lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CN3CCCCC3)s2)c1.Cl
InChIKey: XAUCTENMTHOECI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.57, ALogP 5.07, HBA 6, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1
InChIKey: VAHNFOCNMLUUOJ-HZPDHXFCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.45, ALogP 4.46, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): CCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZSDNYHJVSOHTPD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.44, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCOCC4)c3c2)cc1
InChIKey: HOHLTWPTYNTYRD-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 445.52, ALogP 4.09, HBA 8, HBD 1, PSA 85.54, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCN2CCc3ccccc3C2)cc1O
InChIKey: XCLGEGMPSPFEPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.57, ALogP 5.76, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc(-c2nccs2)cc1
InChIKey: SNZXBONXTXIAKH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500, ALogP 5.08, HBA 6, HBD 2, PSA 111.38, QED 0.37
Compound (SMILES): O=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1
InChIKey: IIVRDQFOCAQQAZ-UHFFFAOYSA-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 353.34, ALogP 2.75, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1
InChIKey: BWXFWGJYXOWCOQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 1 hour at room temp on a plate shaker.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.98, ALogP 3.76, HBA 6, HBD 1, PSA 94.3, QED 0.65
Compound (SMILES): C[C@H](NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)C(N)=O
InChIKey: SSIABNCMWUTBHR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.55, ALogP 1.19, HBA 10, HBD 2, PSA 144.39, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(I)o3)no2)cc1
InChIKey: HWKMDVBRPNWNQZ-IZZDOVSWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 497.29, ALogP 6.01, HBA 5, HBD 0, PSA 65.47, QED 0.18
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: WEXVLMOBRFXARC-KQKGQGCBSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 659.92, ALogP 4.19, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): Cc1ccc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIKey: NFUYJRPJQHPWDS-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.44, ALogP 1.88, HBA 4, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): C[C@H](NC(=O)c1nnn(Cc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIKey: GDQOBWBDYLBONK-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.37, ALogP 3.67, HBA 5, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): COC1O[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)c2ccccc21
InChIKey: UPNXBNHFBWGINS-NULPYHFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.51, ALogP 5.01, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-ZQNBMKNCSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: NATSOIIYOHEZKV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.83, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NXHCAFUXBNDVPQ-HLQSCVHFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1434.75
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIKey: DDCNGNDFKHLAQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.4, ALogP 5.02, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): Cl.O=C(Nc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1
InChIKey: ZXGCJVGGSQRQCW-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 287.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.39, QED 0.88
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: LBPJOXVWKUHDNV-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 494.47, ALogP 5.2, HBA 5, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCC3)CC2)cc1)c1ccccc1
InChIKey: XMHLPVXDJIRLOL-GLDAUVFXSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.67, ALogP 6.19, HBA 4, HBD 2, PSA 46.94, QED 0.38
Compound (SMILES): Cl.NCCCOc1cc(COc2ccccc2)on1
InChIKey: XXUVDWPYWPSOHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.28, ALogP 1.98, HBA 5, HBD 1, PSA 70.51, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NLKATOLXXRSTBZ-KZQLAFBTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 683.89, ALogP 2.84, HBA 9, HBD 6, PSA 160.82, QED 0.18
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BODSIUKERBJJHY-ZYADHFCISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 824, ALogP 1.79, HBA 7, HBD 11, PSA 264.32, QED 0.03
Compound (SMILES): COc1ccc2c(n1)C(=O)N(C)Cc1ccc(-c3ccc(F)nc3)cc1-2
InChIKey: AFCVLCPBYAZGOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.37, ALogP 3.54, HBA 4, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4c(O)ccnc34)c(N3CCOCC3)cc2O1
InChIKey: OJCRUMWRMOCSGX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki > 8400 nM (pChEMBL 5.076000213623047)
Descriptors: MW 409.45, ALogP 2.24, HBA 8, HBD 2, PSA 101.22, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1
InChIKey: LURMQKYPDNBFOT-QHCPKHFHSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.65, ALogP 4.01, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIKey: KIILUOSGHLGYRG-DLBZAZTESA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.43, ALogP 2.07, HBA 4, HBD 1, PSA 84.99, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3cnccc23)cc1
InChIKey: RFJPNUYZPZSALI-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 329.36, ALogP 3.84, HBA 6, HBD 1, PSA 72.82, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: BVMQCPNVMDVRQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.32, ALogP 3.8, HBA 5, HBD 3, PSA 108.89, QED 0.47
Compound (SMILES): COc1ccc(CCN2C=NC3C(=O)NC(Cc4ccccc4)=NC32)cc1OC
InChIKey: GULAXBNPPVABLG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 40350 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.46, ALogP 2.06, HBA 6, HBD 1, PSA 75.52, QED 0.78
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](C)NC(=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](Cc2ccc(O)cc2)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]([C@@H](C)O)NC1=O
InChIKey: VLPXDHYNRITQHX-ZUGTVCISSA-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 2907.45
Compound (SMILES): Cc1ccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)cc1
InChIKey: PNCGZALHLMOKDZ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 302.35, ALogP 5.12, HBA 2, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)nn2)c1
InChIKey: FIHGEHSPYLPUHO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.44, ALogP 1.42, HBA 7, HBD 3, PSA 142.6, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: VFUIGZSXKOCDGT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 14250 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.59, ALogP 5.24, HBA 8, HBD 1, PSA 61.59, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VUPQAJHBIZUJGQ-RLELFYMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2656.04
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(NCCO)C3)ccc12
InChIKey: NOBBKTYSVABXBL-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 YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.96, ALogP 3.6, HBA 5, HBD 3, PSA 77.49, QED 0.58
Compound (SMILES): COc1cc2nc([S+]([O-])CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIKey: BXNBZWBCCYYYDM-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as template/primer incubated for 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 566.64, ALogP 5.16, HBA 9, HBD 2, PSA 156.01, QED 0.16
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(C(F)(F)F)c3)c(=O)n2n1
InChIKey: VJOUWHSXSNYAFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 349.32, ALogP 2.49, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: XRENHHRXIIBXTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 425.4, ALogP 5.7, HBA 6, HBD 1, PSA 94.62, QED 0.44
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)cc4ccccc34)o2)C1=O
InChIKey: SFDKMZFETFADOL-ODLFYWEKSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 451.46, ALogP 4.4, HBA 7, HBD 1, PSA 114.12, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: PTEDRHAOUDENOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.7, ALogP 5.2, HBA 9, HBD 2, PSA 95.09, QED 0.34
Compound (SMILES): CC(=O)Nc1cc2ncccc2c(-c2cccc(C)c2C)n1
InChIKey: PKMWVRXJFLQNGE-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.35, ALogP 3.87, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KSHPIANNCSKMIT-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.65, ALogP 8.11, HBA 4, HBD 1, PSA 32.7, QED 0.22
Compound (SMILES): COc1ccc(CN2C(=O)CCc3c(Oc4cc(CN)ncn4)cccc32)cn1.O=C(O)C(F)(F)F
InChIKey: WKIVOOXLCLTQIV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.43, ALogP 2.61, HBA 7, HBD 1, PSA 103.46, QED 0.69
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: SMABWKWHQKFGDR-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.44, ALogP 3.05, HBA 4, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ZPPTZTSNISDQCQ-GUUUUNJBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1253.58
Compound (SMILES): COc1ccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: DMONOVWBBJCHRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 3.04, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(OCc3ccccc3)c2o1
InChIKey: NKZKYYVKIQONOZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.31, ALogP 2.83, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): COCOc1cc(C)nc(C(=O)Nc2ccc(F)cn2)c1
InChIKey: ZKFDOIICPMSFQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.28, ALogP 2.16, HBA 5, HBD 1, PSA 73.34, QED 0.85
Compound (SMILES): OC1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIKey: DDIAKMBPDURLNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 579.58, ALogP 5.54, HBA 9, HBD 1, PSA 98.67, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC1C2CC3C4CC5CC3C1C(C5)C4C2
InChIKey: FLJJJURHPHFJLH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.42, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C)C2=O)c(Br)cc1O
InChIKey: RQCGOFQLVIBWBZ-WMZJFQQLSA-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 6.301000118255615)
Descriptors: MW 360.25, ALogP 2.99, HBA 5, HBD 1, PSA 49.77, QED 0.65
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)N[C@@H](CCC(=O)O)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](CC(C)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: QKAVRIPNEWKRQV-OAKFLICRSA-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 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2444.87
Compound (SMILES): CCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIKey: NPMSBEJMAFEJTN-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 441.57, ALogP 5.87, HBA 4, HBD 2, PSA 52.93, QED 0.5
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIKey: DDMLDBPWJGUJHJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.41, ALogP 2.11, HBA 6, HBD 2, PSA 116.67, QED 0.65
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: KMHDVSRYNVXPOH-KMTFMGQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from recombinant human KOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1153.44
Compound (SMILES): C[C@H]1CCC[C@H]1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WIFZIPRZHKCGGL-SWLSCSKDSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.38, ALogP 3.69, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CN(C)[C@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1
InChIKey: VZCLOYJWQIBJCD-AWEZNQCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from mu opioid receptor (unknown origin) expressed in sf9 insect cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.84, ALogP 3.03, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): Cc1ccccc1C1c2ccsc2CCN1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PCFUHGVYFSIHCP-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 417.36, ALogP 6.54, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIKey: YKWRNJWUWNVZOD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 410.47, ALogP 3.41, HBA 7, HBD 2, PSA 86.38, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1ccc(F)cc1Cl
InChIKey: WVTZHUBOKVZTSS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.78, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cc3c(C)c4cc(C(C)(C)C)c(O)cc4oc3=O)cn2)cc1
InChIKey: IFYODRDSOSKREE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 6.04, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): O=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LVWJZBHMFBYXBN-QHTYMBIWSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1559.14
Compound (SMILES): CCCCC(O)CNc1cc2c3c(cccc3c1)C(=O)N2
InChIKey: AATVVQBIHUUHHB-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C)Biotin as substrate preincubated for 30 mins and measured after 1 hr by AlphaScreen method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.36, ALogP 3.37, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CCCCNC(=O)C[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: WNUQKWLAVZEELY-VRLXTSAASA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2907.5
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(N)(=O)=O
InChIKey: TYYHCWPLTLATBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cc4)CC3)c(C(N)=O)cn2)n1
InChIKey: DIAXGSXBDZNLPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 3, PSA 132.85, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CC3CCC2C3)C(=O)[C@@]2(C)CO2)cc1
InChIKey: LEJUWPRYOVXUQM-UNLRJKNPSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.74, ALogP 1.23, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): COCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: GKGUYCVCVZOEOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 1.94, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: ZJSSHQZGJKPACR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.4, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1
InChIKey: VHADHKREVMSHCI-VOTSOKGWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 354.41, ALogP 3.95, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): N#Cc1c(Oc2ccc(OC(F)(F)F)cc2)ccnc1N1CCC(NC(=S)Nc2cccnc2)CC1
InChIKey: HWKGFFLRZLZLPX-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.53, ALogP 4.99, HBA 7, HBD 2, PSA 95.33, QED 0.44
Compound (SMILES): COc1ccc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1
InChIKey: PSWDQTMAUUQILQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 311.35, ALogP 2.39, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIKey: GHQQDHZMNHZVNP-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 649.58, ALogP 8.98, HBA 6, HBD 1, PSA 87.11, QED 0.11
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCc4cc(C)n(C)n4)cc3[nH]c2=O)ccc1C#N
InChIKey: XHFLRLFPWAYZQN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.93, ALogP 4.29, HBA 7, HBD 2, PSA 104.96, QED 0.42
Compound (SMILES): Fc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSZWLEINTJQHBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 456.57, ALogP 4.2, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: DDXLBPPSFZRPRR-OYFVDCMLSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 653.67, ALogP 4.41, HBA 6, HBD 4, PSA 147.46, QED 0.22
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cc(/C=C/[N+](=O)[O-])ccc1Cl
InChIKey: WXWSOJAKGSNYGN-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.74, ALogP 3.31, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccc(C(F)(F)F)nc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFEMNVLOTXZLKM-PXOHRUDZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 557.53, ALogP 1.85, HBA 11, HBD 3, PSA 132.89, QED 0.33
Compound (SMILES): CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(N)=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: NAHYXFGRNKSIAC-GBIPVCRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 608.18, ALogP 4.34, HBA 6, HBD 2, PSA 105.33, QED 0.49
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(I)cn2)CC(C)(C)N1
InChIKey: RQKFIEWIEBFGLX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 430.29, ALogP 2.05, HBA 4, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CN(c2ccccc2)C1=O
InChIKey: MUCMYTHJLATOBX-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 550.66, ALogP 0.19, HBA 6, HBD 7, PSA 195.53, QED 0.07
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12
InChIKey: JLOBDTCNOFGFPB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.47, ALogP 3.44, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(C)=O
InChIKey: WVJKCOYSJBQHJR-FQLPYIGMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 824.79, ALogP 3, HBA 13, HBD 6, PSA 294.48, QED 0.02
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cccc(OC)c2)c(OC)cc1O
InChIKey: PYVRRNQGSAZCFI-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.38, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cc1cnn(-c2ccc(F)c(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: HHTCSKHUCWWNEW-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: BNWLPBVWWZTCRY-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 653.6, ALogP 5.16, HBA 8, HBD 1, PSA 89.64, QED 0.26
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1
InChIKey: WPXFMWNESIFCEA-VURMDHGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.52, ALogP 2.45, HBA 5, HBD 3, PSA 112.66, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O
InChIKey: SHAZVKOJTFPJPJ-HSZRJFAPSA-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 489.37, ALogP 4.86, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCCCN(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12
InChIKey: OVFVGRYYKNXNRF-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 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.39, ALogP 3.19, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccccc3C(F)(F)F)cc21
InChIKey: ASFMVAGVUIWWMD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.34, ALogP 3.81, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CCN3)c(C)c1-c1cccc(F)c1
InChIKey: HOCYHFPGIJMZBD-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.37, ALogP 4.26, HBA 3, HBD 1, PSA 29.85, QED 0.77