lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: ZMWHSFRHKNELAF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.38, ALogP 5.91, HBA 5, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)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)cc1
InChIKey: CSZQCVUJYVGECW-JHHXQTBCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.88
Compound (SMILES): C=CCNC(=S)NNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZNKBYJMHBTUJRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.44, ALogP 3.09, HBA 3, HBD 3, PSA 48.98, QED 0.46
Compound (SMILES): O=C(O)[C@@H](O)CO
InChIKey: RBNPOMFGQQGHHO-REOHCLBHSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 106.08, ALogP -1.58, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF)[C@@H](C)O
InChIKey: PMYPNFBIBCZGNI-SBFOQGNTSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 510.52, ALogP -1.4, HBA 7, HBD 6, PSA 191, QED 0.17
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)n(C)c2c1
InChIKey: IJWQFQTVUNUINJ-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 628.17, ALogP 7.12, HBA 6, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCOC(c3ccccc3)C2)C1
InChIKey: GORVTIVALOJRKC-GICMACPYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.32, HBA 4, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(O)(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZFIPISBFKFMSDG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.37, ALogP 1.05, HBA 7, HBD 2, PSA 108.52, QED 0.64
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: FQUBTLMSWPIBBP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.8, ALogP 4.66, HBA 5, HBD 1, PSA 52.61, QED 0.73
Compound (SMILES): CCS(=O)(=O)Oc1ccc(-c2sc3cc(OS(=O)(=O)CC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: HKSCYMBRWDHPOE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 657.83, ALogP 6.12, HBA 10, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)c(-c5cc(OC)cc(O)c5C(=O)O)c4c23)c1
InChIKey: UWZXDTUKNCSHTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 558.54, ALogP 6.28, HBA 9, HBD 5, PSA 166.89, QED 0.15
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1N
InChIKey: FUHUKPVSBLOKHW-NZURWCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.49, ALogP 3.99, HBA 6, HBD 2, PSA 116.47, QED 0.48
Compound (SMILES): CNC(=O)N1CCc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc21
InChIKey: AZLDQJBKTXXMNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.58, ALogP 2.88, HBA 6, HBD 2, PSA 121.52, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VGCPLOYEJJBUIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 598.67, ALogP 5.13, HBA 8, HBD 1, PSA 93.23, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: RKGMGDXGZDVJJE-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 416.51, ALogP 4.63, HBA 6, HBD 3, PSA 87.14, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: JMYRLLDWQJZCBL-MDAOHFTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 688.83, ALogP 5.41, HBA 6, HBD 3, PSA 165.66, QED 0.06
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZYHIZDPUWXINSW-TUKHAALXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 739.1, ALogP 9.4, HBA 5, HBD 3, PSA 121.8, QED 0.1
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)CO)cc21
InChIKey: UMTQRFLJCXVMAE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.5, ALogP 3.7, HBA 5, HBD 3, PSA 87.38, QED 0.37
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4cccnc34)cnc12
InChIKey: LSRDHJRTPDBGIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.44, ALogP 4.29, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: PKVHZOTWYMZSHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.26, ALogP 6.52, HBA 9, HBD 4, PSA 117.76, QED 0.14
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)Nc2cn(C)c(=O)c3ccccc23)cc1Cl
InChIKey: MUEMPWSKFXVZBU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.85, ALogP 3.88, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): NCc1sc2ccccc2c1Cl
InChIKey: UAJSRZAWRKEBLG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 197.69, ALogP 3.01, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4cccnc4C)nn3C)c2c1
InChIKey: XOOOVBIJTLNDTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.37, ALogP 2.9, HBA 7, HBD 0, PSA 74.95, QED 0.57
Compound (SMILES): CCCn1nnc(O)c1CC(N)C(=O)O
InChIKey: USYLWLCSVZBRGM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 214.22, ALogP -0.65, HBA 6, HBD 3, PSA 114.26, QED 0.6
Compound (SMILES): CCCCCCCC(C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: WODFTDUWTSIUTP-OCEBHWSSSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of GOAT (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.51, ALogP 4.12, HBA 5, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): CCCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: FSGWPSLYTDNGGS-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 230.25, ALogP 1.58, HBA 5, HBD 2, PSA 97.16, QED 0.61
Compound (SMILES): Fc1ccc(Cn2c(NCc3ccco3)nc3ccccc32)c(F)c1
InChIKey: OAYASNFOXGLCMJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.35, ALogP 4.57, HBA 4, HBD 1, PSA 42.99, QED 0.58
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: LFZZWLQUPGYKQB-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 629.63, ALogP 4.57, HBA 8, HBD 1, PSA 85.73, QED 0.27
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIKey: CIVCDPOSKOSHCW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.02, ALogP 5.66, HBA 5, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): NCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: WULJYEVSNWBPFW-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 365.51, ALogP 3.4, HBA 6, HBD 1, PSA 59.97, QED 0.77
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CC(=O)Oc3cccc(CC(=O)O)c3)c2)cc1
InChIKey: VUDDWKQGYZRKCB-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 643.6, ALogP 5.47, HBA 8, HBD 4, PSA 174.12, QED 0.08
Compound (SMILES): Cc1ccc2c(c1)OC[C@](C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: AXOMYVRKJFDZJX-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.48, ALogP 2.17, HBA 6, HBD 1, PSA 102.01, QED 0.8
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cccc(Br)c23)nc2c1CCCC2
InChIKey: HDPKFKWBVMIZEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.34, ALogP 3.37, HBA 4, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: VPAFDEDTWDQIJF-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 613.99, ALogP 6.1, HBA 7, HBD 1, PSA 76.3, QED 0.26
Compound (SMILES): Cc1cn2c(cc(C)c3c(N)c(C(=O)NC4Cc5cccnc5C4)sc32)n1
InChIKey: BAYRNIMPWMTFSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.47, ALogP 3.04, HBA 6, HBD 2, PSA 85.31, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YLGJDOPFTMXBLO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 542.59, ALogP 2.15, HBA 8, HBD 2, PSA 133.39, QED 0.37
Compound (SMILES): COc1ccc(CNc2nn(C3CCCC3)c3ccccc23)cc1
InChIKey: YYFZRGYOWKLLDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.77, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): O=C(C1CCN(c2cccnn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: AMQNDBREMDCFAT-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.41, ALogP 2.65, HBA 5, HBD 0, PSA 61.69, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: HBDAKAAARJLQFK-MQKGHYHGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.61, ALogP 4.76, HBA 5, HBD 2, PSA 93.21, QED 0.31
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@@H]5CCCO5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: ZQNLSYAFNSXFET-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.53, ALogP 3.59, HBA 6, HBD 3, PSA 101.04, QED 0.58
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CC[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SLAABAYQWXOBHL-MBWAXISGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 844.22, ALogP 8.35, HBA 7, HBD 4, PSA 150.03, QED 0.17
Compound (SMILES): Cc1cc(N(c2nccc3occc23)C2CCCC2)ccc1-c1c(C)ncc2nccn12
InChIKey: RQILOYKDXOGAOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.52, ALogP 6.24, HBA 6, HBD 0, PSA 59.46, QED 0.34
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCN(C)CC3)CC2)c2ccccc2)CC1
InChIKey: CRXHJJIAIQAMPB-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.65, ALogP 1.7, HBA 6, HBD 0, PSA 25.43, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(F)cc3)ncn2)c1
InChIKey: LBBSGHVXVSKJLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 363.4, ALogP 4.1, HBA 5, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COC(=O)c1sc2nc(C)c(C(=O)N3CCOCC3)cc2c1N
InChIKey: VIQYBMKYRDRCGP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 1.45, HBA 7, HBD 1, PSA 94.75, QED 0.83
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: UDWAUOLZSLSJDW-INIZCTEOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 456.68, ALogP 5.51, HBA 6, HBD 2, PSA 57.26, QED 0.47
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCCc1ccccc1)C(=O)O
InChIKey: FFLMJKGHLKUKDV-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.7, ALogP 3, HBA 8, HBD 4, PSA 159.19, QED 0.19
Compound (SMILES): C#CCOc1cc(N(CC)CC)ccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: PGQKYRBCFJSQLV-XQNSMLJCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 921.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.52, ALogP 2.81, HBA 5, HBD 1, PSA 84.99, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2cccc(C(F)(F)F)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: LKBCGGCUZHHLMH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 17.42 nM (pChEMBL 7.760000228881836)
Descriptors: MW 439.4, ALogP 5.34, HBA 6, HBD 0, PSA 77.09, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1
InChIKey: XZYGOUZJAPIXGN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccccn4)nc3)c(O)cc2Br)C1=O
InChIKey: DLBIZCVGHQBNEB-WSVATBPTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.35, ALogP 4.25, HBA 8, HBD 1, PSA 105.51, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: BCQXILHHRAEBLY-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 226.69, ALogP 2.91, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2cc[nH]c2c1=O
InChIKey: WUNZQLHREXLEQA-BTTYYORXSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 387.48, ALogP 2.99, HBA 6, HBD 2, PSA 92.25, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=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(C)(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](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: DLSWIYLPEUIQAV-CIIFZSTISA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin immobilized on AR2G biosensor assessed as dissociation constant incubated for 3 mins by BLI assay
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 4113.64
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(c1cnn(-c2cc3nccn3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: KFJDYDCTPBSYNX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.33, ALogP 1.62, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): COCCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O
InChIKey: DXWOHDLHXHHGLH-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 1957 nM (pChEMBL 5.710000038146973)
Descriptors: MW 560.67, ALogP 2.05, HBA 9, HBD 2, PSA 131.47, QED 0.2
Compound (SMILES): CCOC(=O)c1ncsc1Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OC)cc1
InChIKey: MZMBSXYHFXQNOC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 563.64, ALogP 6.41, HBA 9, HBD 2, PSA 110.61, QED 0.21
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12
InChIKey: LSJQHYYOYUENNJ-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 384.89, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nc2ccccc2n1C
InChIKey: KGOOREPKBVDWJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538, ALogP 6.15, HBA 9, HBD 1, PSA 91.16, QED 0.14
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC)c(F)c3)c2cc1OC
InChIKey: FRCCFKSQPXBZTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.51, ALogP 4.99, HBA 7, HBD 1, PSA 95.98, QED 0.38
Compound (SMILES): CCN(c1ccc(-c2c(C)oc(C)c2C(=O)O)cc1NC(=O)Nc1cccc(C)c1)C1CCCCC1
InChIKey: GIGRYRCRELTDOM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.62, ALogP 7.37, HBA 4, HBD 3, PSA 94.81, QED 0.32
Compound (SMILES): CN(C)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: FUAOJZPZOKDADM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.57, ALogP 2.33, HBA 7, HBD 3, PSA 86.52, QED 0.56
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C)cc2)CC1
InChIKey: SAKPNVZTNJAFLP-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 239.36, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate-3 by fluorescence assay
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccccc2C#N)CC1
InChIKey: IDKREZLUCBUQSX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.48, ALogP 2.75, HBA 6, HBD 0, PSA 73.37, QED 0.81
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nnnn2c1)c1ccccc1
InChIKey: VTKCYVDDQNEHNC-UKFCVPMUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 396.45, ALogP 4.59, HBA 5, HBD 1, PSA 80.38, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: ICTOQALMBSJMFA-VLJVSFDDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2358.78
Compound (SMILES): C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1
InChIKey: HQQPNJNVOJSPIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 348.36, ALogP 2.71, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)nc43)c2)[nH]1)C(C)C
InChIKey: IGWBZBUBCLIFHU-QMMMHVTISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 769.93, ALogP 6.32, HBA 10, HBD 4, PSA 187.53, QED 0.13
Compound (SMILES): NCc1ccc(COC(=O)NC2CC(=O)NC2=O)cc1.O=C(O)C(F)(F)F
InChIKey: PLLXGRIWWSZEMJ-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.28, ALogP -0.21, HBA 5, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: QFTHJWPUKORXPM-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.8, ALogP 2.12, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): C[C@@H](C(=O)N1CCCC1)N(C)C(=O)CCCc1ccccc1
InChIKey: GRMQBHLLBKYGTF-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 302.42, ALogP 2.48, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1ccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C(N)=O
InChIKey: NPZSGRUZVAYBLT-IKEGABRUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 542.6, ALogP -0.83, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): CCNC(=O)c1cc(-c2cnn3cc(-c4cnn(C)c4)cnc23)cs1
InChIKey: VMVRWXBRGRRERO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.42, ALogP 2.61, HBA 7, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cc1nnc2sc(C(=O)NC3COC3)c(C3CC3)c2c1C
InChIKey: XDDPQHLJURQVCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 2.31, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)CCc3ccccc3)cccc12
InChIKey: OIGNFVHAKIWODB-NDEPHWFRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.72, ALogP 5.22, HBA 4, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): CCC[C@H]1CC[C@H](N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1
InChIKey: ZCIZKXJBEHMMAB-KESTWPANSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.67, HBA 9, HBD 0, PSA 96.63, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC(F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FYUQDMHKLUDXBG-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.38, ALogP -0.01, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3cccc(C)c3oc2=O)cc1OC
InChIKey: YSSMFDCNHKVZSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: NGERANTYJBWJKM-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.4, ALogP 3.18, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): O=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(F)cc1
InChIKey: IBTQNXVJBPKEQU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.41, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): COc1ccc(F)c(CNC(C)=O)c1
InChIKey: VVRLPTYPERQYHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 197.21, ALogP 1.47, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: BUWOYLMMLYDJLI-QCCGTXRUSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 353.42, ALogP 0.93, HBA 6, HBD 1, PSA 94.11, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VZOYKZSGYKVMTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.65, ALogP 3.51, HBA 8, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)nc34)CC2)CC1
InChIKey: KAGIUJHJQROBJI-RUCARUNLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.57, ALogP 2.48, HBA 11, HBD 2, PSA 137.12, QED 0.55
Compound (SMILES): CCCCCCn1cc(O)c(=O)cc1COC(=O)[C@@H](N)Cc1ccccc1
InChIKey: YYFGOTXRWISRGI-SFHVURJKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in monophenolase activity
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.47, ALogP 2.75, HBA 6, HBD 2, PSA 94.55, QED 0.49
Compound (SMILES): Clc1cccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIKey: KJLWOPFHIVZPST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.85, ALogP 3.96, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3ccc(C#N)cc3)C(C)C)c2n1C
InChIKey: XEIHJFHPVDGMGS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.43, ALogP 6.81, HBA 6, HBD 1, PSA 66.11, QED 0.31
Compound (SMILES): CC(=O)NC1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: CVQVNGLJRVYAAY-IBGZPJMESA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 518.56, ALogP 3.88, HBA 5, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(CCN1CC2CCC2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: JYJAHTDEMUJPDZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.61, ALogP 3.74, HBA 7, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): NCc1cc2ncccc2[nH]1
InChIKey: MOXYTDCSLMGIAY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63