lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(/C=C/C2=NN(c3ccc(F)cc3)C(=O)CC2)c1
InChIKey: AEOWNQLDGCXORX-VMPITWQZSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.36, ALogP 4.33, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13
InChIKey: FYMGGEYPNDYSSU-HFJPGXAFSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.3, ALogP -2.96, HBA 6, HBD 7, PSA 153.79, QED 0.21
Compound (SMILES): COc1ccc(Cc2nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c2-c2ccccc2)cc1
InChIKey: NZGCXXDOJXDJRK-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452.47, ALogP 4.86, HBA 6, HBD 1, PSA 102.53, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCC(OC(=O)NCSCc2c(C)noc2C)CC1
InChIKey: OJXNVQDAMPVJSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.52, ALogP 4.19, HBA 6, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): COc1cccc(N(c2cccc3nc(Nc4c(C)cc(Br)cc4OC)n(C)c23)C(C)C)c1
InChIKey: DDZMJUYMNJMKEE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.45, ALogP 6.95, HBA 6, HBD 1, PSA 51.55, QED 0.29
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3COCCN3C)cc(F)c2F)c1
InChIKey: WLROZYRNCCIRPN-SFHVURJKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.46, ALogP 3.3, HBA 4, HBD 1, PSA 51.38, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(C2CC2)C2=C(CCCC2=O)N1
InChIKey: QBYPAKMWDGWGJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.44, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)[C@@H](C)O)c(C(N)=O)cnn3c2)cn1
InChIKey: SQANAFANUDMBOB-QMTHXVAHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.4, ALogP 0.66, HBA 8, HBD 4, PSA 135, QED 0.48
Compound (SMILES): COc1cc(NCc2cc3ccc(C)cc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: BPKREDZWJFPBSA-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.39, ALogP 2.43, HBA 7, HBD 2, PSA 97.72, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BEGSHQOQJPHHLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 571.61, ALogP 3.8, HBA 9, HBD 1, PSA 115.77, QED 0.32
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CC#N)CC4)cc3n2)cc1Cl
InChIKey: HKPGBAOFPRWIOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.89, ALogP 4.28, HBA 6, HBD 0, PSA 62.79, QED 0.59
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN.Cl
InChIKey: SGZOPWRIYNFNTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.54, ALogP 5.72, HBA 7, HBD 2, PSA 112.77, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(-c2nn3cccc3c(=O)[nH]2)nn1
InChIKey: DYLXPGWGAYSIJH-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 274.24, ALogP -0.22, HBA 8, HBD 1, PSA 107.17, QED 0.66
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: PXQFGNWRSUWJLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 339.44, ALogP 2.88, HBA 5, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: DTJVAIISWATYCI-JMJMSVOMSA-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 796.85, ALogP 5.27, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cn1cnc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)c1
InChIKey: SYTUPDMBDULQBO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(Cl)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: KATMITIMPSRCKL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 692.17, ALogP 5.92, HBA 8, HBD 2, PSA 143.73, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccn4)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NDPAGVRGTFWXMX-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 = 1 nM (pChEMBL 9)
Descriptors: MW 487.59, ALogP 3.29, HBA 8, HBD 1, PSA 109.66, QED 0.47
Compound (SMILES): CCC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: CFRHBJJMDMGLOR-XGICHPGQSA-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 483.32, ALogP 3.86, HBA 8, HBD 2, PSA 118.64, QED 0.62
Compound (SMILES): CCOC(=O)C1CCc2c(sc3ncn(CCc4cc(OC)ccc4OC)c(=O)c23)C1
InChIKey: YESOMKWNPIOVSW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.54, ALogP 3.39, HBA 8, HBD 0, PSA 79.65, QED 0.52
Compound (SMILES): Cc1nc2ccccc2n1CCC(=O)Nc1ccc(O)c2ncccc12
InChIKey: LKUPDFVBMOASDZ-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 346.39, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1[C@H]1CC[C@@H](C(=O)N(C)C)CC1
InChIKey: MUVNKKOEGNUWQB-QRQLOZEOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.63, ALogP 6.39, HBA 6, HBD 2, PSA 93.37, QED 0.35
Compound (SMILES): C=Cc1cc(-c2ccnn2C)cc2c1nnn2-c1cccc(O)c1
InChIKey: FUCMPBZHQGJGOT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.35, ALogP 3.17, HBA 6, HBD 1, PSA 68.76, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: XVTGILJSRKUSHT-KFWGXXPESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 558.59, ALogP 2.54, HBA 8, HBD 5, PSA 195.46, QED 0.06
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SKPBUQNDRDBPRA-AEVYOOLXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 532.54, ALogP -1.61, HBA 11, HBD 7, PSA 230.34, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(CNc3ccc(C(=N)N)cc3)nc2c1.O=CO
InChIKey: WPRMECBDLOUPKB-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.35, ALogP 2.77, HBA 3, HBD 4, PSA 90.58, QED 0.44
Compound (SMILES): CC(C)C#Cc1cnc2c(N)nccn12
InChIKey: NVOPRNWVIBYGEE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 200.25, ALogP 1.32, HBA 4, HBD 1, PSA 56.21, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GKMGAQOCFUAWCL-GDUQHNAJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.88
Compound (SMILES): Cc1c(C(=O)N2CC(O)(C3CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QERCDGJBZFLGBD-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.37, ALogP 0.11, HBA 7, HBD 2, PSA 108.52, QED 0.69
Compound (SMILES): C=CCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: APJDCCZXZXKXNM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 228.23, ALogP 1.36, HBA 5, HBD 2, PSA 97.16, QED 0.46
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: CEPAOSONXYQZTM-NYYWCZLTSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 283.24, ALogP 2.47, HBA 6, HBD 2, PSA 120.28, QED 0.39
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@H]2C[C@@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: NGGJWHRHXQHWAX-HDICACEKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of kidney-type glutaminase in human BT20 cells assessed as reduction in glutamate level
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 583.6, ALogP 4.72, HBA 9, HBD 2, PSA 131.88, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1cccc(OC)c1
InChIKey: VMVSYADKAQVSPU-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.87, ALogP 4.34, HBA 4, HBD 2, PSA 80.42, QED 0.45
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-RIMOTITASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccc2)nc2cc[nH]c2c1=O
InChIKey: QNDMHXNFQXCORG-DMUMMCEESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.52, ALogP 2.79, HBA 6, HBD 3, PSA 86.18, QED 0.61
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1cccc(C(=O)Nc2ccccc2N)c1
InChIKey: HUTZGAHEIGKNPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 3, PSA 113.34, QED 0.23
Compound (SMILES): C#Cc1ccncc1
InChIKey: FDEDJRHULYIJOR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 103.12, ALogP 1.06, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC([C@H](F)c2cc(F)ccc2F)CC1
InChIKey: DBUVTRNEQLNDKV-QFIPXVFZSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.49, ALogP 5.53, HBA 5, HBD 1, PSA 64.84, QED 0.57
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(O)C3)cc21
InChIKey: XVGPMXDBHOPFTO-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 441.53, ALogP 3.55, HBA 5, HBD 2, PSA 78.59, QED 0.5
Compound (SMILES): CCn1nnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1
InChIKey: AZZOZWBEMVNBAM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 497.56, ALogP 3.23, HBA 9, HBD 2, PSA 119.98, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)noc1-2
InChIKey: WOUJQUKNSWECHE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 476.51, ALogP 4.42, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: VBQXPKOVIPZVMB-RNHBAAACSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.93, ALogP 3.82, HBA 4, HBD 2, PSA 94.39, QED 0.58
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: IBFBPLQZCMGUAS-IKQGVOONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 1659.89
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NC6CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: YSOUTROOOHQUEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 506.01, ALogP 4.36, HBA 9, HBD 1, PSA 80.05, QED 0.4
Compound (SMILES): Clc1ccc(Cn2cc(COc3ccc(/C=N/Nc4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nn2)cc1
InChIKey: JFKMIYOADQBVOH-ALQBTCKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus-expression system using Rh-EVNLDAEFK-Quencher substrate after 90 mins by FRET assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 573.06, ALogP 6.52, HBA 9, HBD 1, PSA 103, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1-c1cccc(C(N)=S)c1
InChIKey: UHZNIUJZYQDIJE-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 257.36, ALogP 3.31, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C/c2ccccc2)NC1=S
InChIKey: LAUYHDXDBVCSSV-ZSCLYWQPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 376.39, ALogP 2.43, HBA 5, HBD 1, PSA 75.71, QED 0.29
Compound (SMILES): c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCOCC1
InChIKey: PWYAKJODXHPIHA-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.6, ALogP 3.77, HBA 7, HBD 0, PSA 46.42, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1-n1cc(CN2CCc3ccccc32)nn1
InChIKey: CMSXRODCFJQRQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 4945 nM (pChEMBL 5.309999942779541)
Descriptors: MW 344.34, ALogP 3.85, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: UDDJWLCZUWXQDB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.55, ALogP 3.98, HBA 6, HBD 2, PSA 99.67, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1cc(C(=O)NCCc2ccccc2)cc(-c2cccc(CO)c2)c1
InChIKey: XMGCVUKSJCEBJD-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.46, ALogP 3.92, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIKey: IVFOGNZMILRBLR-XMMPIXPASA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 614.41, ALogP 6.26, HBA 5, HBD 2, PSA 104.29, QED 0.27
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1
InChIKey: LAYJBNYAZAHOBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.55, ALogP 5.58, HBA 5, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): Cc1nccc2c(NC3(C)CC3)nc(-c3ccncc3)nc12
InChIKey: NCURZWASYVOQOD-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 = 1 nM (pChEMBL 9)
Descriptors: MW 291.36, ALogP 3.36, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC1CC1
InChIKey: GHVFAWLQIYJMER-XIFFEERXSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 581.76, ALogP 5.08, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): Br.COc1ccc(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N
InChIKey: KCGXCKCBGKACRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 318.38, ALogP 3.48, HBA 5, HBD 0, PSA 53.56, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2c(O)cccc21
InChIKey: WMXHNXPSILDIMB-UXBLZVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 268.27, ALogP 2.63, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(-c4ccncc4)cccc3s1)CCNC2
InChIKey: COVBDCICOXGQRQ-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 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCSCc2ccc(cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QQGRYZSGOQCSOG-CZZNERRLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1843.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BTTXODLFOFZQCD-GHRVFAHSSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of human GFP-tagged SLC40A1 expressed in HEK293 cells assessed as ferroportin internalization by fluorescence microscopic analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1134.32
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: INRLWNFWULEZKQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 353.39, ALogP 0.93, HBA 7, HBD 1, PSA 101.18, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3cccnc3)nc3ccccc3c2=O)c1
InChIKey: UDXOKVRGXFJGFJ-VAWYXSNFSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 339.4, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(F)c1
InChIKey: ZXOXNDAOKAWEEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 436.49, ALogP 4.22, HBA 6, HBD 3, PSA 96.37, QED 0.46
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2cccc(F)c2)C2CCCC2)n1
InChIKey: QXQTZXHAPZXNBW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.44, ALogP 2.67, HBA 7, HBD 0, PSA 78.17, QED 0.79
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1ccc(CN[C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)c(O)c1
InChIKey: DPPSRHLQBYNNJP-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 catalytic domain (unknown origin) using [3H]cAMP or [3H]cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.45, ALogP 2.8, HBA 7, HBD 3, PSA 105.06, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IGIZRQQZXWBORW-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.43, ALogP 2.03, HBA 9, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccccc2Cl)c1=O
InChIKey: VJVAAGORFPGYGL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1Cl
InChIKey: UUUHTBIYYNWUHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.52, ALogP 5.75, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GGNUAGTZNUVBNF-HVLWWFPXSA-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1917.3
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCC2=[N+]3C(=CC4=CC=C(C)C4[B-]3(F)F)C=C2)cc1)c1ccccc1
InChIKey: JKEXCAIICLXRAN-JPSIUGBBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) after 18 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 717.71
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(OC)c3)cc2)nc2ccccc21
InChIKey: LLUFVRIHFAZNEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 6589.6 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.51, ALogP 5.49, HBA 4, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): CC1(Nc2nc(-c3cnco3)nc3cnccc23)CC1
InChIKey: CCXXJRZPBSLRBT-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 267.29, ALogP 2.64, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): N#Cc1ccccc1CN1CCC(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1
InChIKey: RQSSUVAKXUVOBX-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.51, ALogP 7.51, HBA 5, HBD 1, PSA 69.02, QED 0.27
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(C)cc(C)nc3s2)cc1
InChIKey: NIBXYCPGJHMYRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.42, ALogP 3.85, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)c(F)c1.N.N
InChIKey: KNMPKNGCQRQLOF-IJCFNHQBSA-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 744.75, ALogP 4.9, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(F)c2)cc1)C1CCCC1
InChIKey: BQZCIPSDARTPJF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.55, ALogP 6.13, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1cc(O)cc(O)c1
InChIKey: HDVSCNZBFOJNJK-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 38350 nM (pChEMBL 4.420000076293945)
Descriptors: MW 379.41, ALogP 2.44, HBA 6, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4F)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IWWWEEQIGUVZGH-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.55, ALogP 2.74, HBA 9, HBD 1, PSA 104.42, QED 0.4
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: WRUDSRGEWFOPJJ-MUUNZHRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.52, ALogP 5.88, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1F
InChIKey: XUHCJICQDVKJTB-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.92, ALogP 3.63, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): Cc1cc(O)ccc1-c1cncc(C(N)=S)c1
InChIKey: YPFSRSGPABZLTN-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 244.32, ALogP 2.4, HBA 3, HBD 2, PSA 59.14, QED 0.8
Compound (SMILES): COc1c(Cl)cccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIKey: OZIBRUBAVAJUQK-OAHLLOKOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 4182 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.86, ALogP 3.38, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): O=c1c2ccc(O)cc2sn1CCc1ccccc1
InChIKey: FIOOCMKJIVEJDO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 271.34, ALogP 3.01, HBA 4, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)c(=O)n12
InChIKey: YABOLCIAWXTJIO-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.55, ALogP 4.51, HBA 8, HBD 1, PSA 99.73, QED 0.41
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@H](O)C3)cc21
InChIKey: GELVMWSKEXREHM-RPWUZVMVSA-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 469.59, ALogP 4.37, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): NCc1nc2ccccc2o1
InChIKey: YKUMWOOPDHGKIR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 148.16, ALogP 1.29, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: BFGHKEDRUIISSM-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 485.56, ALogP 2.54, HBA 8, HBD 1, PSA 116.59, QED 0.35
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Cl)cc2C(N)=O)c1
InChIKey: YFGWKJNKZYWKQK-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.89, ALogP 3.57, HBA 5, HBD 4, PSA 106.06, QED 0.64
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3C(F)(F)C3(F)F)c3cc(CO)ccc23)c1
InChIKey: VVFONUIAFSPILK-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.42, ALogP 4.34, HBA 3, HBD 2, PSA 51.18, QED 0.49
Compound (SMILES): COCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIKey: QRGFXCGIAKNBLR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 5.57, HBA 5, HBD 1, PSA 69.28, QED 0.36
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: JQSMTPQQHFUSKT-ZMBIFBSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: UFMZGXIDFRLKOH-DEOSSOPVSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 570.68, ALogP 3.77, HBA 7, HBD 5, PSA 159.29, QED 0.08
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccc(F)cc2)c1
InChIKey: KMFXRZYQEYDNCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: GSJKDHDEEMJQDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.5, ALogP 4.92, HBA 5, HBD 2, PSA 96.85, QED 0.36