lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JTJNSDDAXJHYNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.85, ALogP 2.06, HBA 5, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIKey: SSNVICBSSPQZQX-WPPCIPCFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 982.12, ALogP 5.88, HBA 14, HBD 5, PSA 217.31, QED 0.06
Compound (SMILES): COc1ccc([C@@H]2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-HXUWFJFHSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Antagonist activity at rat luteinizing hormone receptor expressed in rat ovary granulosa GLHR15 cell suspension assessed as reduction in agonist-induced cAMP production preincubated for 30 mins followed by agonist solution addition after 30 mins by cell based TR-FRET assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.c1ccc2nc(CNCCN(CCNCc3ccc4ccccc4n3)CCNCc3ccc4ccccc4n3)ccc2c1
InChIKey: MSVHABIUVRECII-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocyte CuZn-SOD by UV-Visible spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.76, ALogP 5.3, HBA 7, HBD 3, PSA 78, QED 0.14
Compound (SMILES): COc1cccc(-c2cc(NC(=O)C[C@@H]3CCN(C#N)C3)on2)c1
InChIKey: UGTOHJBLJZBSKU-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.36, ALogP 2.48, HBA 6, HBD 1, PSA 91.39, QED 0.85
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)c1
InChIKey: JECFQUSECBXFGR-ZRDIBKRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)ccc1C
InChIKey: HIVBGAOWMVOHPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 457.53, ALogP 4, HBA 7, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cnc(-c2cc(C)c(C)cc2[N+](=O)[O-])s1
InChIKey: UUNCMCGIQGVANK-ZDLGFXPLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 462.49, ALogP 4.84, HBA 7, HBD 1, PSA 126, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: UKEMOHAXNWAKHC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.5, ALogP 5.76, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): Clc1cccc(Nc2nncc3ccccc23)c1
InChIKey: FFFDPQUJMGZELA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: OTEQJXCDUBWESV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498, ALogP 4.83, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: AFJHNABTEPVPON-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.06, ALogP 5.9, HBA 6, HBD 1, PSA 78.67, QED 0.31
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: DXSOTZLJJOKYBM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc3nc[nH]c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: LHOLZQIYHWNEJC-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.44, ALogP 2.71, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3ccc(O)cc3)CCC[C@]12C
InChIKey: RKWXRWOSGFONGM-BWQUVUSJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.61, ALogP 6.21, HBA 3, HBD 3, PSA 52.49, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: FGXGECPNCZCUAJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.43, ALogP 2.3, HBA 5, HBD 1, PSA 86.88, QED 0.74
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: BUFJKORGWVCZBG-HXKBJWFLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 553.69, ALogP 3.11, HBA 8, HBD 3, PSA 137.66, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIKey: BQFXWLYPYJMHKI-PQQNNWGCSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 686.94, ALogP 6.45, HBA 6, HBD 3, PSA 111.21, QED 0.13
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCC(=O)O)c2)ncn1
InChIKey: SVXNOAAQWHNBSU-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 316.32, ALogP 0.93, HBA 6, HBD 3, PSA 127.43, QED 0.69
Compound (SMILES): COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)c(F)c1
InChIKey: ORRJAXUNRZHFKO-RDJZCZTQSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.38, ALogP 2.35, HBA 9, HBD 2, PSA 113.35, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2Cc4ccccc4C2)C3)n(C)c1=O
InChIKey: KVNZJVQHZJHQBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.41, ALogP 0.42, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: NMKFFXKUGSEUSG-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: JCRFGKRHKNKPCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.88, ALogP 4.7, HBA 6, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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(=O)NCC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MYGSNMKSXHWPCA-SUOLTIGPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1846.15
Compound (SMILES): O=S(=O)(N[C@@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-UTUOFQBUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ARQGHGJXWQRKTQ-XNFZKIEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1548.81
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c5ccccc5c4=O)cc3)c2cc1OC
InChIKey: WFDAQNSWGDXBKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.56, ALogP 6.19, HBA 7, HBD 1, PSA 91.68, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(Br)n1
InChIKey: FIDBFYTVDATNMQ-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 581.51, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.13
Compound (SMILES): O=C(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)N1CCCC1
InChIKey: CLYLFSLXRLZTHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 323.39, ALogP 3.64, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFUZNKKYFYHXHM-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1402.62
Compound (SMILES): CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccc(Cl)cc2)CCc2ccccc21
InChIKey: SWUZVPHIPZJBBD-OARDWFSCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by TR-FRET assay
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 673.04, ALogP 4.23, HBA 5, HBD 4, PSA 133.63, QED 0.23
Compound (SMILES): COc1ccc(-n2c(N3CCN(C)CC3)nc3cc(F)ccc3c2=O)cc1
InChIKey: YKXWTUJCWBZVDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.41, ALogP 2.29, HBA 6, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): Oc1c(Cl)cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1Cl
InChIKey: XFBZTXBWRHUSHH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.29, ALogP 6.48, HBA 3, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4ccc(C)cc4)c3c2)cc1OC
InChIKey: UWYKABJDXSRPBA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.44, ALogP 4.96, HBA 3, HBD 1, PSA 47.14, QED 0.52
Compound (SMILES): O=C(O)CNc1cccc(CN(Cc2ccc(-n3cncn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: OKOOWXRYUXLLAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.52, ALogP 1.94, HBA 9, HBD 2, PSA 143.2, QED 0.35
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(SCC1=CCCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: WPCXPUTTXKYRBT-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.55, ALogP -0.16, HBA 12, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): Clc1ccc(C[C@]2(COc3cccnc3)CCCNC2)cc1Cl
InChIKey: GDWGKXWHTRSAQZ-GOSISDBHSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 26.19 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HPWFIFCJPYOGNY-OEFWGYELSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to 6His-tagged EphA4 C204A mutant (29 to 104 residues) (unknown origin) expressed in Escherichia coli Origami 2 (DE3) by isothermal titration calorimetry
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1402.63
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: XLCGEVOFCXBMHK-RNLUVVLZSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1570.78
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](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](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: JGJQFQCIHZNRSA-WAFFQYJDSA-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 2646.04
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: YJMDGMIWARGXJW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 476.37, ALogP 5.33, HBA 5, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BISZHCYIUNSQHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.39, ALogP 3.87, HBA 6, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccncc1
InChIKey: RLYSBDKKQFJXQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 2.97, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: MNCUZCCSCWZQHW-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 541.7, ALogP 4.13, HBA 7, HBD 0, PSA 77.81, QED 0.49
Compound (SMILES): CCC(NC(=O)C1CCCC1)C(O)C1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SYHYSBBZLJOCBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.94, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCn1cc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)ccc1=O
InChIKey: OMDORPLJZNAAAP-OAHLLOKOSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.52, ALogP 5.87, HBA 6, HBD 2, PSA 85.83, QED 0.35
Compound (SMILES): Cc1cc2ncnn2c2sc(C(=O)NC3Cc4cccnc4C3)c(N)c12
InChIKey: SFXVLENGUQBVFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.43, ALogP 2.13, HBA 7, HBD 2, PSA 98.2, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: XLGLSJQWSFFJAY-VYWRNTLYSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1398.79
Compound (SMILES): COC[C@@H]1NC(=O)c2sc(C)nc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: AFLXKYMRMGZSDD-GDCCIXDYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 616.74, ALogP 1.74, HBA 10, HBD 3, PSA 157.48, QED 0.38
Compound (SMILES): Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O
InChIKey: WTLMZNUTCQRUPU-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 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.34, ALogP 2.26, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(=O)N(C)C)cc1
InChIKey: UZFATNGRNWPHGI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.56, ALogP 3.38, HBA 7, HBD 2, PSA 115.37, QED 0.43
Compound (SMILES): CSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIKey: QBPZRWJZBORVNU-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.96, ALogP 5.15, HBA 5, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): CN1CCC[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C1
InChIKey: DIBDHOFCFXCFCB-SECBINFHSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.33, ALogP 0.77, HBA 5, HBD 2, PSA 65.95, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C(C)C)ccc2n1C
InChIKey: YFCRBGHTYOXGBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.62, ALogP 7.09, HBA 6, HBD 2, PSA 101.9, QED 0.23
Compound (SMILES): COc1ccc(N(Cc2noc(-c3cccc(C)c3)n2)C(=O)CCCCCC(=O)NO)cc1
InChIKey: FWEXSVPAFHZDSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 60 mins by ELISA
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.51, ALogP 4.04, HBA 7, HBD 2, PSA 117.79, QED 0.26
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5Cl)cc4)c12)CCC3
InChIKey: NEYHYEXUQDWYIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.9, ALogP 5.34, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-YUNKPMOVSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): Cc1cc(OC2C[S+]([O-])C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: QQGMUSAGVJMKBX-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 337.43, ALogP 1.92, HBA 6, HBD 1, PSA 87.17, QED 0.86
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@@H]4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIKey: QANGAFYXUNGLGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 65.34 nM (pChEMBL 7.179999828338623)
Descriptors: MW 583.57, ALogP 4.33, HBA 8, HBD 4, PSA 151.57, QED 0.27
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: VHWYDMRIQGBWOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.56, ALogP 4.17, HBA 6, HBD 2, PSA 112.49, QED 0.33
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: GXVBFMDZQMQKOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 510.6, ALogP 7.31, HBA 6, HBD 0, PSA 61.94, QED 0.23
Compound (SMILES): Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: LJACZUSJYLWSLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 494.5, ALogP 3.7, HBA 8, HBD 1, PSA 107.52, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cc(-n2cc(Br)cn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: MHDUFODFABPRAE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.27, ALogP 2.82, HBA 6, HBD 3, PSA 113.83, QED 0.58
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)s1
InChIKey: SCEUVMHIPKOBHW-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.4, ALogP 2.21, HBA 7, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: CVZQWBYELVPVGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.47, ALogP 2.09, HBA 7, HBD 3, PSA 173.17, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(CCC(=O)O)cc2)ccc1O
InChIKey: LRVHICYAAHHJJL-BJMVGYQFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 341.36, ALogP 3.07, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12)c1ccco1
InChIKey: GBYJVTLDXRUYNM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): Cc1nc2cncnc2n1CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: CKZBCKLTKSXLST-AZGAKELHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 565.7, ALogP 2.15, HBA 9, HBD 3, PSA 156.33, QED 0.22
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)-c1ccccc1/C3=N/O
InChIKey: NERJSNYOGGKVRR-SILNSSARSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 275.31, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: JHBJAJWTPWXGJI-JZWSQSCTSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: DDVIQHMCDVHXIN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.34, ALogP 2.43, HBA 5, HBD 2, PSA 116.07, QED 0.84
Compound (SMILES): COc1cccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: ZAALCJYRWXTQKS-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.42, ALogP 1, HBA 7, HBD 4, PSA 130.4, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: KUDFZOBPEKPYHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.58, ALogP 3.26, HBA 4, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1
InChIKey: QHOGQRUUXZIZIW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 529.54, ALogP 4.17, HBA 8, HBD 3, PSA 101.1, QED 0.41
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)ccc1=O
InChIKey: HMVLLVYZZCAOLC-OAHLLOKOSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 495.51, ALogP 4.7, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): O=C(O)C1=Cc2ccccc2N2C[N+]3(CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)N=C12.[Cl-]
InChIKey: GOHPUHYKHYWTBG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase super-coiling activity using relaxed pNO1 DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 530.54, ALogP 3.08, HBA 7, HBD 2, PSA 115.44, QED 0.5
Compound (SMILES): COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: CXNXVMOAPQHKNR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 348.45, ALogP 4.47, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): N#CN1CCC(NS(=O)(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: DBXCMHMITPNPAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 2, PSA 85.23, QED 0.82
Compound (SMILES): CC(C)Nc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: ZGGQXFPQDUKVPN-BNCCVWRVSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 479.36, ALogP 4.01, HBA 8, HBD 2, PSA 104.65, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: SZDFQTQSZKMHLZ-IDISGSTGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 521.55, ALogP 2.47, HBA 5, HBD 3, PSA 120.08, QED 0.53
Compound (SMILES): N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1
InChIKey: AZJIYOCNWUEQAE-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 345.4, ALogP 4.08, HBA 5, HBD 0, PSA 60.07, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: KMLDXIQOXBFVGN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIKey: FJFFHTJCAMKGQO-ZOWNYOTGSA-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.35, ALogP 2.56, HBA 5, HBD 2, PSA 88.68, QED 0.85
Compound (SMILES): CCc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)nc(C)c1F
InChIKey: ZTVWDJDCLINLGY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.6, ALogP 6.02, HBA 7, HBD 2, PSA 75.62, QED 0.34
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1
InChIKey: RFMHXPZANIMDDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.44, ALogP 0.83, HBA 9, HBD 4, PSA 172.8, QED 0.11
Compound (SMILES): COc1cc(CNC(=O)COC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)ccc1O
InChIKey: RHESPEAOTLRLIY-PIJHMULISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as intracellular calcium accumulation by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.85, ALogP 9.21, HBA 5, HBD 2, PSA 84.86, QED 0.09
Compound (SMILES): O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIKey: AUPOISKEBNQLRH-NYDCQLBNSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 536.65, ALogP 5, HBA 5, HBD 0, PSA 76.04, QED 0.33