lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIKey: VUGJTXJFAXFOGN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.48, ALogP 4.12, HBA 8, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccc(N)nc5)CC4)cc3n2)cc1Cl
InChIKey: LPZDWFNARJJZJQ-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.96, ALogP 3.98, HBA 8, HBD 1, PSA 81.15, QED 0.48
Compound (SMILES): CSc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: QNHYYRIWHXMPCR-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 316.43, ALogP 5.39, HBA 3, HBD 0, PSA 17.3, QED 0.47
Compound (SMILES): COC(=O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: CPFVKDSDYFWAIN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.55, ALogP 5.33, HBA 7, HBD 1, PSA 95.92, QED 0.35
Compound (SMILES): O=C(CCN1CCC2(CC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: VQCXIIQQDWRPNT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.61, ALogP 3.88, HBA 7, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): Nc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)c1
InChIKey: QUTYHTJNCOKGDX-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS3 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 106000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIKey: LZLNRZIEQBJCPO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.42, ALogP 4.34, HBA 6, HBD 2, PSA 127.36, QED 0.33
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(C(=O)N(C)C)C4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: CMPHMCLCRZUPFD-UHFFFAOYSA-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 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 486.59, ALogP 3.53, HBA 7, HBD 1, PSA 83.06, QED 0.67
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccco2)c2ccccc12
InChIKey: IWCUBRBJYGGBEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.53, ALogP 6.43, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1OC
InChIKey: BPKWOVCZHOGUCK-VIVMWVJDSA-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 1685.93
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: GHFLBIVDLZLKRF-IERUDJENSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.34, HBA 3, HBD 3, PSA 60.16, QED 0.38
Compound (SMILES): CCc1ccccc1Nc1ncc(-c2sc(NC(C)=O)nc2C)s1
InChIKey: UBPDOZFRRFGWDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.49, ALogP 4.84, HBA 6, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: BFQZNHFZFFEVSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortex homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.45, ALogP 2.82, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1noc(C2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1
InChIKey: GEZQPYIXXTZSIN-MYHCZTBNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.88, ALogP 4.05, HBA 10, HBD 1, PSA 135.96, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(F)cc(F)cc2c1=O
InChIKey: DMIXYWAIQQRKNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.32, ALogP 4.81, HBA 3, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): CC1=C[C@@H]2O[C@@]3(C)[C@@H]4C[C@H](O)[C@H]1[C@]24C[C@@H](O)[C@@]1(O)[C@H]3[C@@H]2O[C@@H]2C1(C)C
InChIKey: RMGFHPZKHDHZPB-LHSCNVNCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition for 30 mins and measured at 5 mins interval for 30 mins
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 348.44, ALogP 1.01, HBA 5, HBD 3, PSA 82.45, QED 0.45
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)ccc1O
InChIKey: YFYHPWYFTLJMAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig by radioligand binding assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.9, ALogP 3.84, HBA 7, HBD 3, PSA 95.95, QED 0.42
Compound (SMILES): COc1cccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)c1
InChIKey: COVVPHMFIIRCCC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 4.82, HBA 4, HBD 1, PSA 71.77, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RFVVHQHJZNISOO-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 438.92, ALogP 2.37, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2ccccc2)n1
InChIKey: KDBBJEVITXNNHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 48.67 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.42, ALogP 3.71, HBA 5, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@H](O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: KOHNZGGWPHLXLU-IRJFHVNHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.56, ALogP 3.97, HBA 8, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccccc4OC(C)C)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: WYZWLLZFOIDPKO-SFWLZCNMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 768.9, ALogP 6.25, HBA 13, HBD 2, PSA 173.35, QED 0.11
Compound (SMILES): COc1ccc(-c2c(Nc3ncns3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: NXZPGKJJBFRDJJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 5.63, HBA 8, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): CCN1[C@H](C)c2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@@H]1C
InChIKey: QDKJFSUDOMZIPK-WDEREUQCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4[nH]3)c2)ncn1
InChIKey: WXDGABNRPSVWQF-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 373.42, ALogP 3.14, HBA 5, HBD 3, PSA 105.92, QED 0.48
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc[nH]n4)cc3s1)CCNC2
InChIKey: OEUVUYSUTIQENW-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 482.64, ALogP 3.63, HBA 8, HBD 4, PSA 103.96, QED 0.27
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)ccc1C(=O)O
InChIKey: HEAKARCOZKBVMJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 4.51, HBA 4, HBD 2, PSA 99.84, QED 0.6
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNCc4c[nH]cn4)ccc23)c1
InChIKey: WTUYHZIDEHNKEE-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 471.55, ALogP 5.3, HBA 4, HBD 3, PSA 71.66, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)c(N5CCOCC5)c4)c3)[nH]n2)cc1
InChIKey: JEKPBRRCLQRVQR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 506.53, ALogP 6.16, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): COCCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: KHVOHWHZSMDUNA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.39, ALogP 1.62, HBA 6, HBD 1, PSA 83.18, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)n1
InChIKey: UGKJGXXNOYNSQL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.48, HBA 8, HBD 2, PSA 118.87, QED 0.3
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: OKSVHXNYIFGJAB-CYBMUJFWSA-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.4, ALogP 4.23, HBA 6, HBD 1, PSA 94.47, QED 0.51
Compound (SMILES): CCCOc1ccc(-c2nc(N)c(Cc3ccccc3F)c(N)n2)nc1
InChIKey: YSMGQFWDABHTGT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.4, ALogP 3.22, HBA 6, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc2)cc1N1CCN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: MYKKNFPVMMZBHY-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): O=C(Cc1cccs1)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1
InChIKey: HELUMBWUYGGIQY-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 371.44, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1Br
InChIKey: VTKWHLTVQFICHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 43.57 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.2, ALogP 4.44, HBA 6, HBD 0, PSA 77.09, QED 0.43
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GBSRPZSUVZTJTJ-DZISDYSRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1165.33
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(COCC(CO)(CO)CO)ccn4)C3)cc2OC)cc1
InChIKey: JHTYCUBQAVGVTP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.65, ALogP 2.95, HBA 8, HBD 3, PSA 121.58, QED 0.28
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccc(F)cc1
InChIKey: QHCHXNVQIFBGRR-JYRVWZFOSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in isomero-hydrolase activity using all-trans-[3H]-retinol by normal phase HPLC with flow scintillation analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 195.24, ALogP 2.55, HBA 1, HBD 0, PSA 26.07, QED 0.29
Compound (SMILES): Cc1nn(C)cc1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)n2c1
InChIKey: HTVXMORNGLJXTB-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.39, ALogP 1.47, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1SCC2
InChIKey: JSRQAPPFUVJFOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 516.63, ALogP 5.39, HBA 9, HBD 1, PSA 117.21, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ITXHOTVVBAACLX-DCPKIBJOSA-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 4.519999980926514)
Descriptors: MW 1810.22
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)C#N)cc21
InChIKey: ZVAUZDNOLYJEGD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.53, ALogP 4.23, HBA 5, HBD 2, PSA 90.94, QED 0.45
Compound (SMILES): Cc1ccc(C(N)=S)cc1-c1ccc(O)cc1
InChIKey: OKXPVHGDJIFSOA-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 243.33, ALogP 3, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XCQPASNBVLQPAI-HDICACEKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.61, ALogP 4.37, HBA 6, HBD 1, PSA 80.92, QED 0.57
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: VURGVRRUQDUOHY-MJGOQNOKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 692.15 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.51, ALogP 4.91, HBA 5, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): Cc1cc(-c2nnc(Sc3ccc(C(=O)NO)c(F)c3)n2C)nn1C
InChIKey: YHZBNKUTVVJACO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.39, ALogP 1.93, HBA 8, HBD 2, PSA 97.86, QED 0.54
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: CJKNCFNAAUTZKV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in human forskolin treated THP1 cells assessed as reduction in P2Y14R agonist UDPG-induced inhibition of cAMP production incubated for 15 mins by competitive enzyme-linked immunoassay
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.48, ALogP 4.68, HBA 5, HBD 3, PSA 121.57, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MZSJQKKCFOSWBW-VJIACCKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.57, ALogP 4.47, HBA 3, HBD 3, PSA 109.49, QED 0.22
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N(C)c1ccc2c3c(cccc13)C(=O)N2C
InChIKey: SPKRBRINULYDOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 172.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 396.47, ALogP 3.65, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc(Br)cc1
InChIKey: HHVNBOHWALFNHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): N#C/C(C(=O)NCc1cnccn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: FUHOGPFAVUYEDR-RAXLEYEMSA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.3, ALogP 0.31, HBA 9, HBD 4, PSA 188.29, QED 0.19
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2cccnc2)CC1
InChIKey: QSDJJIRLYKKACF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.88, ALogP 3.74, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: OWCHNBFFLPYCAL-IINJVQNMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.52, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.5
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: MGSSKLHSJWOWAY-JSGCOSHPSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.36, ALogP 3.17, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cc1cc(=O)n2c(C(=O)N/N=C/c3ccccn3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: KUTWDQLGQNNPCA-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3721.8 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.46, ALogP -0.01, HBA 10, HBD 2, PSA 166.7, QED 0.32
Compound (SMILES): O=C(CCN1CC(C(=O)O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: RBMOWGUTYMHJOM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.55, ALogP 2.41, HBA 8, HBD 3, PSA 107.45, QED 0.54
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: WERLXJJEXZLEAY-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.02, ALogP 7.52, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1
InChIKey: FEJPEWXUTQZTFU-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.81, ALogP 2.2, HBA 5, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cccnc2)[nH]c2ccccc12
InChIKey: DHKGECVFJNULQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCN3CCC3)c2-c2nc3ccccc3s2)C1
InChIKey: GBPBEKZAKPBLHD-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 440.64, ALogP 4.83, HBA 6, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CCc1c(-c2ccc(N3CCC(N(C)C)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12
InChIKey: FTXNYVQIBXDXAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.51, ALogP 2.65, HBA 5, HBD 2, PSA 72.2, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: DOUHFMRAGCQLKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.55, ALogP 5.39, HBA 9, HBD 3, PSA 150.19, QED 0.34
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CNMCDZGHOKLFIR-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 2883.5
Compound (SMILES): c1ccc2c(c1)c1ccccc1n2Cc1cn(Cc2ccc(-c3ccc(Cn4cc(Cn5c6ccccc6c6ccccc65)nn4)cc3)cc2)nn1
InChIKey: KXXNKPZRKXDCIL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 <= 730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 674.81, ALogP 8.95, HBA 8, HBD 0, PSA 71.28, QED 0.15
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: HKRSHMAWYYZOFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.19, ALogP 0.14, HBA 5, HBD 2, PSA 92.16, QED 0.59
Compound (SMILES): NC(=S)c1ccsc1
InChIKey: AFPMDKHZYQALNQ-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 143.24, ALogP 1.38, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: UHBHMCUEAHAUJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.7, ALogP 6.38, HBA 7, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1cccc(O)c1
InChIKey: GUNJMEYLTHSIQB-UKTHLTGXSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.46, ALogP 4.57, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(O)c3)sc2n1
InChIKey: JIVMCZUTIBCDKR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.53, ALogP 2.27, HBA 7, HBD 4, PSA 103.51, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)C(C)C)C(C)(C)S
InChIKey: PKQGNQKATVUXHT-ALQHQKTGSA-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 1776.12
Compound (SMILES): Oc1ccc(-n2c(-c3ccc(F)cc3)nc3ccccc32)cc1
InChIKey: ITXLWXBDFHQPAS-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CC(NC/N=C/c1cnc2[nH]ccc2c1)c1ccc2ncccc2c1
InChIKey: VOTXNGXFODTYPQ-SRZZPIQSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 329.41, ALogP 3.84, HBA 4, HBD 2, PSA 65.96, QED 0.55
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cc2)c1
InChIKey: KBKTTYAXOXBRJA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.7, ALogP 4.22, HBA 8, HBD 1, PSA 113.84, QED 0.31
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCC1
InChIKey: CTDNBGDNFAVNQA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.98, ALogP 6.25, HBA 3, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIKey: BXWWOKYIKNEEHJ-PTGBLXJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant Pin1 (unknown origin) using Suc-AEPF-MCA as substrate preincubated followed by substrate addition and measured after 60 to 180 mins by proteinase-coupled based fluorescence method
Measurement: Ki = 625.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.55, ALogP 4.06, HBA 5, HBD 1, PSA 100.87, QED 0.75
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)c1
InChIKey: JBMGUIKTRXIFRQ-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 4.23, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): Clc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZCUFEVHIUABIOG-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.84, ALogP 4.42, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MGXCCQDHNARPJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.94, ALogP 8.64, HBA 5, HBD 3, PSA 92.07, QED 0.17
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCN(C(C)C)C2
InChIKey: RSAKMQKGQNAYQU-HNNXBMFYSA-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 524.68, ALogP 6.53, HBA 6, HBD 2, PSA 57.26, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CSCc2cccc(c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZSTTYORYUJEOBU-YHVPXBQKSA-N
Target: Epidermal growth factor receptor substrate 15 (SINGLE PROTEIN), Homo sapiens
UniProt: P42566
Assay: Inhibition of stonin-2 binding to Eps15 (unknown origin)
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1296.55
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIKey: DFVJNMHBLGTGAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 2.12, HBA 5, HBD 2, PSA 79.38, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: RBSMMLLQHYGYIU-GPGFJTOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 797.95, ALogP 5.68, HBA 10, HBD 3, PSA 143.72, QED 0.07
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCN4CCOCC4)CCCC5)n3)cc2F)cn1
InChIKey: ILCPBJROMSNVGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.67, ALogP 4.98, HBA 9, HBD 1, PSA 73.03, QED 0.35
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)(F)F)ccc3c2)CC1
InChIKey: UCEBNYUCVVYYQH-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 production preincubated for 30 mins followed by A23187 addition and measured after 30 mins by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.41, ALogP 4.19, HBA 4, HBD 2, PSA 71.45, QED 0.81
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)CNCC4)sc2n1
InChIKey: IAYAMHQBLOBQMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.49, ALogP 2.81, HBA 5, HBD 3, PSA 80.04, QED 0.66