lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(F)c1
InChIKey: VRYJQJFTHFUANP-HVNOCCFSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.31
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: SFKMAEBUVORILT-HQLLGYRWSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1673.86
Compound (SMILES): COc1cccc(Cc2ccc(-c3csc(N)n3)cc2)c1
InChIKey: VWUUQKCRXZNHDS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.4, ALogP 3.99, HBA 4, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): O=C(CCC1CCN(CC2CCCCC2)CC1)c1ccc2[nH]ccc2c1
InChIKey: JBJVWRHVBXWURS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.52, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1cnc(NS(=O)(=O)Cc2cccc(Cl)c2)c(O)n1
InChIKey: ZYKDUUXGSSDPSY-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 1.57, HBA 7, HBD 2, PSA 126.32, QED 0.76
Compound (SMILES): O=C(CCN1CC2(CNC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: LTWUFIXANFXNHW-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 440.6, ALogP 2.3, HBA 8, HBD 3, PSA 82.18, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccnc3)ccc12
InChIKey: IVCKZMNDWWTCBF-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.35, ALogP 3.01, HBA 5, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: SFWQQQZEEHWXOS-HUVRVWIJSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 723.92, ALogP -2.59, HBA 10, HBD 13, PSA 346.77, QED 0.03
Compound (SMILES): N#Cc1ccccc1N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIKey: DUJJENQXRPYECK-IBGZPJMESA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.8, ALogP 2.13, HBA 4, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1
InChIKey: GNYJRGBEUYVCKY-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): CCn1ccc2c(-c3cccc(C(N)=S)c3)cccc21
InChIKey: NFMLGDVYPWERBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.4, ALogP 3.96, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: VFCOQWDSMKTDCV-ZIAGYGMSSA-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 444.63, ALogP 4.18, HBA 7, HBD 3, PSA 75.28, QED 0.45
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(CC(=O)NS(C)(=O)=O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: CGKBIUCBZXMQCY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.4, ALogP 2.76, HBA 6, HBD 2, PSA 106.5, QED 0.53
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3)cc2)cc1CC(=O)O
InChIKey: QESREQQRKOXVGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 601.63, ALogP 6.91, HBA 6, HBD 1, PSA 86.35, QED 0.18
Compound (SMILES): N#Cc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc(Cl)ccn2)c1
InChIKey: BKPZJQVDACLSNN-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.88, ALogP 4.58, HBA 6, HBD 1, PSA 91.14, QED 0.59
Compound (SMILES): Cn1ncc(Cl)c1-c1coc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: XHJRBDCMLYCIII-SUMWQHHRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 420.85, ALogP 3.49, HBA 5, HBD 2, PSA 72.09, QED 0.68
Compound (SMILES): Cc1cc2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIKey: IUWHHNQVLYBBQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ncccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIKey: PLQAGVXEAUFWBY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 578.81, ALogP 4.11, HBA 8, HBD 3, PSA 81.24, QED 0.27
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: UOVFVUVQVCPPMU-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 417.48, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C1=NNC(=O)CC1
InChIKey: XIVRHAJXASAYOU-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 230.27, ALogP 1.97, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): Brc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1
InChIKey: QTLNDZISXAASHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.26, ALogP 4.24, HBA 8, HBD 0, PSA 90.73, QED 0.45
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC[C@@H]3CCC[C@H]32)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KFHZYOGBKPHXOF-VUXCNYFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 607.74, ALogP 5.98, HBA 7, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): CC1(C)C(=O)NC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: WAQDGAQGJZUJGL-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 477.55, ALogP 2.38, HBA 7, HBD 3, PSA 144.14, QED 0.48
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(N3CCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: ORALXZMWFFMYLU-TZBZESKCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse TSC1-/- MEF cells assessed as inhibition of S6 Ser240/244 phosphorylation incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 975.3, ALogP 6, HBA 13, HBD 3, PSA 206.51, QED 0.16
Compound (SMILES): CC1(c2ccc(C(=O)O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: MTFBNZRVTLRWBX-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.33, ALogP 2.31, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2[nH]ccc12
InChIKey: NCDWPFDFFKOCNQ-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.45, ALogP 3.94, HBA 5, HBD 4, PSA 119.58, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: PQOJWVHLJYMILK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.47, ALogP 5.27, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: ZIOMQRRFPWLXDN-XFMPKHEZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H] cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): C[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: GLZXNTQZIPGNHO-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 wild-type using FL-peptide substrate measured after 50 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 489.52, ALogP 2.74, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccccc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DUNBVMNFQXOUTD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 505.53, ALogP 4.75, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): O=Cc1cc([N+](=O)[O-])ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QXRNLSLFSCOKHJ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 3.15, HBA 10, HBD 0, PSA 139.59, QED 0.12
Compound (SMILES): CC1(Nc2nc(-n3ccc4ncccc43)nc3cnccc23)CC1
InChIKey: VVDYWIYCCVIFPE-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 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.37, ALogP 3.33, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZDYFNBCFKWFCQZ-UOYQFSTFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): CC1(C)c2ccccc2N(CCc2nnn[nH]2)c2ccccc21
InChIKey: SDVFRALKYDJJBZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 305.38, ALogP 3.22, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(F)c2)C1C1CCCCC1
InChIKey: JYUGBFRZTOEVBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.39, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4cccc(Cl)c4)cnc23)cc1OC
InChIKey: OEXXKYBYCCAYCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.83, ALogP 4.32, HBA 6, HBD 1, PSA 74.67, QED 0.57
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WZIZWWJSZUYFFQ-KUDTZEDSSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 2857.44
Compound (SMILES): Cc1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: BWDCGRPLZLJNMB-LJAQVGFWSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 559.66, ALogP 3.98, HBA 7, HBD 1, PSA 76.5, QED 0.35
Compound (SMILES): Cc1cc2ncn(CC(P(=O)(O)O)P(=O)(O)O)c2cc1C
InChIKey: LHHSPWONSLWNQK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 334.21, ALogP 1.33, HBA 4, HBD 4, PSA 132.88, QED 0.62
Compound (SMILES): Cc1csc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: GFVHWHJSAPNZOO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4ccc(Cl)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MOACCYXOUDORIR-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.93, ALogP 2.18, HBA 10, HBD 1, PSA 130.45, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIKey: WDHYNWGBCXHVOJ-AWEZNQCLSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.35, ALogP 1.59, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): O[C@@H]1c2nncn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: DGOLVHDXBFRZLF-CFVMTHIKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.33, ALogP 1.8, HBA 6, HBD 1, PSA 68.76, QED 0.74
Compound (SMILES): COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC
InChIKey: NLZKSDKLLNHWRO-RMKNXTFCSA-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 452.53, ALogP 4.09, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCC(C)C)c(C)c1
InChIKey: GLDQWEUCTAWYFE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.95, ALogP 6.99, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3c(C)cccc3s1)CCNC2
InChIKey: HWXNKCKLHNAACK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.48, ALogP 3.94, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccccn2)C1=O
InChIKey: ZHUVLOAXRULSIC-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.34, ALogP 1.6, HBA 5, HBD 1, PSA 103.16, QED 0.68
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: QZCDNQJOICYFFN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.37, ALogP 1.87, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CC(=O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: WUUYOSWFKTVHKJ-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.61, ALogP 3.6, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(c3nc4cc(OS(=O)(=O)c5cccc6cnccc56)ccc4[nH]3)CC2)cc1
InChIKey: JHOHOXYPNFKORV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 555.66, ALogP 4.96, HBA 7, HBD 1, PSA 108.49, QED 0.29
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: WTBVOEZPQDNBKG-IZKXYQSCSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 467.85, ALogP -3.62, HBA 14, HBD 6, PSA 238.03, QED 0.22
Compound (SMILES): CC(C)CCOc1ccccc1-c1cnc[nH]1
InChIKey: JNSFTESNPBHTNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 230.31, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12
InChIKey: DQXORJHBZHLLTE-SANMLTNESA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.71, ALogP 5.16, HBA 4, HBD 3, PSA 104.37, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UBRASLQCAYTTEB-KPOXMGGZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction in ghrelin octanoylation pre-incubated for 15 mins before substrate addition and measured after 3 hrs using octanoyl-CoA and fluorescent ghrelin peptide by HPLC analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 572.71, ALogP 6.88, HBA 4, HBD 1, PSA 87.03, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3cccc(OC)c3)c1-2
InChIKey: FUNPPVYCNXQJBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.61, ALogP 7.13, HBA 5, HBD 1, PSA 56.51, QED 0.37
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: JFFJYDFCELTCNC-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.92, ALogP 2.94, HBA 4, HBD 2, PSA 90.49, QED 0.45
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCN3CCN(C)CC3)c2-c2nc3ccccc3s2)C1
InChIKey: JJXBWGFVROWJJK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 483.71, ALogP 4.37, HBA 7, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)C(=O)c2ccccc21
InChIKey: QOCSZGSWOBAMMX-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.89, ALogP 4.44, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(OC)nc4C)cc3s1)CCNC2
InChIKey: MGCMUZQVYREPPI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 4.61, HBA 9, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: FBXGVPZCURIFQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.63, ALogP 4.45, HBA 6, HBD 3, PSA 122.29, QED 0.32
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C#N)cn1
InChIKey: YEWGKUVELJPGJE-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.01, ALogP 4.77, HBA 6, HBD 2, PSA 128.08, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: XGISNJTVAIKNEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP 4.53, HBA 7, HBD 1, PSA 112.4, QED 0.33
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NC(=O)c1ccc(F)cc1)C2
InChIKey: VYXYWEODDXYKMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): C#CCN(CCC)Cc1ccc(Br)cc1
InChIKey: QTYRFCWXVLIJBX-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.18, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2[nH]c(C[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
InChIKey: ABYWZGKRJFEJFL-VHSXEESVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 238.29, ALogP 2.63, HBA 2, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YMPKIQOJDRNKEG-ZFWWWQNUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.42, ALogP 0.58, HBA 6, HBD 2, PSA 114.04, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(NC3CCC(C)CC3)n2)s1
InChIKey: VMMNKJYKNQCTSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 0 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.51, ALogP 4.52, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): COc1cncc(-c2cnc3sc(NCC4CCOCC4)nn23)c1
InChIKey: OWOABVSPCSGYJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.43, ALogP 2.7, HBA 8, HBD 1, PSA 73.57, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: LSVDQIASEPSKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 694.9 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.42, ALogP 1.15, HBA 8, HBD 4, PSA 167.25, QED 0.5
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CCOCC3)nn2C2CCCCC2)cc1
InChIKey: MOYZECYOSUOYQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.54, ALogP 5.01, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)F)nccc3s1)CCNC2
InChIKey: NKVMWSATIIHAGT-NSHDSACASA-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 465.6, ALogP 4.72, HBA 7, HBD 3, PSA 78.94, QED 0.45
Compound (SMILES): CN1CCN(c2nc(C(=O)c3ccccc3)c3cnn(C)c3n2)CC1
InChIKey: VHOJFOQFHMZYKX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of biotinylated H4 peptide from His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.4, ALogP 1.35, HBA 7, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: LRALJYUILNELMH-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.45, ALogP 2.57, HBA 4, HBD 2, PSA 90.49, QED 0.45
Compound (SMILES): Cc1cccc2c1CCN(CCC(=O)Nc1sc3c(c1-c1nc4cnccc4s1)CCNC3)C2
InChIKey: VRMBOYKHLYQKLJ-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 6.300000190734863)
Descriptors: MW 489.67, ALogP 4.76, HBA 7, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: FXQDESBYVHFLBI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 9614 nM (pChEMBL 5.019999980926514)
Descriptors: MW 387.84, ALogP 4.36, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)COC(C)=O)cc21
InChIKey: ALBBLRVSNIZRPL-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 443.5, ALogP 3.84, HBA 6, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): C#CCN(C)Cc1ccc(F)cc1
InChIKey: MSMMCOLHHRDOMZ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 311000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 177.22, ALogP 1.89, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1c(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)ccc(F)c1F
InChIKey: LLYBNFXNYMCIGL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 27.88 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.01, ALogP 5.46, HBA 5, HBD 1, PSA 54.82, QED 0.46
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCC3)cc21
InChIKey: WXDSSTVGYVDLEU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.71, HBA 4, HBD 2, PSA 58.28, QED 0.51
Compound (SMILES): C[C@H](CC[C@@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-RFNSQPKESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(C5CCCC5)CC4)cn3)nccc12
InChIKey: XYBBSEAKIBCXQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.45, ALogP 2.63, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): Fc1cc(F)cc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c1
InChIKey: AVJSOHMZQDCZLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 544.5, ALogP 8.39, HBA 4, HBD 1, PSA 28.16, QED 0.25
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(C3CC3)ccc12
InChIKey: XJSVFFWTSXEJFL-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.57, ALogP 3.14, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)F)nc(C)cc3s1)CCNC2
InChIKey: QNTQLYUFALGDDC-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 481.59, ALogP 3.88, HBA 8, HBD 3, PSA 88.17, QED 0.4
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: NFXJKWYVTYIEJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.91, ALogP 4.3, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MFJPXLNXPZZYPU-CEGNMAFCSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 685.83, ALogP -4.79, HBA 11, HBD 14, PSA 367, QED 0.03
Compound (SMILES): CCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIKey: OJSPHDOZFQKYKM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin)
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 412.6, ALogP 4.24, HBA 4, HBD 2, PSA 98.49, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: NSTMGOHPWGQJAU-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.53, ALogP 3.02, HBA 6, HBD 4, PSA 102.26, QED 0.56
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C(=O)C2(N)CC2)CC3)nc1NC1CCOCC1
InChIKey: SSISROCLMRBSKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 493.61, ALogP 1.89, HBA 8, HBD 4, PSA 148.49, QED 0.46
Compound (SMILES): O=C(CCNCCO)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: BWWBIXUOPGGPAL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.55, ALogP 2.58, HBA 7, HBD 4, PSA 86.28, QED 0.46
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3CCNCC3)c2c1
InChIKey: GWPOBLUPHNIVQB-HXUWFJFHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 3.36, HBA 6, HBD 4, PSA 99.41, QED 0.32