lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YFWJGRIQLIGYDX-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1634.84
Compound (SMILES): COc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1
InChIKey: UYWXDTRFWXMZPY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 583.78, ALogP 5.5, HBA 6, HBD 2, PSA 99.18, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HMQLPSCZBRTRMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 564.52, ALogP 6.39, HBA 6, HBD 2, PSA 87.97, QED 0.29
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NC(=O)OC)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: URUCSWRBZWPDRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.53, ALogP 5.01, HBA 6, HBD 3, PSA 114.45, QED 0.34
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cc(F)cc(F)c23)nc2c1CCCC2
InChIKey: IOYDCKAEKGCUHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 372.42, ALogP 2.89, HBA 4, HBD 2, PSA 61.02, QED 0.81
Compound (SMILES): Nc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: VZCBGEGPNOADKG-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.43, ALogP 3.62, HBA 6, HBD 1, PSA 68.68, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: IDNWCPOBBHGCML-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 750.64, ALogP 0.48, HBA 7, HBD 7, PSA 231.26, QED 0.11
Compound (SMILES): O=C(Nc1cccs1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YLTWPRUQABYKNH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of GST-tagged DENV3 NS2B-NS3 serine protease expressed in Escherichia coli BL21Gold(DE3) using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 5.06, HBA 5, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C(c1cnn(-c2nn3cc(F)cc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: CDENGVCSRQCHCR-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.35, ALogP 2.15, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4)CC3)C2)cc1
InChIKey: CYEDNGNZORFGTK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.62, ALogP 5.36, HBA 4, HBD 0, PSA 54.06, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NLZLHYBGPWJGPD-DIYCSECPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at Rluc8 fused human GLP1 receptor expressed in HEK293 cells assessed co-expressing GFP-tagged beta-arrestin1 assessed as increase in beta-arrestin1 recruitment after 20 to 40 mins by BRET assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3415.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(Cl)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: YVADPUXMVIIKCZ-RKMSMNQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 960.53, ALogP -1.26, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIKey: IYRRPBDRRHYOLY-AWEZNQCLSA-N
Target: Beta-lactamase OXA-10 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: P14489
Assay: Inhibition of Pseudomonas aeruginosa class D serine beta-lactamase OXA-10 expressed in Escherichia coli BL21(DE3) cells assessed as reduction in breakdown of cephalosporin FC-5 in presence of aqueous sodium bicarbonate after 10 to 300 mins by fluorescence method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.14
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIKey: KGWRWVLYGMASQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: QJGBVIDRASXRGH-UMMZYGFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 866.03, ALogP 4.44, HBA 9, HBD 7, PSA 213.75, QED 0.04
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cccc(OC(C)=O)c3oc2=O)cc1OC(C)=O
InChIKey: ZNJRRUZTEADZNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1
InChIKey: RWSPMGZHGVJTQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 483.98, ALogP 4.38, HBA 7, HBD 2, PSA 118.37, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCCC1
InChIKey: TZXKYABUDCYSOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 4.18, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCCCC1
InChIKey: QLADKQSPDYCWLO-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human recombinant alpha4beta2 nAChR incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 433.63, ALogP 4.93, HBA 6, HBD 0, PSA 37.19, QED 0.57
Compound (SMILES): O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F
InChIKey: ZKLQWWOVTJLLRS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by ELISA
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 436.49, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): COC[C@@H](C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: JENZFUYEUWQEJI-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.54, ALogP 1.92, HBA 9, HBD 1, PSA 146.98, QED 0.53
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N(C)CC4CCCNC4)cc3)sc2n1
InChIKey: ZTYWDJWORNMTEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 3.6, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): O=C(Nc1cnn2cccnc12)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: MJJOCVSZEMTHJQ-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 414.47, ALogP 3.75, HBA 6, HBD 2, PSA 105.04, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(=O)(=O)CCN(C)C)CC2)nc(N2CCOCC2)n1
InChIKey: HEYFQYABRWTUPK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 596.66, ALogP 1.73, HBA 12, HBD 0, PSA 128.04, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: KYSUEPWILKTYPX-FPDDQMOCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.61, ALogP 4.24, HBA 6, HBD 3, PSA 133.22, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VQFKOPZALUTGKJ-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 389.46, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2cc3cnccc3s2)n1
InChIKey: KDIDAORRLMVWGF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(C)CC3)CC2)n1
InChIKey: XFAMAZNNNBNPMO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 636.73, ALogP 0.69, HBA 13, HBD 0, PSA 125.29, QED 0.33
Compound (SMILES): COCCN1CCO[C@@H](COc2cc(-c3cnc(OC)c(NS(C)(=O)=O)c3)cc3c2COC3)C1
InChIKey: ISMBMSPGDHMMNB-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.58, ALogP 1.88, HBA 9, HBD 1, PSA 108.45, QED 0.53
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HBTAKNXWIBLHGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 604.18, ALogP 5.15, HBA 10, HBD 3, PSA 128.79, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: IFJIFMBAYYRQJT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.46, ALogP 4.78, HBA 7, HBD 1, PSA 91.29, QED 0.44
Compound (SMILES): CN(C)[C@H](CNC(=O)NCCc1cccs1)Cc1cccc2ccccc12
InChIKey: YXZNYPVTMLMXJQ-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 52.41 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.55, ALogP 3.92, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COc1cc(/C=c2\sc3nccn3c2=O)c(Br)cc1O
InChIKey: MDUPBQQPIGBGCX-WZUFQYTHSA-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 353.2, ALogP 1.78, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(OCCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: OHNKBDIKCQUZSK-FGZHOGPDSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.6, ALogP 4.36, HBA 6, HBD 3, PSA 121.11, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZKZDXOKYTXAKHF-DSCYDBDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1590.9
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WFTPJKAHWCRAND-KACGYERISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 940.16, ALogP 0.04, HBA 11, HBD 14, PSA 359.17, QED 0.03
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: XUGHJQRTNYRFEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.45, ALogP 3.85, HBA 7, HBD 2, PSA 123.94, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(C#N)cc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HMXRGVHVSTUPTM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: GOVWTPAWLWSPHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.87, ALogP 5.96, HBA 3, HBD 1, PSA 58.93, QED 0.34
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIKey: ONBRBMYKMJTIBM-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.36, ALogP 6.73, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)C(C)C
InChIKey: OWCXSVCCEWDGAW-QSVRLPQESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.9698 nM (pChEMBL 9.010000228881836)
Descriptors: MW 818.98, ALogP 6.48, HBA 9, HBD 5, PSA 194.87, QED 0.1
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: WUTPTCKMWDKNCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 549.66, ALogP 7.96, HBA 4, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CN(CCCCC13CCCc4cccc(c41)NC3=O)CC2
InChIKey: LWPRHAHYQCZEQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ncc(C)o2)c1
InChIKey: YQRPUCPLIICJIC-GOSISDBHSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.48, ALogP 2.5, HBA 6, HBD 3, PSA 124.77, QED 0.16
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: FNEOGVASAIQRGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Suv 39H2 Assay: Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Multidrop Combi. The plate was centrifuged at 1000 rpm for 1 min. Substrate mix (8 μL) containing radiolabelled 3H-SAM (final conc: 100 nM) and H3 Histone Peptide (final conc: 350 nM) was added to all wells using Multidrop Combi and centrifuged at 1000 rpm for 1 min. SUV39H2 (8 μL, final conc: optimized for each lot of the enzyme based on specific activity) was added by using the Multidrop Combi. The assay plate was centrifuged at 1000 rpm for 1 min. Assay buffer was used as background control, and incubated at room temperature for 3 hours. The reaction was stopped with 20 μL of 2.5 mg/mL Streptavidin SPA beads (final conc. 50 μg/well) in buffer using the Multidrop Combi and centrifuged for 1 min. The plate was loaded into the Trilux-Microbeta counter and a delayed read of 10 hours was made. The radioactive signal was measured at 1 min/well. Sinefungin and the internal standard compound were used as tool compounds to determine assay performance.
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.1, ALogP 5.05, HBA 8, HBD 0, PSA 71.78, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)CC2)cc1
InChIKey: ZTLKLIIMWKVDRO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system musing FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.63, ALogP 3.53, HBA 8, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cccc(Cl)c4)c3)sc2n1
InChIKey: LQZKOCKKMPXRLD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CIDHWNOGDZYKFM-OWIIGMFLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1839.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZJBIJTQERSNYDX-PCBJKIODSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 3658.17
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QQKFOZPCEKQATC-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.63, ALogP 6.98, HBA 3, HBD 2, PSA 48.49, QED 0.29
Compound (SMILES): CN1C[C@H](O)C[C@@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: VASMGUMQMAMBIP-DENIHFKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.55, ALogP 2.93, HBA 9, HBD 2, PSA 106.73, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: AVZRYPXPEUFYMW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.89, ALogP 3.64, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: CSFJVZLRNLQEMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.75, HBA 5, HBD 1, PSA 80.76, QED 0.64
Compound (SMILES): Cc1cn2c(N)c(Cl)cc(C(=O)NCC3CCNCC3)c2n1
InChIKey: OKFGYYBZAZENKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5-HT4 receptor (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 321.81, ALogP 1.61, HBA 5, HBD 3, PSA 84.45, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LVKHBAAMDMDCLC-GCOMSUROSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1632.78
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: WWRVXNJYDDALSK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 481.97, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)C1CC1
InChIKey: VOIHFCFHQFRMBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Positive allosteric modulation of 5HT2A receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-induced reponse after 6 to 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 212.25, ALogP 2.47, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: HAHQDEMAJARYLR-JHJVBQTASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.41, ALogP 3.17, HBA 4, HBD 3, PSA 86.99, QED 0.77
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: NVLGQWAGLGESRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 523.6, ALogP 6.81, HBA 6, HBD 1, PSA 59, QED 0.24
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: RQCQSMAAAMSVHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.43, ALogP 3.44, HBA 6, HBD 2, PSA 83.82, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: LQFYFXQHQLREOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.37, ALogP 3.29, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(OC(F)F)c(OC(F)F)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIKey: FBGVWTSIULXAAQ-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 662.68, ALogP 5.11, HBA 7, HBD 0, PSA 108.82, QED 0.22
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: VZKANYDYIVJBAM-OAQYLSRUSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 560.74, ALogP 5.08, HBA 7, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: AKQFVWUCZTWDKB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by flow cytometry
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): COc1cc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: ZLYCLXZZARPMGZ-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 524.58, ALogP 5.54, HBA 7, HBD 4, PSA 117.73, QED 0.11
Compound (SMILES): O=C(NCc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LRNXMLWCPDFTOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.49, ALogP 6.4, HBA 6, HBD 2, PSA 87.97, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: CTMCWKIBNPAFDM-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.39, ALogP 1.38, HBA 5, HBD 1, PSA 83.88, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LPVWBTOBABRDRM-SXBKAAQDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at Y4R in human HEK293T cells assessed as increase in beta-arrestin recruitment incubated for 30 mins by Hoechst 33342 dye based fluorescence analysis
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2380.84
Compound (SMILES): CCc1ccc(-c2coc3cc4oc(=O)c(-c5nsc(=O)o5)c(C)c4cc23)cc1
InChIKey: NVGKDFCDLXWIHR-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human THP-1 cell lysates using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 90 mins by fluorescence based assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.43, ALogP 5.15, HBA 7, HBD 0, PSA 86.45, QED 0.39
Compound (SMILES): C(=N/c1c2c(nc3ccccc13)CCCC2)\c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: HDBAZFWZBQLTKR-OOWNWPBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 604.75, ALogP 9.6, HBA 5, HBD 0, PSA 52.94, QED 0.14
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)c2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: QHCSULSRIUITGX-HDFQZRMESA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 613.67, ALogP 2.34, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: AGYDFKMUFFKWDW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 112.26 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.39, ALogP 5.66, HBA 7, HBD 0, PSA 62.46, QED 0.22
Compound (SMILES): COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@@H](C)O
InChIKey: QXDDTSFDBMUCQY-BGZSUBDMSA-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 by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 326.39, ALogP 0.86, HBA 7, HBD 3, PSA 104.81, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: FZEHZZNCMOVKFD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CCOC)cc21
InChIKey: ZJSBEOSXLIHSRA-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 7.300000190734863)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F
InChIKey: XGNJRHCWABFTEN-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.45, ALogP 4.46, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCN(CCC#N)C4=O)c2)cc1
InChIKey: UXVMPMXFBWOAAJ-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.61, ALogP 3.69, HBA 6, HBD 1, PSA 120.39, QED 0.53
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: BQWAXBJBNBKJNE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 642.65, ALogP 2.77, HBA 11, HBD 1, PSA 177.81, QED 0.15
Compound (SMILES): COc1cc(O)c2c(c1)OC(O)(c1ccc(OCc3ccccc3)cc1)CC2=O
InChIKey: OUAZLWHOOTXVCE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.41, ALogP 3.79, HBA 6, HBD 2, PSA 85.22, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)CC1CC(=O)O
InChIKey: QQGUOHQFMOOCJJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.25, ALogP 1.21, HBA 3, HBD 1, PSA 74.68, QED 0.64
Compound (SMILES): Cn1c(Oc2ccc(-c3ccc(Cl)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: WVQNVPZFGSIBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.75, ALogP 2.9, HBA 6, HBD 1, PSA 73.46, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: KJOWEZOEOWJCON-OSQUNABVSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP-2 receptor expressed in CHO-K1 cells assessed as cAMP induction by FRET assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3656.07
Compound (SMILES): CCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: GZTBIHKOACDZKW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.04, ALogP 4.75, HBA 6, HBD 1, PSA 94.47, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1
InChIKey: ZEOWTGPWHLSLOG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.51, ALogP 7.01, HBA 4, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YGYRFKPADNOZGF-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.54, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: ALFGGTAMJAANKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.64, ALogP 1.03, HBA 11, HBD 1, PSA 130.67, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: GICSNKOUACSLDL-BZNBEGEMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1641.9