lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: MQSPUAVQCSRZGJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.64, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: TWOXPNAILYKJPT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2Cl)CC1
InChIKey: DFEYZGOSLLAECQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.93, ALogP 3.79, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: BPHJDOCHBUUJJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: LQLASCOWIMXGMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 589.12, ALogP 5.58, HBA 9, HBD 5, PSA 162.41, QED 0.09
Compound (SMILES): COc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl
InChIKey: PFLWENDTYLYORX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.95, ALogP 2.54, HBA 11, HBD 2, PSA 123.83, QED 0.37
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-YESZJQIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: GDJNAASAKVZJNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): CN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZYMDLHXPHHEHKX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 639.17, ALogP 6.33, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): CC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IPJYOFKGSBZJSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PBBWSPGXHCOBSP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.51, ALogP 3.91, HBA 6, HBD 2, PSA 100.94, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1
InChIKey: LOLHRVDRKNBUPF-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 575.8, ALogP 5.74, HBA 5, HBD 3, PSA 107.19, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)C[Se]c2ccccc2)cc1
InChIKey: QKCBBWIKTLMXPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.4
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)ccnc3[nH]2)cn1
InChIKey: BWKFJQXCFVEGAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.6, ALogP 5.66, HBA 5, HBD 1, PSA 79.7, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIKey: JQMCOHBFOVQMRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7641 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.48, ALogP 1.96, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): C[C@@H](N)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CCQRQYPKTGXISV-LLVKDONJSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Reversible inhibition of CYP3A5 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: IKIBUPWYLOJVHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 442.99, ALogP 5.13, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: KBMXWRQHIYJAPJ-SBTVUUJFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from human glycine receptor subunit alpha-1 expressed in HEK293 cell membranes preincubated for 30 mins followed by [3H]strychnine addition and measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1676.15
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-MMXANPLTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: CRLZGLXSANQWFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.02, ALogP 2.53, HBA 11, HBD 4, PSA 131.43, QED 0.36
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2c(c1)NC(=O)CC2
InChIKey: SRFNDHKXJPAPGT-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.5, ALogP 3.91, HBA 4, HBD 2, PSA 59.59, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: SGKQSSMGZUXLMP-IZZNHLLZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 444.62, ALogP 4.54, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1
InChIKey: BFOQXJQFNLUAQC-XTIFALICSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.96, ALogP 5.77, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: OOBCFWHYVFQICX-PXNMLYILSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 16.92 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.19, ALogP 1.67, HBA 7, HBD 1, PSA 110.9, QED 0.29
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: RZVHJTRGHNHACL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 6.2 uM TS2 by DTNB-reagent based spectrophotometric method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 579.73, ALogP 5.41, HBA 8, HBD 2, PSA 111.19, QED 0.19
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: ZAGSJYMRVRIQHG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in Ga15-HEK293 cells assessed as reduction in PAR2 AP 2-furoyl-LIGRLO-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.05, ALogP 5.55, HBA 8, HBD 1, PSA 103.18, QED 0.24
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCOCC4)cc3)c2C#N)cc1
InChIKey: IIBAZCJTYALPIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 563.66, ALogP 7.14, HBA 7, HBD 0, PSA 76.2, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DEJDODIYNAEWHY-LCFAYYECSA-N
Target: Proteasome subunit beta type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P28070
Assay: Inhibition of human trypsin-like activity of 20s proteasome beta 2c subunit using SUC-KQL-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: QCHDHUWMPWGETQ-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs in presence of N-cyclobutyl-2-(3-(4-(3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)butanamido)phenyl)imidazo[1,2-a]pyridine-6-carboxamide by NanoBRET assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.37, ALogP 2.38, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): N#Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: GBALCFAHQLSVCN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 293.33, ALogP 1.81, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Br)c3)cs2)C[C@@H]1O
InChIKey: JUVWGUHJFQQESY-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 567.49, ALogP 2.89, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: FLDRVAURZLJRDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.47, ALogP 1.41, HBA 4, HBD 2, PSA 116.57, QED 0.68
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: OUMIGDCSIWOFIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 802.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.41, ALogP 0.71, HBA 7, HBD 4, PSA 168.78, QED 0.49
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccccc1
InChIKey: VFGWQQNKIVMZLG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.46, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@]3(CO)C(=O)OC
InChIKey: RCEFXZXHYFOPIE-GJZACXSBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.43, ALogP 2.57, HBA 4, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(Br)cc1cc(-c3nnn[nH]3)c(=O)oc12
InChIKey: DZXMQNKIZBOASB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.12, ALogP 1.54, HBA 8, HBD 2, PSA 152.18, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: VTYUOMASBKDZEV-SSHOQMIRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 564.09, ALogP 2.43, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-LLVKDONJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCKIZDFSANWPQZ-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LRWYTOMFGJWYFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.42, ALogP 0.83, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: DDJFEVNAMKGVES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 518.57, ALogP 4.06, HBA 10, HBD 3, PSA 134.87, QED 0.23
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LHVFNERWJYBEJN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.37, ALogP 4.71, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-SFTDATJTSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Inhibition of human TRPML3-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
InChIKey: NBSJZWFDNFWQDN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using Histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.63, ALogP 5.2, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): Cc1cc(-c2c(C)nc(C)n2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: ZNGCWFPZUBLLOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: MOXXHXUPYUFVOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 744.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.47, ALogP 1.08, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(C)n2)c(-c2cn(C)nn2)c1
InChIKey: BHUOTMULUBCHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.41, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIKey: NYNZQNWKBKUAII-KDOFPFPSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) in presence of [gamma-33P]ATP by hotspot kinase assay
Measurement: IC50 = 237.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YXWAKKCWEACOQW-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1144.35
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)NC3CN4CCC3CC4)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: HVBHTECACAVQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.63, ALogP 0.75, HBA 11, HBD 4, PSA 121.78, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-LQJIQPLVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in CHK1 phosphorylation incubated for 4 hrs
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: CNONOFMPWKREIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)C(C)C
InChIKey: GFABJVBAIQBMNP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.57, ALogP 3.02, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC(c1ccccc1)c1ccccc1
InChIKey: NDBPANBCCKECLK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.63, ALogP 3.53, HBA 4, HBD 4, PSA 101.35, QED 0.19
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: SIHZJQZSPAIYMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.16, HBA 4, HBD 1, PSA 70.69, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCNCC1)c1cc(F)ccc1N2
InChIKey: NZTNTJJXYHMEGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells assessed as inhibition of dopamine-induced calcium accumulation
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 307.37, ALogP 4.23, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(=O)n(C)ccc3c2)[nH]1
InChIKey: HRMSPADHUDDHPW-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PZGXSHMVAJZHIL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.53, ALogP 4.22, HBA 6, HBD 2, PSA 100.94, QED 0.48
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PRPSLWLCCSUXRU-PFJBEOSVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 874.11, ALogP 0.25, HBA 12, HBD 9, PSA 263.45, QED 0.06
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: GEFRGFSOXCXXSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: PZFCCDACDZEZSJ-SYMSHFKGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.9, ALogP 5.59, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): NC1CC12CCc1ccccc12
InChIKey: SGGAHRNIDLQRJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 159.23, ALogP 1.6, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIKey: DETLVKOXLCNRCJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.3, ALogP 4.6, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)CCCC3
InChIKey: QZEZKSMIUTYGRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Cl)ccc32)cc1
InChIKey: IQDUEAVZOHIZHX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.81, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PJQXOWLFWLVNJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of biotinylated full-length STK10 expressed in Escherichia coli DH10Bac assessed as transfer of radiolabelled phosphate from ATP by OMNIA enzymatic assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-IBGZPJMESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)cc21
InChIKey: HKIARJIHQHADQP-MHPKPXDFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.1, ALogP 3.16, HBA 10, HBD 3, PSA 153.73, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: HVBAWGHCQIJWMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 321.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.46, ALogP 1.18, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(-c2cn(C)nn2)c1
InChIKey: MMMRGZLSUKMQOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 360.42, ALogP 2.7, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cccc(Cl)c1
InChIKey: IABWDXKLHPEEBX-SZQRVLIRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluorescent substrate using 5FAM-LAQAVRSSSRK-5TAMRA as substrate by biochemical assay
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.9, ALogP 2.15, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccco4)n3)c1)CC2
InChIKey: NSYBFCBVMIYRAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 2 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 76830 nM (pChEMBL 4.110000133514404)
Descriptors: MW 513.6, ALogP 4.59, HBA 8, HBD 2, PSA 101.75, QED 0.34
Compound (SMILES): CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KTSVBNSBXWVDTE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.31, ALogP 2.27, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-ZCIWVVNKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)cnc1N
InChIKey: AQBPBCWVAXDEAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: JUAMMZGBBGJIKS-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 501.67, ALogP 5.71, HBA 6, HBD 1, PSA 56.25, QED 0.18
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: YUHCJHVTKGYFCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.65, ALogP 1.5, HBA 9, HBD 1, PSA 100.13, QED 0.55
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4Cl)CC3)cc2[nH]c1=O
InChIKey: HBQCPOVYLRNWOU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Fluorescence Anisotropy Binding Assay: PARP6: Recombinant full length GST tagged PARP6 protein was diluted to 160 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.94, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): COc1cc2c(cc1OCC(F)(F)F)CCN1CC(CC(C)C)C(O)CC21
InChIKey: JXFGMMABBUBPCW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: QWLYILUODIZPOK-ZSQFBXSQSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527.6, ALogP 4.22, HBA 5, HBD 4, PSA 134.51, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: ALYSSPGOUMAGSF-QRWLVFNGSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 by whole cell voltage clamp analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)nc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: CIGOMCAFKVJNOA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 519.56, ALogP 3.45, HBA 11, HBD 3, PSA 147.76, QED 0.23
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23
InChIKey: VTJYPZHCSHQJME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 550.46, ALogP 3.36, HBA 7, HBD 1, PSA 82.42, QED 0.59
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: DZPXNXYARLTMGL-GASCZTMLSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.48, ALogP 2.39, HBA 7, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BTEUURMBUUDUGB-SVZXGPMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.34, ALogP 2.8, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: GYMOXCZIQHPXOH-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of human GRK3 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 4.37, HBA 7, HBD 3, PSA 100.64, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine receptor M2 expressed in human HEK293T cells coexpressing NlucN-mini-Gsi assessed as inhibition of iperoxo-induced mini-Gsi recruitment by measuring equilibrium binding constant by nano-luciferase technique
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: TWOXPNAILYKJPT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of obeticholic acid by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: BPHJDOCHBUUJJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: LQLASCOWIMXGMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 589.12, ALogP 5.58, HBA 9, HBD 5, PSA 162.41, QED 0.09
Compound (SMILES): COc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl
InChIKey: PFLWENDTYLYORX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.95, ALogP 2.54, HBA 11, HBD 2, PSA 123.83, QED 0.37
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-YESZJQIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 24 hrs by LC-MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: GDJNAASAKVZJNI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): CN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZYMDLHXPHHEHKX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 incubated for 15 mins by fluorogenic assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 639.17, ALogP 6.33, HBA 6, HBD 3, PSA 133.24, QED 0.19