Compound (SMILES): CCCCCCN(C)C.CCCCCCN(C)C.CCCCCCN(C)C.CCCCCCN(C)C.C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: MQXAFKCSHOOPDN-DLULJLDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1017.15
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIKey: KYWFTRBXRYTSGP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 435.44, ALogP 5.11, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: GYAJTVPZDIYAOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 390.41, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N\N(c1ccccc1)c1ccccc1
InChIKey: QGDIQJBZLPRZSM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 397.36, ALogP 5.08, HBA 4, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)cc2N1C1CCCC1
InChIKey: OLNZGNDZUGYCSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 389.5, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIKey: MPWDYYRJUCIVDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.67, ALogP 3.92, HBA 5, HBD 2, PSA 84.15, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)cc1
InChIKey: JPEBHFDPUUEBJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): CC(O)CNc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCCO3)c2n1
InChIKey: OKHJRHFBOMASNR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.34, ALogP 3.82, HBA 8, HBD 3, PSA 97.12, QED 0.53
Compound (SMILES): CCNC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIKey: IVXGNVULOGVPQG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.83, ALogP 2.29, HBA 5, HBD 2, PSA 97.39, QED 0.81
Compound (SMILES): CN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIKey: TYFGKHSNXGTUHE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 466.68, ALogP 2.82, HBA 8, HBD 4, PSA 94.37, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(CC(c3ccccc3)c3ccc4c(c3)OCO4)s2)cc1
InChIKey: RASKKVDOXYMFRG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 501.56, ALogP 4.91, HBA 7, HBD 2, PSA 110.64, QED 0.34
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cc(CCC(=O)O)ccn1
InChIKey: KEQSTBYHFUWBLB-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1
InChIKey: GQIZZKNJQGWEHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.43, ALogP 2.51, HBA 8, HBD 3, PSA 139.74, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: BPWWVJIOONNLBJ-HEELVUSBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2007.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-HZWOCANUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1117.36
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3c(F)cccc3OC)n2)cc1C(N)=O
InChIKey: HHCOUYYRWHXUAC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 386.36, ALogP 3.28, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): NCCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UDOUBBQTHDACPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.65, ALogP 4.06, HBA 9, HBD 3, PSA 106.15, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: UOBBQTAFLZYTTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.38, ALogP 3.82, HBA 6, HBD 1, PSA 89.89, QED 0.54
Compound (SMILES): CCC1Cc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n2C1
InChIKey: UGRAFLUUHGUBAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(F)ccc2F)OC1=O
InChIKey: CHUZQZHDBAVWSO-WIRORWGXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.42, ALogP 5.96, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): CS(=O)(=O)C(F)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: ZOYZFTSLCZYTBR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.4, ALogP 1.99, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)Nc1ccc2c(c1)OCO2
InChIKey: ZAZQLEASMKQCMT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.35, ALogP 3.21, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3ccccc3O)cc12)C1CCCCC1
InChIKey: HBGIQICHLJLQQW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.4, ALogP 3.85, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): COc1ccc(-c2cncc(NS(=O)(=O)c3cc(Cl)ccc3OC)c2)cc1
InChIKey: GSJUYLFAODJCMV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.88, ALogP 4.22, HBA 5, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): c1csc(CNc2ccc3nsnc3c2)c1
InChIKey: VEKMOMFCKATZHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 48260 nM (pChEMBL 4.320000171661377)
Descriptors: MW 247.35, ALogP 3.36, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)ccc1CC(O)c1ccc(-c2ccncc2)cc1
InChIKey: HJSYXEXCWPMCRT-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.24, ALogP 4.7, HBA 4, HBD 1, PSA 76.26, QED 0.5
Compound (SMILES): c1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: CWCOSSAMGYKZCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 213.28, ALogP 1.76, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): NC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: KYFVQTLQFWOEDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@H](O)CN)C2)c1
InChIKey: IIIBTAZKWKWKNG-NIMHCUBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.65, ALogP 3.33, HBA 6, HBD 4, PSA 125.12, QED 0.33
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNCC3)C2)c1
InChIKey: DXYLBNWMGGPYGS-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 539.69, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCc1c2cc(C(F)(F)F)ccc2n2cc(Cc3ccccc3)[nH]c(=O)c12
InChIKey: PRCMEBOIYCUAHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.37, ALogP 4.95, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): CCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: BQFXCCNHGAEHME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.36, ALogP 1.28, HBA 5, HBD 2, PSA 76.02, QED 0.82
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIKey: IZBZVYNURRQABH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 728.79, ALogP 5.47, HBA 10, HBD 1, PSA 110.39, QED 0.23
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VUJDQFMVYQWPLG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 541.58, ALogP 4.02, HBA 8, HBD 1, PSA 101.42, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1
InChIKey: NAXNSUPRCUTVTP-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.84, ALogP 3.6, HBA 6, HBD 3, PSA 103.37, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
InChIKey: JKOASNLADJSLBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.5, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(C)(=O)=O)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OXYUFTIDAUNJGP-KEWDJMNSSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556.66, ALogP -1.23, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
InChIKey: QKXFADNZXOBAQQ-DIEBFMLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.59, ALogP 1.81, HBA 9, HBD 2, PSA 144.27, QED 0.33
Compound (SMILES): Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1.Cl
InChIKey: PXSSIGDXYBZRJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.36, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIKey: PEHQJHHHTXOGJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IWYNXYAHPBWZFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.56, ALogP 4.51, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccncc3)cn2)s1
InChIKey: HPZRLOGUDCHKMH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2c1OCCO2
InChIKey: NNVKSALIQZOGHN-YLJYHZDGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.53, ALogP 2.13, HBA 8, HBD 1, PSA 102.86, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: LPZMPIQUFFANFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.54, ALogP 1.45, HBA 12, HBD 1, PSA 124.88, QED 0.38
Compound (SMILES): N#Cc1ccc(CNC(=O)CC2c3ccccc3-c3cncn32)cc1
InChIKey: OLILFIRTEFHTOZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 69440 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.38, ALogP 3.03, HBA 4, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): CC(=O)N1c2ccccc2N(C(=O)c2ccccc2)C[C@@H]1C
InChIKey: XISWKHNXRRASFZ-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.35, ALogP 3.09, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: VKYMIASYZYDIRX-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WUQYIVUPNJNGIT-SDNWHVSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 302.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.48, ALogP 4.06, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIKey: BQFJIAVSQQVSTN-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 481.52, ALogP 6.08, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCC2(O)CCNCC2)cc1
InChIKey: MMOIWXGERBDGKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.57, ALogP 3.94, HBA 5, HBD 2, PSA 62.45, QED 0.62
Compound (SMILES): COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1
InChIKey: HUBVEYIKTCVXBH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 5.52, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1OC
InChIKey: NXZFFFBXXILHEW-UKTHLTGXSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 61410 nM (pChEMBL 4.210000038146973)
Descriptors: MW 322.39, ALogP 4.38, HBA 5, HBD 0, PSA 55.14, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1
InChIKey: WWMNQUUPESIFRG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC
Measurement: Kd = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 411.44, ALogP 4.08, HBA 9, HBD 1, PSA 95.71, QED 0.47
Compound (SMILES): Cc1cc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(=O)O.[Br-]
InChIKey: PRQKTJHXBGJWRD-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 595.78, ALogP 9.36, HBA 2, HBD 1, PSA 46.53, QED 0.09
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCC4CCOCC4)nc32)c1
InChIKey: CTJVNYMXWRXBKI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 508.51, ALogP 4.56, HBA 8, HBD 3, PSA 105.57, QED 0.3
Compound (SMILES): COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: WHYIGHMTAVOOII-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.49, ALogP 4.02, HBA 6, HBD 1, PSA 77.24, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)c(Cl)c4)ccc23)cc1
InChIKey: IWZKMMHPJZPKAH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.27, ALogP 4.91, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): C[C@@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: GGGYBEYBWMPBOB-BXKMTCNYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 536.03, ALogP 3.58, HBA 7, HBD 3, PSA 116.68, QED 0.4
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(c2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: INXXRSNYXBXNJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 486.59, ALogP 4.45, HBA 4, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(C[C@@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: VKAISUQVURBGLZ-HXUWFJFHSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus A89 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.4, ALogP 2.85, HBA 8, HBD 1, PSA 111.9, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCOc1ccc(/C=C/C(=O)c3ccc(C)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: DXMOQFVAZKJXOO-GZTJUZNOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 627.74, ALogP 7.15, HBA 7, HBD 1, PSA 89.99, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN)cc2c1OCC2)C(=O)O
InChIKey: OCNIGLQTGVSTKV-FQEVSTJZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 586.7, ALogP 2.06, HBA 8, HBD 7, PSA 209.72, QED 0.09
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccccc1O
InChIKey: PFFDIMOTUFQFJY-XODNFHPESA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human topoisomerase-2B after 2 hrs by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 507.52, ALogP 2.15, HBA 8, HBD 3, PSA 127.47, QED 0.33
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)ncc3F)cc2n1C(C)C
InChIKey: HLOKDQHOCMHLLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 493.52, ALogP 3.68, HBA 8, HBD 2, PSA 109.06, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: RWEPQEJSMDMESS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.48, ALogP 3.15, HBA 8, HBD 1, PSA 108.23, QED 0.47
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C(\C#N)C(=O)O)cc1
InChIKey: VPBTYPTXSANRNF-XDJHFCHBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.94, ALogP 6.14, HBA 5, HBD 1, PSA 88.14, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1
InChIKey: AMXSWGRIUVSMFM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.48, ALogP 3.14, HBA 5, HBD 2, PSA 79.26, QED 0.65